Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/779/Gau-165898.inp" -scrdir="/scratch/webmo-77271/779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 165899. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Aug-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=32GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone) ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=32201,71=1,72=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=32205,71=1,72=19,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- 4CzIPN_C2_redo -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.71316 1.19493 0.21581 C 2.12063 1.17673 0.24093 C 2.83724 0.00006 0. C 2.12067 -1.17664 -0.24093 C 0.71321 -1.1949 -0.21581 N 0.04701 -2.41437 -0.45947 C 0.07205 -3.55161 0.36829 C 0.65301 -3.72363 1.62037 C 0.51921 -4.96561 2.22915 C -0.1823 -6.00941 1.61068 C -0.76526 -5.82858 0.36385 C -0.6371 -4.59124 -0.27043 C -1.09751 -4.07509 -1.54182 C -0.65733 -2.73744 -1.62876 C -0.87597 -1.96354 -2.76162 C -1.57844 -2.54266 -3.81182 C -2.04143 -3.86351 -3.73731 C -1.80039 -4.63689 -2.60917 H -2.14631 -5.66241 -2.559 H -2.58783 -4.2849 -4.57231 H -1.76665 -1.9604 -4.70585 H -0.51317 -0.94634 -2.82371 H -1.31082 -6.63454 -0.1122 H -0.27092 -6.96438 2.11418 H 0.96578 -5.12568 3.20321 H 1.18624 -2.92165 2.11325 C 2.83677 -2.36221 -0.59952 N 3.42144 -3.30241 -0.91011 N 4.2466 0.00009 0. C 5.06555 0.45813 -1.04227 C 4.70545 0.97137 -2.28364 C 5.73036 1.33463 -3.14944 C 7.07676 1.18356 -2.78963 C 7.42661 0.66016 -1.55193 C 6.41507 0.28971 -0.66359 C 6.41508 -0.28945 0.66359 C 5.06557 -0.45792 1.04227 C 4.70549 -0.97118 2.28364 C 5.73041 -1.3344 3.14944 C 7.0768 -1.18327 2.78963 C 7.42664 -0.65986 1.55193 H 8.46828 -0.53705 1.28001 H 7.85099 -1.47527 3.4887 H 5.48059 -1.74014 4.1224 H 3.66744 -1.08507 2.56872 H 8.46825 0.5374 -1.28001 H 7.85093 1.47559 -3.4887 H 5.48052 1.74037 -4.1224 H 3.6674 1.08522 -2.56872 C 2.83667 2.36233 0.59952 N 3.4213 3.30255 0.91011 N 0.04691 2.41437 0.45947 C -0.65744 2.73741 1.62876 C -0.87605 1.96351 2.76162 C -1.57855 2.5426 3.81181 C -2.04159 3.86343 3.7373 C -1.80058 4.63681 2.60917 C -1.09768 4.07505 1.54182 C -0.63729 4.59122 0.27043 C 0.07191 3.55161 -0.36829 C 0.65286 3.72366 -1.62037 C 0.51901 4.96563 -2.22915 C -0.18255 6.0094 -1.61068 C -0.7655 5.82855 -0.36385 H -1.31109 6.63449 0.1122 H -0.2712 6.96437 -2.11418 H 0.96557 5.12572 -3.20321 H 1.18612 2.9217 -2.11325 H -2.14654 5.66232 2.559 H -2.588 4.2848 4.57231 H -1.76673 1.96032 4.70585 H -0.51321 0.94632 2.8237 N -1.41376 -0.00003 0. C -2.23958 -0.62722 0.94937 C -1.89579 -1.33834 2.09362 C -2.92474 -1.84138 2.88015 C -4.26922 -1.63453 2.54314 C -4.60767 -0.90961 1.40901 C -3.58842 -0.39882 0.60279 C -3.58844 0.39868 -0.6028 C -2.23961 0.62713 -0.94937 C -1.89584 1.33826 -2.09362 C -2.92481 1.84127 -2.88015 C -4.26928 1.63435 -2.54314 C -4.60771 0.90943 -1.40901 H -5.64646 0.73839 -1.15301 H -5.04781 2.03962 -3.17805 H -2.67806 2.4005 -3.77488 H -0.86396 1.4911 -2.37633 H -5.64643 -0.73862 1.153 H -5.04772 -2.03982 3.17805 H -2.67796 -2.40061 3.77487 H -0.8639 -1.49113 2.37633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 estimate D2E/DX2 ! ! R2 R(1,6) 1.4082 estimate D2E/DX2 ! ! R3 R(1,74) 1.4138 estimate D2E/DX2 ! ! R4 R(2,3) 1.4078 estimate D2E/DX2 ! ! R5 R(2,53) 1.4108 estimate D2E/DX2 ! ! R6 R(3,4) 1.3986 estimate D2E/DX2 ! ! R7 R(3,51) 1.4307 estimate D2E/DX2 ! ! R8 R(4,5) 1.3986 estimate D2E/DX2 ! ! R9 R(4,30) 1.4094 estimate D2E/DX2 ! ! R10 R(5,6) 1.4078 estimate D2E/DX2 ! ! R11 R(5,28) 1.4307 estimate D2E/DX2 ! ! R12 R(6,7) 1.4108 estimate D2E/DX2 ! ! R13 R(7,8) 1.4068 estimate D2E/DX2 ! ! R14 R(7,15) 1.4027 estimate D2E/DX2 ! ! R15 R(8,9) 1.391 estimate D2E/DX2 ! ! R16 R(8,13) 1.4113 estimate D2E/DX2 ! ! R17 R(9,10) 1.3896 estimate D2E/DX2 ! ! R18 R(9,27) 1.0819 estimate D2E/DX2 ! ! R19 R(10,11) 1.4015 estimate D2E/DX2 ! ! R20 R(10,26) 1.0834 estimate D2E/DX2 ! ! R21 R(11,12) 1.3882 estimate D2E/DX2 ! ! R22 R(11,25) 1.0832 estimate D2E/DX2 ! ! R23 R(12,13) 1.3963 estimate D2E/DX2 ! ! R24 R(12,24) 1.0834 estimate D2E/DX2 ! ! R25 R(13,14) 1.4474 estimate D2E/DX2 ! ! R26 R(14,15) 1.4109 estimate D2E/DX2 ! ! R27 R(14,19) 1.396 estimate D2E/DX2 ! ! R28 R(15,16) 1.3893 estimate D2E/DX2 ! ! R29 R(16,17) 1.3899 estimate D2E/DX2 ! ! R30 R(16,23) 1.0818 estimate D2E/DX2 ! ! R31 R(17,18) 1.4016 estimate D2E/DX2 ! ! R32 R(17,22) 1.0834 estimate D2E/DX2 ! ! R33 R(18,19) 1.3889 estimate D2E/DX2 ! ! R34 R(18,21) 1.0832 estimate D2E/DX2 ! ! R35 R(19,20) 1.0835 estimate D2E/DX2 ! ! R36 R(28,29) 1.1499 estimate D2E/DX2 ! ! R37 R(30,31) 1.4024 estimate D2E/DX2 ! ! R38 R(30,38) 1.4024 estimate D2E/DX2 ! ! R39 R(31,32) 1.3907 estimate D2E/DX2 ! ! R40 R(31,36) 1.4117 estimate D2E/DX2 ! ! R41 R(32,33) 1.39 estimate D2E/DX2 ! ! R42 R(32,50) 1.0825 estimate D2E/DX2 ! ! R43 R(33,34) 1.4018 estimate D2E/DX2 ! ! R44 R(33,49) 1.0834 estimate D2E/DX2 ! ! R45 R(34,35) 1.3886 estimate D2E/DX2 ! ! R46 R(34,48) 1.0832 estimate D2E/DX2 ! ! R47 R(35,36) 1.3963 estimate D2E/DX2 ! ! R48 R(35,47) 1.0835 estimate D2E/DX2 ! ! R49 R(36,37) 1.448 estimate D2E/DX2 ! ! R50 R(37,38) 1.4117 estimate D2E/DX2 ! ! R51 R(37,42) 1.3963 estimate D2E/DX2 ! ! R52 R(38,39) 1.3907 estimate D2E/DX2 ! ! R53 R(39,40) 1.39 estimate D2E/DX2 ! ! R54 R(39,46) 1.0825 estimate D2E/DX2 ! ! R55 R(40,41) 1.4018 estimate D2E/DX2 ! ! R56 R(40,45) 1.0834 estimate D2E/DX2 ! ! R57 R(41,42) 1.3886 estimate D2E/DX2 ! ! R58 R(41,44) 1.0832 estimate D2E/DX2 ! ! R59 R(42,43) 1.0835 estimate D2E/DX2 ! ! R60 R(51,52) 1.1499 estimate D2E/DX2 ! ! R61 R(53,54) 1.4027 estimate D2E/DX2 ! ! R62 R(53,61) 1.4068 estimate D2E/DX2 ! ! R63 R(54,55) 1.3893 estimate D2E/DX2 ! ! R64 R(54,59) 1.4109 estimate D2E/DX2 ! ! R65 R(55,56) 1.3899 estimate D2E/DX2 ! ! R66 R(55,73) 1.0818 estimate D2E/DX2 ! ! R67 R(56,57) 1.4016 estimate D2E/DX2 ! ! R68 R(56,72) 1.0834 estimate D2E/DX2 ! ! R69 R(57,58) 1.3889 estimate D2E/DX2 ! ! R70 R(57,71) 1.0832 estimate D2E/DX2 ! ! R71 R(58,59) 1.396 estimate D2E/DX2 ! ! R72 R(58,70) 1.0835 estimate D2E/DX2 ! ! R73 R(59,60) 1.4474 estimate D2E/DX2 ! ! R74 R(60,61) 1.4113 estimate D2E/DX2 ! ! R75 R(60,65) 1.3963 estimate D2E/DX2 ! ! R76 R(61,62) 1.391 estimate D2E/DX2 ! ! R77 R(62,63) 1.3896 estimate D2E/DX2 ! ! R78 R(62,69) 1.0819 estimate D2E/DX2 ! ! R79 R(63,64) 1.4015 estimate D2E/DX2 ! ! R80 R(63,68) 1.0834 estimate D2E/DX2 ! ! R81 R(64,65) 1.3882 estimate D2E/DX2 ! ! R82 R(64,67) 1.0832 estimate D2E/DX2 ! ! R83 R(65,66) 1.0834 estimate D2E/DX2 ! ! R84 R(74,75) 1.4059 estimate D2E/DX2 ! ! R85 R(74,82) 1.4059 estimate D2E/DX2 ! ! R86 R(75,76) 1.3904 estimate D2E/DX2 ! ! R87 R(75,80) 1.4113 estimate D2E/DX2 ! ! R88 R(76,77) 1.3894 estimate D2E/DX2 ! ! R89 R(76,94) 1.0808 estimate D2E/DX2 ! ! R90 R(77,78) 1.4014 estimate D2E/DX2 ! ! R91 R(77,93) 1.0836 estimate D2E/DX2 ! ! R92 R(78,79) 1.3879 estimate D2E/DX2 ! ! R93 R(78,92) 1.0833 estimate D2E/DX2 ! ! R94 R(79,80) 1.3963 estimate D2E/DX2 ! ! R95 R(79,91) 1.0834 estimate D2E/DX2 ! ! R96 R(80,81) 1.4455 estimate D2E/DX2 ! ! R97 R(81,82) 1.4113 estimate D2E/DX2 ! ! R98 R(81,86) 1.3963 estimate D2E/DX2 ! ! R99 R(82,83) 1.3904 estimate D2E/DX2 ! ! R100 R(83,84) 1.3894 estimate D2E/DX2 ! ! R101 R(83,90) 1.0808 estimate D2E/DX2 ! ! R102 R(84,85) 1.4014 estimate D2E/DX2 ! ! R103 R(84,89) 1.0836 estimate D2E/DX2 ! ! R104 R(85,86) 1.3879 estimate D2E/DX2 ! ! R105 R(85,88) 1.0833 estimate D2E/DX2 ! ! R106 R(86,87) 1.0834 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1444 estimate D2E/DX2 ! ! A2 A(2,1,74) 120.4278 estimate D2E/DX2 ! ! A3 A(6,1,74) 120.4278 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8729 estimate D2E/DX2 ! ! A5 A(1,2,53) 121.3838 estimate D2E/DX2 ! ! A6 A(3,2,53) 118.7006 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3356 estimate D2E/DX2 ! ! A8 A(2,3,51) 119.6116 estimate D2E/DX2 ! ! A9 A(4,3,51) 118.9414 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.3582 estimate D2E/DX2 ! ! A11 A(3,4,30) 120.8209 estimate D2E/DX2 ! ! A12 A(5,4,30) 120.8209 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3356 estimate D2E/DX2 ! ! A14 A(4,5,28) 118.9414 estimate D2E/DX2 ! ! A15 A(6,5,28) 119.6116 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8729 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.3838 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.7006 estimate D2E/DX2 ! ! A19 A(6,7,8) 126.0668 estimate D2E/DX2 ! ! A20 A(6,7,15) 125.4614 estimate D2E/DX2 ! ! A21 A(8,7,15) 108.254 estimate D2E/DX2 ! ! A22 A(7,8,9) 129.5723 estimate D2E/DX2 ! ! A23 A(7,8,13) 108.6789 estimate D2E/DX2 ! ! A24 A(9,8,13) 121.7459 estimate D2E/DX2 ! ! A25 A(8,9,10) 117.6885 estimate D2E/DX2 ! ! A26 A(8,9,27) 121.6191 estimate D2E/DX2 ! ! A27 A(10,9,27) 120.691 estimate D2E/DX2 ! ! A28 A(9,10,11) 121.3674 estimate D2E/DX2 ! ! A29 A(9,10,26) 119.0924 estimate D2E/DX2 ! ! A30 A(11,10,26) 119.5401 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.6333 estimate D2E/DX2 ! ! A32 A(10,11,25) 119.5009 estimate D2E/DX2 ! ! A33 A(12,11,25) 119.8655 estimate D2E/DX2 ! ! A34 A(11,12,13) 119.0037 estimate D2E/DX2 ! ! A35 A(11,12,24) 120.6102 estimate D2E/DX2 ! ! A36 A(13,12,24) 120.386 estimate D2E/DX2 ! ! A37 A(8,13,12) 119.5594 estimate D2E/DX2 ! ! A38 A(8,13,14) 107.1392 estimate D2E/DX2 ! ! A39 A(12,13,14) 133.3013 estimate D2E/DX2 ! ! A40 A(13,14,15) 107.0369 estimate D2E/DX2 ! ! A41 A(13,14,19) 133.4927 estimate D2E/DX2 ! ! A42 A(15,14,19) 119.4394 estimate D2E/DX2 ! ! A43 A(7,15,14) 108.8833 estimate D2E/DX2 ! ! A44 A(7,15,16) 129.0833 estimate D2E/DX2 ! ! A45 A(14,15,16) 121.9564 estimate D2E/DX2 ! ! A46 A(15,16,17) 117.6184 estimate D2E/DX2 ! ! A47 A(15,16,23) 121.1862 estimate D2E/DX2 ! ! A48 A(17,16,23) 121.1953 estimate D2E/DX2 ! ! A49 A(16,17,18) 121.2949 estimate D2E/DX2 ! ! A50 A(16,17,22) 119.1694 estimate D2E/DX2 ! ! A51 A(18,17,22) 119.5352 estimate D2E/DX2 ! ! A52 A(17,18,19) 120.7041 estimate D2E/DX2 ! ! A53 A(17,18,21) 119.4882 estimate D2E/DX2 ! ! A54 A(19,18,21) 119.8067 estimate D2E/DX2 ! ! A55 A(14,19,18) 118.9689 estimate D2E/DX2 ! ! A56 A(14,19,20) 120.415 estimate D2E/DX2 ! ! A57 A(18,19,20) 120.615 estimate D2E/DX2 ! ! A58 A(4,30,31) 125.7291 estimate D2E/DX2 ! ! A59 A(4,30,38) 125.7291 estimate D2E/DX2 ! ! A60 A(31,30,38) 108.5419 estimate D2E/DX2 ! ! A61 A(30,31,32) 129.2508 estimate D2E/DX2 ! ! A62 A(30,31,36) 108.6567 estimate D2E/DX2 ! ! A63 A(32,31,36) 122.0719 estimate D2E/DX2 ! ! A64 A(31,32,33) 117.4857 estimate D2E/DX2 ! ! A65 A(31,32,50) 121.4789 estimate D2E/DX2 ! ! A66 A(33,32,50) 121.0353 estimate D2E/DX2 ! ! A67 A(32,33,34) 121.3433 estimate D2E/DX2 ! ! A68 A(32,33,49) 119.1598 estimate D2E/DX2 ! ! A69 A(34,33,49) 119.4968 estimate D2E/DX2 ! ! A70 A(33,34,35) 120.7564 estimate D2E/DX2 ! ! A71 A(33,34,48) 119.4552 estimate D2E/DX2 ! ! A72 A(35,34,48) 119.788 estimate D2E/DX2 ! ! A73 A(34,35,36) 118.9833 estimate D2E/DX2 ! ! A74 A(34,35,47) 120.57 estimate D2E/DX2 ! ! A75 A(36,35,47) 120.4463 estimate D2E/DX2 ! ! A76 A(31,36,35) 119.3551 estimate D2E/DX2 ! ! A77 A(31,36,37) 107.0721 estimate D2E/DX2 ! ! A78 A(35,36,37) 133.5687 estimate D2E/DX2 ! ! A79 A(36,37,38) 107.0721 estimate D2E/DX2 ! ! A80 A(36,37,42) 133.5687 estimate D2E/DX2 ! ! A81 A(38,37,42) 119.3551 estimate D2E/DX2 ! ! A82 A(30,38,37) 108.6567 estimate D2E/DX2 ! ! A83 A(30,38,39) 129.2508 estimate D2E/DX2 ! ! A84 A(37,38,39) 122.0719 estimate D2E/DX2 ! ! A85 A(38,39,40) 117.4857 estimate D2E/DX2 ! ! A86 A(38,39,46) 121.4789 estimate D2E/DX2 ! ! A87 A(40,39,46) 121.0353 estimate D2E/DX2 ! ! A88 A(39,40,41) 121.3433 estimate D2E/DX2 ! ! A89 A(39,40,45) 119.1598 estimate D2E/DX2 ! ! A90 A(41,40,45) 119.4968 estimate D2E/DX2 ! ! A91 A(40,41,42) 120.7564 estimate D2E/DX2 ! ! A92 A(40,41,44) 119.4552 estimate D2E/DX2 ! ! A93 A(42,41,44) 119.788 estimate D2E/DX2 ! ! A94 A(37,42,41) 118.9833 estimate D2E/DX2 ! ! A95 A(37,42,43) 120.4463 estimate D2E/DX2 ! ! A96 A(41,42,43) 120.57 estimate D2E/DX2 ! ! A97 A(2,53,54) 125.4614 estimate D2E/DX2 ! ! A98 A(2,53,61) 126.0668 estimate D2E/DX2 ! ! A99 A(54,53,61) 108.254 estimate D2E/DX2 ! ! A100 A(53,54,55) 129.0833 estimate D2E/DX2 ! ! A101 A(53,54,59) 108.8833 estimate D2E/DX2 ! ! A102 A(55,54,59) 121.9564 estimate D2E/DX2 ! ! A103 A(54,55,56) 117.6184 estimate D2E/DX2 ! ! A104 A(54,55,73) 121.1862 estimate D2E/DX2 ! ! A105 A(56,55,73) 121.1953 estimate D2E/DX2 ! ! A106 A(55,56,57) 121.2949 estimate D2E/DX2 ! ! A107 A(55,56,72) 119.1694 estimate D2E/DX2 ! ! A108 A(57,56,72) 119.5352 estimate D2E/DX2 ! ! A109 A(56,57,58) 120.7041 estimate D2E/DX2 ! ! A110 A(56,57,71) 119.4882 estimate D2E/DX2 ! ! A111 A(58,57,71) 119.8067 estimate D2E/DX2 ! ! A112 A(57,58,59) 118.9689 estimate D2E/DX2 ! ! A113 A(57,58,70) 120.615 estimate D2E/DX2 ! ! A114 A(59,58,70) 120.415 estimate D2E/DX2 ! ! A115 A(54,59,58) 119.4394 estimate D2E/DX2 ! ! A116 A(54,59,60) 107.0369 estimate D2E/DX2 ! ! A117 A(58,59,60) 133.4927 estimate D2E/DX2 ! ! A118 A(59,60,61) 107.1392 estimate D2E/DX2 ! ! A119 A(59,60,65) 133.3013 estimate D2E/DX2 ! ! A120 A(61,60,65) 119.5594 estimate D2E/DX2 ! ! A121 A(53,61,60) 108.6789 estimate D2E/DX2 ! ! A122 A(53,61,62) 129.5723 estimate D2E/DX2 ! ! A123 A(60,61,62) 121.7459 estimate D2E/DX2 ! ! A124 A(61,62,63) 117.6885 estimate D2E/DX2 ! ! A125 A(61,62,69) 121.6191 estimate D2E/DX2 ! ! A126 A(63,62,69) 120.691 estimate D2E/DX2 ! ! A127 A(62,63,64) 121.3674 estimate D2E/DX2 ! ! A128 A(62,63,68) 119.0924 estimate D2E/DX2 ! ! A129 A(64,63,68) 119.5401 estimate D2E/DX2 ! ! A130 A(63,64,65) 120.6333 estimate D2E/DX2 ! ! A131 A(63,64,67) 119.5009 estimate D2E/DX2 ! ! A132 A(65,64,67) 119.8655 estimate D2E/DX2 ! ! A133 A(60,65,64) 119.0037 estimate D2E/DX2 ! ! A134 A(60,65,66) 120.386 estimate D2E/DX2 ! ! A135 A(64,65,66) 120.6102 estimate D2E/DX2 ! ! A136 A(1,74,75) 125.9719 estimate D2E/DX2 ! ! A137 A(1,74,82) 125.9719 estimate D2E/DX2 ! ! A138 A(75,74,82) 108.0562 estimate D2E/DX2 ! ! A139 A(74,75,76) 129.6906 estimate D2E/DX2 ! ! A140 A(74,75,80) 108.8669 estimate D2E/DX2 ! ! A141 A(76,75,80) 121.4132 estimate D2E/DX2 ! ! A142 A(75,76,77) 117.9005 estimate D2E/DX2 ! ! A143 A(75,76,94) 121.5778 estimate D2E/DX2 ! ! A144 A(77,76,94) 120.5185 estimate D2E/DX2 ! ! A145 A(76,77,78) 121.3932 estimate D2E/DX2 ! ! A146 A(76,77,93) 119.0532 estimate D2E/DX2 ! ! A147 A(78,77,93) 119.5528 estimate D2E/DX2 ! ! A148 A(77,78,79) 120.5007 estimate D2E/DX2 ! ! A149 A(77,78,92) 119.5576 estimate D2E/DX2 ! ! A150 A(79,78,92) 119.9407 estimate D2E/DX2 ! ! A151 A(78,79,80) 119.0035 estimate D2E/DX2 ! ! A152 A(78,79,91) 120.6192 estimate D2E/DX2 ! ! A153 A(80,79,91) 120.377 estimate D2E/DX2 ! ! A154 A(75,80,79) 119.7795 estimate D2E/DX2 ! ! A155 A(75,80,81) 107.105 estimate D2E/DX2 ! ! A156 A(79,80,81) 133.1073 estimate D2E/DX2 ! ! A157 A(80,81,82) 107.105 estimate D2E/DX2 ! ! A158 A(80,81,86) 133.1073 estimate D2E/DX2 ! ! A159 A(82,81,86) 119.7795 estimate D2E/DX2 ! ! A160 A(74,82,81) 108.8669 estimate D2E/DX2 ! ! A161 A(74,82,83) 129.6906 estimate D2E/DX2 ! ! A162 A(81,82,83) 121.4132 estimate D2E/DX2 ! ! A163 A(82,83,84) 117.9005 estimate D2E/DX2 ! ! A164 A(82,83,90) 121.5778 estimate D2E/DX2 ! ! A165 A(84,83,90) 120.5185 estimate D2E/DX2 ! ! A166 A(83,84,85) 121.3932 estimate D2E/DX2 ! ! A167 A(83,84,89) 119.0532 estimate D2E/DX2 ! ! A168 A(85,84,89) 119.5528 estimate D2E/DX2 ! ! A169 A(84,85,86) 120.5007 estimate D2E/DX2 ! ! A170 A(84,85,88) 119.5576 estimate D2E/DX2 ! ! A171 A(86,85,88) 119.9407 estimate D2E/DX2 ! ! A172 A(81,86,85) 119.0035 estimate D2E/DX2 ! ! A173 A(81,86,87) 120.377 estimate D2E/DX2 ! ! A174 A(85,86,87) 120.6192 estimate D2E/DX2 ! ! A175 L(5,28,29,8,-1) 180.9994 estimate D2E/DX2 ! ! A176 L(3,51,52,31,-1) 179.8811 estimate D2E/DX2 ! ! A177 L(5,28,29,8,-2) 179.0564 estimate D2E/DX2 ! ! A178 L(3,51,52,31,-2) 181.4027 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.3123 estimate D2E/DX2 ! ! D2 D(6,1,2,53) -178.9038 estimate D2E/DX2 ! ! D3 D(74,1,2,3) 178.6877 estimate D2E/DX2 ! ! D4 D(74,1,2,53) 1.0962 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3123 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -178.9038 estimate D2E/DX2 ! ! D7 D(74,1,6,5) 178.6877 estimate D2E/DX2 ! ! D8 D(74,1,6,7) 1.0962 estimate D2E/DX2 ! ! D9 D(2,1,74,75) -113.2119 estimate D2E/DX2 ! ! D10 D(2,1,74,82) 66.7881 estimate D2E/DX2 ! ! D11 D(6,1,74,75) 66.7881 estimate D2E/DX2 ! ! D12 D(6,1,74,82) -113.2119 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 2.6883 estimate D2E/DX2 ! ! D14 D(1,2,3,51) -173.4329 estimate D2E/DX2 ! ! D15 D(53,2,3,4) -179.6558 estimate D2E/DX2 ! ! D16 D(53,2,3,51) 4.223 estimate D2E/DX2 ! ! D17 D(1,2,53,54) 70.3995 estimate D2E/DX2 ! ! D18 D(1,2,53,61) -115.6012 estimate D2E/DX2 ! ! D19 D(3,2,53,54) -107.2195 estimate D2E/DX2 ! ! D20 D(3,2,53,61) 66.7797 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -1.3469 estimate D2E/DX2 ! ! D22 D(2,3,4,30) 178.6531 estimate D2E/DX2 ! ! D23 D(51,3,4,5) 174.7997 estimate D2E/DX2 ! ! D24 D(51,3,4,30) -5.2003 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -1.3469 estimate D2E/DX2 ! ! D26 D(3,4,5,28) 174.7997 estimate D2E/DX2 ! ! D27 D(30,4,5,6) 178.6531 estimate D2E/DX2 ! ! D28 D(30,4,5,28) -5.2003 estimate D2E/DX2 ! ! D29 D(3,4,30,31) -77.8486 estimate D2E/DX2 ! ! D30 D(3,4,30,38) 102.1514 estimate D2E/DX2 ! ! D31 D(5,4,30,31) 102.1514 estimate D2E/DX2 ! ! D32 D(5,4,30,38) -77.8486 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 2.6883 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -179.6558 estimate D2E/DX2 ! ! D35 D(28,5,6,1) -173.4329 estimate D2E/DX2 ! ! D36 D(28,5,6,7) 4.223 estimate D2E/DX2 ! ! D37 D(1,6,7,8) -115.6012 estimate D2E/DX2 ! ! D38 D(1,6,7,15) 70.3995 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 66.7797 estimate D2E/DX2 ! ! D40 D(5,6,7,15) -107.2195 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 4.8564 estimate D2E/DX2 ! ! D42 D(6,7,8,13) -175.7746 estimate D2E/DX2 ! ! D43 D(15,7,8,9) 179.7122 estimate D2E/DX2 ! ! D44 D(15,7,8,13) -0.9188 estimate D2E/DX2 ! ! D45 D(6,7,15,14) 175.6431 estimate D2E/DX2 ! ! D46 D(6,7,15,16) -1.1659 estimate D2E/DX2 ! ! D47 D(8,7,15,14) 0.7482 estimate D2E/DX2 ! ! D48 D(8,7,15,16) -176.0608 estimate D2E/DX2 ! ! D49 D(7,8,9,10) 179.6068 estimate D2E/DX2 ! ! D50 D(7,8,9,27) 0.0283 estimate D2E/DX2 ! ! D51 D(13,8,9,10) 0.3098 estimate D2E/DX2 ! ! D52 D(13,8,9,27) -179.2687 estimate D2E/DX2 ! ! D53 D(7,8,13,12) -179.376 estimate D2E/DX2 ! ! D54 D(7,8,13,14) 0.7287 estimate D2E/DX2 ! ! D55 D(9,8,13,12) 0.052 estimate D2E/DX2 ! ! D56 D(9,8,13,14) -179.8433 estimate D2E/DX2 ! ! D57 D(8,9,10,11) -0.3616 estimate D2E/DX2 ! ! D58 D(8,9,10,26) 179.7923 estimate D2E/DX2 ! ! D59 D(27,9,10,11) 179.221 estimate D2E/DX2 ! ! D60 D(27,9,10,26) -0.6251 estimate D2E/DX2 ! ! D61 D(9,10,11,12) 0.0515 estimate D2E/DX2 ! ! D62 D(9,10,11,25) -179.7849 estimate D2E/DX2 ! ! D63 D(26,10,11,12) 179.8969 estimate D2E/DX2 ! ! D64 D(26,10,11,25) 0.0606 estimate D2E/DX2 ! ! D65 D(10,11,12,13) 0.3189 estimate D2E/DX2 ! ! D66 D(10,11,12,24) -179.7576 estimate D2E/DX2 ! ! D67 D(25,11,12,13) -179.8453 estimate D2E/DX2 ! ! D68 D(25,11,12,24) 0.0781 estimate D2E/DX2 ! ! D69 D(11,12,13,8) -0.3671 estimate D2E/DX2 ! ! D70 D(11,12,13,14) 179.4954 estimate D2E/DX2 ! ! D71 D(24,12,13,8) 179.7093 estimate D2E/DX2 ! ! D72 D(24,12,13,14) -0.4282 estimate D2E/DX2 ! ! D73 D(8,13,14,15) -0.268 estimate D2E/DX2 ! ! D74 D(8,13,14,19) 177.6194 estimate D2E/DX2 ! ! D75 D(12,13,14,15) 179.8572 estimate D2E/DX2 ! ! D76 D(12,13,14,19) -2.2555 estimate D2E/DX2 ! ! D77 D(13,14,15,7) -0.2932 estimate D2E/DX2 ! ! D78 D(13,14,15,16) 176.7877 estimate D2E/DX2 ! ! D79 D(19,14,15,7) -178.5334 estimate D2E/DX2 ! ! D80 D(19,14,15,16) -1.4526 estimate D2E/DX2 ! ! D81 D(13,14,19,18) -177.2632 estimate D2E/DX2 ! ! D82 D(13,14,19,20) 2.3577 estimate D2E/DX2 ! ! D83 D(15,14,19,18) 0.4173 estimate D2E/DX2 ! ! D84 D(15,14,19,20) -179.9618 estimate D2E/DX2 ! ! D85 D(7,15,16,17) 177.9113 estimate D2E/DX2 ! ! D86 D(7,15,16,23) -2.1401 estimate D2E/DX2 ! ! D87 D(14,15,16,17) 1.4703 estimate D2E/DX2 ! ! D88 D(14,15,16,23) -178.5811 estimate D2E/DX2 ! ! D89 D(15,16,17,18) -0.4994 estimate D2E/DX2 ! ! D90 D(15,16,17,22) 179.7567 estimate D2E/DX2 ! ! D91 D(23,16,17,18) 179.552 estimate D2E/DX2 ! ! D92 D(23,16,17,22) -0.1919 estimate D2E/DX2 ! ! D93 D(16,17,18,19) -0.4905 estimate D2E/DX2 ! ! D94 D(16,17,18,21) 179.8656 estimate D2E/DX2 ! ! D95 D(22,17,18,19) 179.2525 estimate D2E/DX2 ! ! D96 D(22,17,18,21) -0.3915 estimate D2E/DX2 ! ! D97 D(17,18,19,14) 0.5233 estimate D2E/DX2 ! ! D98 D(17,18,19,20) -179.0968 estimate D2E/DX2 ! ! D99 D(21,18,19,14) -179.8338 estimate D2E/DX2 ! ! D100 D(21,18,19,20) 0.5461 estimate D2E/DX2 ! ! D101 D(4,30,31,32) -1.5719 estimate D2E/DX2 ! ! D102 D(4,30,31,36) -179.9203 estimate D2E/DX2 ! ! D103 D(38,30,31,32) 178.4281 estimate D2E/DX2 ! ! D104 D(38,30,31,36) 0.0797 estimate D2E/DX2 ! ! D105 D(4,30,38,37) -179.9203 estimate D2E/DX2 ! ! D106 D(4,30,38,39) -1.5719 estimate D2E/DX2 ! ! D107 D(31,30,38,37) 0.0797 estimate D2E/DX2 ! ! D108 D(31,30,38,39) 178.4281 estimate D2E/DX2 ! ! D109 D(30,31,32,33) -178.9052 estimate D2E/DX2 ! ! D110 D(30,31,32,50) 1.0918 estimate D2E/DX2 ! ! D111 D(36,31,32,33) -0.7519 estimate D2E/DX2 ! ! D112 D(36,31,32,50) 179.2451 estimate D2E/DX2 ! ! D113 D(30,31,36,35) 179.1568 estimate D2E/DX2 ! ! D114 D(30,31,36,37) -0.2027 estimate D2E/DX2 ! ! D115 D(32,31,36,35) 0.6661 estimate D2E/DX2 ! ! D116 D(32,31,36,37) -178.6935 estimate D2E/DX2 ! ! D117 D(31,32,33,34) 0.3299 estimate D2E/DX2 ! ! D118 D(31,32,33,49) -179.8136 estimate D2E/DX2 ! ! D119 D(50,32,33,34) -179.6672 estimate D2E/DX2 ! ! D120 D(50,32,33,49) 0.1894 estimate D2E/DX2 ! ! D121 D(32,33,34,35) 0.1769 estimate D2E/DX2 ! ! D122 D(32,33,34,48) 179.9285 estimate D2E/DX2 ! ! D123 D(49,33,34,35) -179.6792 estimate D2E/DX2 ! ! D124 D(49,33,34,48) 0.0724 estimate D2E/DX2 ! ! D125 D(33,34,35,36) -0.273 estimate D2E/DX2 ! ! D126 D(33,34,35,47) 179.5129 estimate D2E/DX2 ! ! D127 D(48,34,35,36) 179.9762 estimate D2E/DX2 ! ! D128 D(48,34,35,47) -0.2379 estimate D2E/DX2 ! ! D129 D(34,35,36,31) -0.1349 estimate D2E/DX2 ! ! D130 D(34,35,36,37) 179.0201 estimate D2E/DX2 ! ! D131 D(47,35,36,31) -179.921 estimate D2E/DX2 ! ! D132 D(47,35,36,37) -0.766 estimate D2E/DX2 ! ! D133 D(31,36,37,38) 0.2485 estimate D2E/DX2 ! ! D134 D(31,36,37,42) -178.9811 estimate D2E/DX2 ! ! D135 D(35,36,37,38) -178.9811 estimate D2E/DX2 ! ! D136 D(35,36,37,42) 1.7893 estimate D2E/DX2 ! ! D137 D(36,37,38,30) -0.2027 estimate D2E/DX2 ! ! D138 D(36,37,38,39) -178.6935 estimate D2E/DX2 ! ! D139 D(42,37,38,30) 179.1568 estimate D2E/DX2 ! ! D140 D(42,37,38,39) 0.6661 estimate D2E/DX2 ! ! D141 D(36,37,42,41) 179.0201 estimate D2E/DX2 ! ! D142 D(36,37,42,43) -0.766 estimate D2E/DX2 ! ! D143 D(38,37,42,41) -0.1349 estimate D2E/DX2 ! ! D144 D(38,37,42,43) -179.921 estimate D2E/DX2 ! ! D145 D(30,38,39,40) -178.9052 estimate D2E/DX2 ! ! D146 D(30,38,39,46) 1.0918 estimate D2E/DX2 ! ! D147 D(37,38,39,40) -0.7519 estimate D2E/DX2 ! ! D148 D(37,38,39,46) 179.2451 estimate D2E/DX2 ! ! D149 D(38,39,40,41) 0.3299 estimate D2E/DX2 ! ! D150 D(38,39,40,45) -179.8136 estimate D2E/DX2 ! ! D151 D(46,39,40,41) -179.6672 estimate D2E/DX2 ! ! D152 D(46,39,40,45) 0.1894 estimate D2E/DX2 ! ! D153 D(39,40,41,42) 0.1769 estimate D2E/DX2 ! ! D154 D(39,40,41,44) 179.9285 estimate D2E/DX2 ! ! D155 D(45,40,41,42) -179.6792 estimate D2E/DX2 ! ! D156 D(45,40,41,44) 0.0724 estimate D2E/DX2 ! ! D157 D(40,41,42,37) -0.273 estimate D2E/DX2 ! ! D158 D(40,41,42,43) 179.5129 estimate D2E/DX2 ! ! D159 D(44,41,42,37) 179.9762 estimate D2E/DX2 ! ! D160 D(44,41,42,43) -0.2379 estimate D2E/DX2 ! ! D161 D(2,53,54,55) -1.1659 estimate D2E/DX2 ! ! D162 D(2,53,54,59) 175.6431 estimate D2E/DX2 ! ! D163 D(61,53,54,55) -176.0608 estimate D2E/DX2 ! ! D164 D(61,53,54,59) 0.7482 estimate D2E/DX2 ! ! D165 D(2,53,61,60) -175.7746 estimate D2E/DX2 ! ! D166 D(2,53,61,62) 4.8564 estimate D2E/DX2 ! ! D167 D(54,53,61,60) -0.9188 estimate D2E/DX2 ! ! D168 D(54,53,61,62) 179.7122 estimate D2E/DX2 ! ! D169 D(53,54,55,56) 177.9113 estimate D2E/DX2 ! ! D170 D(53,54,55,73) -2.1401 estimate D2E/DX2 ! ! D171 D(59,54,55,56) 1.4703 estimate D2E/DX2 ! ! D172 D(59,54,55,73) -178.5811 estimate D2E/DX2 ! ! D173 D(53,54,59,58) -178.5334 estimate D2E/DX2 ! ! D174 D(53,54,59,60) -0.2932 estimate D2E/DX2 ! ! D175 D(55,54,59,58) -1.4526 estimate D2E/DX2 ! ! D176 D(55,54,59,60) 176.7877 estimate D2E/DX2 ! ! D177 D(54,55,56,57) -0.4994 estimate D2E/DX2 ! ! D178 D(54,55,56,72) 179.7567 estimate D2E/DX2 ! ! D179 D(73,55,56,57) 179.552 estimate D2E/DX2 ! ! D180 D(73,55,56,72) -0.1919 estimate D2E/DX2 ! ! D181 D(55,56,57,58) -0.4905 estimate D2E/DX2 ! ! D182 D(55,56,57,71) 179.8656 estimate D2E/DX2 ! ! D183 D(72,56,57,58) 179.2525 estimate D2E/DX2 ! ! D184 D(72,56,57,71) -0.3915 estimate D2E/DX2 ! ! D185 D(56,57,58,59) 0.5233 estimate D2E/DX2 ! ! D186 D(56,57,58,70) -179.0968 estimate D2E/DX2 ! ! D187 D(71,57,58,59) -179.8338 estimate D2E/DX2 ! ! D188 D(71,57,58,70) 0.5461 estimate D2E/DX2 ! ! D189 D(57,58,59,54) 0.4173 estimate D2E/DX2 ! ! D190 D(57,58,59,60) -177.2632 estimate D2E/DX2 ! ! D191 D(70,58,59,54) -179.9618 estimate D2E/DX2 ! ! D192 D(70,58,59,60) 2.3577 estimate D2E/DX2 ! ! D193 D(54,59,60,61) -0.268 estimate D2E/DX2 ! ! D194 D(54,59,60,65) 179.8572 estimate D2E/DX2 ! ! D195 D(58,59,60,61) 177.6194 estimate D2E/DX2 ! ! D196 D(58,59,60,65) -2.2555 estimate D2E/DX2 ! ! D197 D(59,60,61,53) 0.7287 estimate D2E/DX2 ! ! D198 D(59,60,61,62) -179.8433 estimate D2E/DX2 ! ! D199 D(65,60,61,53) -179.376 estimate D2E/DX2 ! ! D200 D(65,60,61,62) 0.052 estimate D2E/DX2 ! ! D201 D(59,60,65,64) 179.4954 estimate D2E/DX2 ! ! D202 D(59,60,65,66) -0.4282 estimate D2E/DX2 ! ! D203 D(61,60,65,64) -0.3671 estimate D2E/DX2 ! ! D204 D(61,60,65,66) 179.7093 estimate D2E/DX2 ! ! D205 D(53,61,62,63) 179.6068 estimate D2E/DX2 ! ! D206 D(53,61,62,69) 0.0283 estimate D2E/DX2 ! ! D207 D(60,61,62,63) 0.3098 estimate D2E/DX2 ! ! D208 D(60,61,62,69) -179.2687 estimate D2E/DX2 ! ! D209 D(61,62,63,64) -0.3616 estimate D2E/DX2 ! ! D210 D(61,62,63,68) 179.7923 estimate D2E/DX2 ! ! D211 D(69,62,63,64) 179.221 estimate D2E/DX2 ! ! D212 D(69,62,63,68) -0.6251 estimate D2E/DX2 ! ! D213 D(62,63,64,65) 0.0515 estimate D2E/DX2 ! ! D214 D(62,63,64,67) -179.7849 estimate D2E/DX2 ! ! D215 D(68,63,64,65) 179.8969 estimate D2E/DX2 ! ! D216 D(68,63,64,67) 0.0606 estimate D2E/DX2 ! ! D217 D(63,64,65,60) 0.3189 estimate D2E/DX2 ! ! D218 D(63,64,65,66) -179.7576 estimate D2E/DX2 ! ! D219 D(67,64,65,60) -179.8453 estimate D2E/DX2 ! ! D220 D(67,64,65,66) 0.0781 estimate D2E/DX2 ! ! D221 D(1,74,75,76) 2.0021 estimate D2E/DX2 ! ! D222 D(1,74,75,80) -179.981 estimate D2E/DX2 ! ! D223 D(82,74,75,76) -177.9979 estimate D2E/DX2 ! ! D224 D(82,74,75,80) 0.019 estimate D2E/DX2 ! ! D225 D(1,74,82,81) -179.981 estimate D2E/DX2 ! ! D226 D(1,74,82,83) 2.0021 estimate D2E/DX2 ! ! D227 D(75,74,82,81) 0.019 estimate D2E/DX2 ! ! D228 D(75,74,82,83) -177.9979 estimate D2E/DX2 ! ! D229 D(74,75,76,77) 178.8915 estimate D2E/DX2 ! ! D230 D(74,75,76,94) -0.4629 estimate D2E/DX2 ! ! D231 D(80,75,76,77) 1.0905 estimate D2E/DX2 ! ! D232 D(80,75,76,94) -178.2639 estimate D2E/DX2 ! ! D233 D(74,75,80,79) -179.1345 estimate D2E/DX2 ! ! D234 D(74,75,80,81) -0.0483 estimate D2E/DX2 ! ! D235 D(76,75,80,79) -0.9225 estimate D2E/DX2 ! ! D236 D(76,75,80,81) 178.1636 estimate D2E/DX2 ! ! D237 D(75,76,77,78) -0.4638 estimate D2E/DX2 ! ! D238 D(75,76,77,93) 179.8496 estimate D2E/DX2 ! ! D239 D(94,76,77,78) 178.8978 estimate D2E/DX2 ! ! D240 D(94,76,77,93) -0.7889 estimate D2E/DX2 ! ! D241 D(76,77,78,79) -0.3404 estimate D2E/DX2 ! ! D242 D(76,77,78,92) -179.9732 estimate D2E/DX2 ! ! D243 D(93,77,78,79) 179.3447 estimate D2E/DX2 ! ! D244 D(93,77,78,92) -0.288 estimate D2E/DX2 ! ! D245 D(77,78,79,80) 0.5208 estimate D2E/DX2 ! ! D246 D(77,78,79,91) -179.2772 estimate D2E/DX2 ! ! D247 D(92,78,79,80) -179.8478 estimate D2E/DX2 ! ! D248 D(92,78,79,91) 0.3541 estimate D2E/DX2 ! ! D249 D(78,79,80,75) 0.0946 estimate D2E/DX2 ! ! D250 D(78,79,80,81) -178.7089 estimate D2E/DX2 ! ! D251 D(91,79,80,75) 179.8932 estimate D2E/DX2 ! ! D252 D(91,79,80,81) 1.0896 estimate D2E/DX2 ! ! D253 D(75,80,81,82) 0.0591 estimate D2E/DX2 ! ! D254 D(75,80,81,86) 178.9727 estimate D2E/DX2 ! ! D255 D(79,80,81,82) 178.9727 estimate D2E/DX2 ! ! D256 D(79,80,81,86) -2.1138 estimate D2E/DX2 ! ! D257 D(80,81,82,74) -0.0483 estimate D2E/DX2 ! ! D258 D(80,81,82,83) 178.1636 estimate D2E/DX2 ! ! D259 D(86,81,82,74) -179.1345 estimate D2E/DX2 ! ! D260 D(86,81,82,83) -0.9225 estimate D2E/DX2 ! ! D261 D(80,81,86,85) -178.7089 estimate D2E/DX2 ! ! D262 D(80,81,86,87) 1.0896 estimate D2E/DX2 ! ! D263 D(82,81,86,85) 0.0946 estimate D2E/DX2 ! ! D264 D(82,81,86,87) 179.8932 estimate D2E/DX2 ! ! D265 D(74,82,83,84) 178.8915 estimate D2E/DX2 ! ! D266 D(74,82,83,90) -0.4629 estimate D2E/DX2 ! ! D267 D(81,82,83,84) 1.0905 estimate D2E/DX2 ! ! D268 D(81,82,83,90) -178.2639 estimate D2E/DX2 ! ! D269 D(82,83,84,85) -0.4638 estimate D2E/DX2 ! ! D270 D(82,83,84,89) 179.8496 estimate D2E/DX2 ! ! D271 D(90,83,84,85) 178.8978 estimate D2E/DX2 ! ! D272 D(90,83,84,89) -0.7889 estimate D2E/DX2 ! ! D273 D(83,84,85,86) -0.3404 estimate D2E/DX2 ! ! D274 D(83,84,85,88) -179.9732 estimate D2E/DX2 ! ! D275 D(89,84,85,86) 179.3447 estimate D2E/DX2 ! ! D276 D(89,84,85,88) -0.288 estimate D2E/DX2 ! ! D277 D(84,85,86,81) 0.5208 estimate D2E/DX2 ! ! D278 D(84,85,86,87) -179.2772 estimate D2E/DX2 ! ! D279 D(88,85,86,81) -179.8478 estimate D2E/DX2 ! ! D280 D(88,85,86,87) 0.3541 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 564 maximum allowed number of steps= 564. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646469 0.000000 0.000000 2 6 0 -0.066717 1.194913 -0.215813 3 6 0 -1.474181 1.176686 -0.240932 4 6 0 -2.190773 0.000000 -0.000000 5 6 0 -1.474181 -1.176686 0.240931 6 6 0 -0.066717 -1.194913 0.215813 7 7 0 0.599509 -2.414374 0.459472 8 6 0 0.574489 -3.551607 -0.368287 9 6 0 -0.006462 -3.723644 -1.620374 10 6 0 0.127362 -4.965622 -2.229150 11 6 0 0.828895 -6.009402 -1.610680 12 6 0 1.411848 -5.828564 -0.363846 13 6 0 1.283665 -4.591231 0.270426 14 6 0 1.744061 -4.075072 1.541821 15 6 0 1.303854 -2.737425 1.628759 16 6 0 1.522483 -1.963526 2.761624 17 6 0 2.224962 -2.542632 3.811815 18 6 0 2.687979 -3.863470 3.737305 19 6 0 2.446951 -4.636851 2.609166 20 1 0 2.792898 -5.662367 2.559000 21 1 0 3.234385 -4.284852 4.572311 22 1 0 2.413155 -1.960360 4.705849 23 1 0 1.159654 -0.946330 2.823705 24 1 0 1.957422 -6.634515 0.112198 25 1 0 0.917533 -6.964373 -2.114179 26 1 0 -0.319207 -5.125698 -3.203210 27 1 0 -0.539707 -2.921675 -2.113254 28 6 0 -2.190248 -2.362270 0.599521 29 7 0 -2.774901 -3.302478 0.910109 30 7 0 -3.600136 0.000000 -0.000001 31 6 0 -4.419087 0.458026 1.042271 32 6 0 -4.059000 0.971277 2.283642 33 6 0 -5.083914 1.334515 3.149442 34 6 0 -6.430313 1.183414 2.789626 35 6 0 -6.780155 0.660005 1.551925 36 6 0 -5.768608 0.289580 0.663586 37 6 0 -5.768607 -0.289581 -0.663589 38 6 0 -4.419087 -0.458026 -1.042273 39 6 0 -4.058999 -0.971277 -2.283644 40 6 0 -5.083912 -1.334515 -3.149445 41 6 0 -6.430312 -1.183414 -2.789629 42 6 0 -6.780154 -0.660005 -1.551928 43 1 0 -7.821796 -0.537224 -1.280012 44 1 0 -7.204488 -1.475433 -3.488705 45 1 0 -4.834086 -1.740255 -4.122399 46 1 0 -3.020953 -1.085146 -2.568718 47 1 0 -7.821797 0.537224 1.280008 48 1 0 -7.204490 1.475433 3.488701 49 1 0 -4.834088 1.740255 4.122397 50 1 0 -3.020954 1.085146 2.568716 51 6 0 -2.190248 2.362270 -0.599522 52 7 0 -2.774901 3.302478 -0.910111 53 7 0 0.599509 2.414374 -0.459472 54 6 0 1.303855 2.737425 -1.628759 55 6 0 1.522484 1.963526 -2.761624 56 6 0 2.224964 2.542632 -3.811814 57 6 0 2.687981 3.863470 -3.737304 58 6 0 2.446952 4.636851 -2.609165 59 6 0 1.744062 4.075072 -1.541821 60 6 0 1.283665 4.591231 -0.270426 61 6 0 0.574489 3.551607 0.368287 62 6 0 -0.006462 3.723644 1.620374 63 6 0 0.127361 4.965622 2.229150 64 6 0 0.828894 6.009402 1.610680 65 6 0 1.411848 5.828564 0.363846 66 1 0 1.957422 6.634515 -0.112197 67 1 0 0.917532 6.964373 2.114179 68 1 0 -0.319209 5.125698 3.203210 69 1 0 -0.539708 2.921675 2.113253 70 1 0 2.792899 5.662367 -2.558999 71 1 0 3.234387 4.284852 -4.572310 72 1 0 2.413157 1.960360 -4.705848 73 1 0 1.159656 0.946330 -2.823705 74 7 0 2.060232 0.000000 0.000000 75 6 0 2.886064 -0.627179 -0.949373 76 6 0 2.542286 -1.338299 -2.093623 77 6 0 3.571247 -1.841325 -2.880150 78 6 0 4.915720 -1.634440 -2.543143 79 6 0 5.254161 -0.909520 -1.409011 80 6 0 4.234901 -0.398750 -0.602794 81 6 0 4.234901 0.398750 0.602796 82 6 0 2.886063 0.627179 0.949374 83 6 0 2.542285 1.338299 2.093624 84 6 0 3.571246 1.841325 2.880151 85 6 0 4.915719 1.634440 2.543145 86 6 0 5.254160 0.909520 1.409013 87 1 0 6.292913 0.738507 1.153005 88 1 0 5.694233 2.039722 3.178052 89 1 0 3.324480 2.400552 3.774876 90 1 0 1.510401 1.491114 2.376327 91 1 0 6.292914 -0.738507 -1.153002 92 1 0 5.694234 -2.039722 -3.178050 93 1 0 3.324481 -2.400552 -3.774875 94 1 0 1.510402 -1.491114 -2.376327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0534798 0.0436716 0.0332812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8740.2171586270 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8740.1991050003 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.26D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161274672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 6987. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 4049 4019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5863. Iteration 1 A^-1*A deviation from orthogonality is 9.17D-15 for 2764 2763. Error on total polarization charges = 0.09885 SCF Done: E(RB3LYP) = -2482.49706184 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.33 (included in total energy above) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38070 -14.38070 -14.38007 -14.37871 -14.33833 Alpha occ. eigenvalues -- -14.33833 -10.27853 -10.27772 -10.27772 -10.26965 Alpha occ. eigenvalues -- -10.25667 -10.25665 -10.23980 -10.23980 -10.22284 Alpha occ. eigenvalues -- -10.22281 -10.22248 -10.22248 -10.22164 -10.22164 Alpha occ. eigenvalues -- -10.22029 -10.22026 -10.18454 -10.18413 -10.18413 Alpha occ. eigenvalues -- -10.18413 -10.18370 -10.18370 -10.18228 -10.18187 Alpha occ. eigenvalues -- -10.17994 -10.17994 -10.17964 -10.17964 -10.17850 Alpha occ. eigenvalues -- -10.17850 -10.17843 -10.17840 -10.17805 -10.17805 Alpha occ. eigenvalues -- -10.17783 -10.17783 -10.17729 -10.17728 -10.17692 Alpha occ. eigenvalues -- -10.17692 -10.17671 -10.17668 -10.17658 -10.17658 Alpha occ. eigenvalues -- -10.17612 -10.17612 -10.17498 -10.17498 -10.17099 Alpha occ. eigenvalues -- -10.17099 -10.17095 -10.17095 -10.17081 -10.17081 Alpha occ. eigenvalues -- -10.16981 -10.16981 -1.02860 -1.01617 -1.01331 Alpha occ. eigenvalues -- -0.99903 -0.94410 -0.94119 -0.91935 -0.87971 Alpha occ. eigenvalues -- -0.87673 -0.86193 -0.85938 -0.85929 -0.85883 Alpha occ. eigenvalues -- -0.85712 -0.85188 -0.82669 -0.81878 -0.79403 Alpha occ. eigenvalues -- -0.78952 -0.78825 -0.77725 -0.76339 -0.76261 Alpha occ. eigenvalues -- -0.76241 -0.76039 -0.75108 -0.75003 -0.74177 Alpha occ. eigenvalues -- -0.72846 -0.72793 -0.72788 -0.72646 -0.72628 Alpha occ. eigenvalues -- -0.69422 -0.68981 -0.66349 -0.65707 -0.64337 Alpha occ. eigenvalues -- -0.64220 -0.62822 -0.62019 -0.61926 -0.61871 Alpha occ. eigenvalues -- -0.61689 -0.61611 -0.59975 -0.59570 -0.58855 Alpha occ. eigenvalues -- -0.58603 -0.58580 -0.58325 -0.57565 -0.56939 Alpha occ. eigenvalues -- -0.55763 -0.54518 -0.54350 -0.53028 -0.52761 Alpha occ. eigenvalues -- -0.52743 -0.52350 -0.52261 -0.51811 -0.51388 Alpha occ. eigenvalues -- -0.51029 -0.49958 -0.49911 -0.47324 -0.46974 Alpha occ. eigenvalues -- -0.46905 -0.46884 -0.46728 -0.46337 -0.46278 Alpha occ. eigenvalues -- -0.46095 -0.45780 -0.44915 -0.44811 -0.44550 Alpha occ. eigenvalues -- -0.44342 -0.44334 -0.44128 -0.43896 -0.43600 Alpha occ. eigenvalues -- -0.43569 -0.43521 -0.43516 -0.43450 -0.43342 Alpha occ. eigenvalues -- -0.43278 -0.43052 -0.42585 -0.42518 -0.42394 Alpha occ. eigenvalues -- -0.42328 -0.42202 -0.40449 -0.40159 -0.39895 Alpha occ. eigenvalues -- -0.37829 -0.37633 -0.37493 -0.37427 -0.37386 Alpha occ. eigenvalues -- -0.37352 -0.37327 -0.37284 -0.37234 -0.37089 Alpha occ. eigenvalues -- -0.37016 -0.36809 -0.36675 -0.36453 -0.36285 Alpha occ. eigenvalues -- -0.35030 -0.35026 -0.34975 -0.34811 -0.34791 Alpha occ. eigenvalues -- -0.34714 -0.34641 -0.34568 -0.34339 -0.34302 Alpha occ. eigenvalues -- -0.34018 -0.33822 -0.30212 -0.29992 -0.29600 Alpha occ. eigenvalues -- -0.29403 -0.29192 -0.28817 -0.27110 -0.26723 Alpha occ. eigenvalues -- -0.26616 -0.26001 -0.22986 -0.22949 -0.22926 Alpha occ. eigenvalues -- -0.22840 -0.22477 -0.22171 -0.22118 -0.21494 Alpha virt. eigenvalues -- -0.09988 -0.08545 -0.04843 -0.04691 -0.04657 Alpha virt. eigenvalues -- -0.04267 -0.01445 -0.01298 -0.01230 -0.01064 Alpha virt. eigenvalues -- -0.00758 -0.00692 -0.00306 -0.00058 0.00101 Alpha virt. eigenvalues -- 0.00150 0.00563 0.00813 0.00978 0.01089 Alpha virt. eigenvalues -- 0.01617 0.01693 0.01701 0.01803 0.01986 Alpha virt. eigenvalues -- 0.02033 0.02189 0.02263 0.02599 0.02715 Alpha virt. eigenvalues -- 0.02737 0.02936 0.03340 0.03406 0.03859 Alpha virt. eigenvalues -- 0.03866 0.04017 0.04389 0.04451 0.04767 Alpha virt. eigenvalues -- 0.04819 0.05006 0.05078 0.05613 0.05627 Alpha virt. eigenvalues -- 0.05707 0.05878 0.06203 0.06211 0.06447 Alpha virt. eigenvalues -- 0.06875 0.06896 0.07139 0.07307 0.07374 Alpha virt. eigenvalues -- 0.07523 0.07879 0.08259 0.08545 0.08633 Alpha virt. eigenvalues -- 0.08725 0.08873 0.09301 0.09450 0.09548 Alpha virt. eigenvalues -- 0.09692 0.09731 0.10219 0.10273 0.10458 Alpha virt. eigenvalues -- 0.10536 0.10776 0.10929 0.11074 0.11219 Alpha virt. eigenvalues -- 0.11602 0.11742 0.11789 0.11805 0.11923 Alpha virt. eigenvalues -- 0.12236 0.12249 0.12425 0.12463 0.12536 Alpha virt. eigenvalues -- 0.12767 0.13088 0.13140 0.13232 0.13639 Alpha virt. eigenvalues -- 0.13686 0.13767 0.13813 0.14029 0.14040 Alpha virt. eigenvalues -- 0.14289 0.14356 0.14590 0.14646 0.14800 Alpha virt. eigenvalues -- 0.14947 0.15018 0.15256 0.15350 0.15512 Alpha virt. eigenvalues -- 0.15653 0.15748 0.15772 0.15934 0.15954 Alpha virt. eigenvalues -- 0.16200 0.16286 0.16303 0.16490 0.16492 Alpha virt. eigenvalues -- 0.16594 0.16634 0.16939 0.16964 0.17005 Alpha virt. eigenvalues -- 0.17214 0.17308 0.17413 0.17550 0.17570 Alpha virt. eigenvalues -- 0.17650 0.17964 0.18000 0.18081 0.18305 Alpha virt. eigenvalues -- 0.18427 0.18429 0.18616 0.18671 0.18716 Alpha virt. eigenvalues -- 0.19046 0.19104 0.19313 0.19627 0.19650 Alpha virt. eigenvalues -- 0.19733 0.19784 0.19957 0.20108 0.20256 Alpha virt. eigenvalues -- 0.20274 0.20573 0.20677 0.20745 0.20782 Alpha virt. eigenvalues -- 0.20887 0.20896 0.21142 0.21163 0.21239 Alpha virt. eigenvalues -- 0.21468 0.21583 0.21639 0.22012 0.22083 Alpha virt. eigenvalues -- 0.22269 0.22304 0.22324 0.22654 0.22777 Alpha virt. eigenvalues -- 0.22872 0.22874 0.22994 0.23024 0.23099 Alpha virt. eigenvalues -- 0.23229 0.23608 0.23735 0.23782 0.23951 Alpha virt. eigenvalues -- 0.24092 0.24212 0.24264 0.24335 0.24538 Alpha virt. eigenvalues -- 0.24621 0.24644 0.24880 0.24890 0.25030 Alpha virt. eigenvalues -- 0.25046 0.25053 0.25365 0.25607 0.25635 Alpha virt. eigenvalues -- 0.25704 0.25994 0.26066 0.26101 0.26374 Alpha virt. eigenvalues -- 0.26432 0.26454 0.26513 0.26697 0.26764 Alpha virt. eigenvalues -- 0.26902 0.26984 0.27085 0.27213 0.27223 Alpha virt. eigenvalues -- 0.27585 0.27596 0.27671 0.27679 0.27936 Alpha virt. eigenvalues -- 0.28105 0.28123 0.28375 0.28496 0.28508 Alpha virt. eigenvalues -- 0.28563 0.28712 0.28798 0.29175 0.29212 Alpha virt. eigenvalues -- 0.29465 0.29514 0.29577 0.29726 0.30012 Alpha virt. eigenvalues -- 0.30018 0.30151 0.30310 0.30337 0.30505 Alpha virt. eigenvalues -- 0.30518 0.30668 0.30715 0.30731 0.30864 Alpha virt. eigenvalues -- 0.31076 0.31515 0.31570 0.31858 0.31985 Alpha virt. eigenvalues -- 0.32144 0.32278 0.32441 0.32619 0.32740 Alpha virt. eigenvalues -- 0.32852 0.32945 0.33127 0.33190 0.33232 Alpha virt. eigenvalues -- 0.33298 0.33393 0.33472 0.33561 0.33657 Alpha virt. eigenvalues -- 0.33926 0.33977 0.34140 0.34250 0.34788 Alpha virt. eigenvalues -- 0.34839 0.34908 0.35214 0.35351 0.35434 Alpha virt. eigenvalues -- 0.35680 0.35845 0.35897 0.35926 0.36059 Alpha virt. eigenvalues -- 0.36261 0.36277 0.36643 0.36881 0.37200 Alpha virt. eigenvalues -- 0.37350 0.37598 0.37625 0.37964 0.38033 Alpha virt. eigenvalues -- 0.38269 0.38426 0.38598 0.38765 0.38839 Alpha virt. eigenvalues -- 0.39016 0.39138 0.39767 0.39778 0.39901 Alpha virt. eigenvalues -- 0.40094 0.40166 0.40577 0.40740 0.40999 Alpha virt. eigenvalues -- 0.41271 0.41369 0.41540 0.41712 0.42059 Alpha virt. eigenvalues -- 0.42387 0.42509 0.43038 0.43093 0.43296 Alpha virt. eigenvalues -- 0.43503 0.43605 0.43807 0.44186 0.44416 Alpha virt. eigenvalues -- 0.44501 0.44965 0.45193 0.45328 0.46285 Alpha virt. eigenvalues -- 0.46626 0.46789 0.47039 0.47786 0.47823 Alpha virt. eigenvalues -- 0.48428 0.48982 0.49163 0.49621 0.49900 Alpha virt. eigenvalues -- 0.50117 0.50514 0.50767 0.50863 0.51278 Alpha virt. eigenvalues -- 0.51373 0.51789 0.52043 0.52054 0.52104 Alpha virt. eigenvalues -- 0.52276 0.52420 0.52837 0.52871 0.53093 Alpha virt. eigenvalues -- 0.53127 0.53185 0.53400 0.53548 0.53689 Alpha virt. eigenvalues -- 0.53814 0.53825 0.54156 0.54187 0.54483 Alpha virt. eigenvalues -- 0.54759 0.54837 0.54839 0.55467 0.55570 Alpha virt. eigenvalues -- 0.55652 0.55657 0.55804 0.56005 0.56228 Alpha virt. eigenvalues -- 0.56357 0.56362 0.56470 0.56857 0.56977 Alpha virt. eigenvalues -- 0.56981 0.57476 0.57618 0.57803 0.57844 Alpha virt. eigenvalues -- 0.58238 0.58517 0.58631 0.58864 0.59077 Alpha virt. eigenvalues -- 0.59368 0.59459 0.59647 0.59814 0.59871 Alpha virt. eigenvalues -- 0.60005 0.60310 0.60348 0.60355 0.60447 Alpha virt. eigenvalues -- 0.60890 0.61048 0.61226 0.61293 0.61486 Alpha virt. eigenvalues -- 0.61552 0.61679 0.62039 0.62426 0.62698 Alpha virt. eigenvalues -- 0.62887 0.63251 0.63457 0.63666 0.63911 Alpha virt. eigenvalues -- 0.64148 0.64149 0.64236 0.64363 0.64534 Alpha virt. eigenvalues -- 0.64717 0.64979 0.65016 0.65186 0.65281 Alpha virt. eigenvalues -- 0.65357 0.65497 0.65723 0.66107 0.66387 Alpha virt. eigenvalues -- 0.66461 0.66502 0.66713 0.66921 0.67150 Alpha virt. eigenvalues -- 0.67349 0.67385 0.67583 0.67734 0.67869 Alpha virt. eigenvalues -- 0.67881 0.67962 0.68463 0.68561 0.68574 Alpha virt. eigenvalues -- 0.68931 0.69007 0.69226 0.69328 0.69483 Alpha virt. eigenvalues -- 0.69502 0.69732 0.69843 0.69982 0.70161 Alpha virt. eigenvalues -- 0.70601 0.70609 0.70981 0.71059 0.71081 Alpha virt. eigenvalues -- 0.71276 0.71350 0.71735 0.71814 0.72146 Alpha virt. eigenvalues -- 0.72301 0.72512 0.72748 0.72800 0.72949 Alpha virt. eigenvalues -- 0.73067 0.73192 0.73672 0.73795 0.73914 Alpha virt. eigenvalues -- 0.74054 0.74400 0.74621 0.74750 0.74878 Alpha virt. eigenvalues -- 0.74944 0.74997 0.75107 0.75119 0.75257 Alpha virt. eigenvalues -- 0.75420 0.75585 0.75802 0.76102 0.76292 Alpha virt. eigenvalues -- 0.76549 0.76695 0.76741 0.76741 0.76978 Alpha virt. eigenvalues -- 0.77186 0.77369 0.77676 0.77899 0.78082 Alpha virt. eigenvalues -- 0.78127 0.78210 0.78237 0.78603 0.78744 Alpha virt. eigenvalues -- 0.78894 0.78910 0.79246 0.79272 0.79513 Alpha virt. eigenvalues -- 0.79593 0.79900 0.79998 0.80324 0.80432 Alpha virt. eigenvalues -- 0.80494 0.80728 0.80800 0.80988 0.81331 Alpha virt. eigenvalues -- 0.81410 0.81411 0.81727 0.82218 0.82233 Alpha virt. eigenvalues -- 0.82410 0.82494 0.82641 0.82654 0.82696 Alpha virt. eigenvalues -- 0.82825 0.82886 0.83108 0.83170 0.83209 Alpha virt. eigenvalues -- 0.83545 0.83605 0.83705 0.83733 0.83885 Alpha virt. eigenvalues -- 0.84209 0.84336 0.84374 0.84522 0.84929 Alpha virt. eigenvalues -- 0.85020 0.85093 0.85206 0.85265 0.85325 Alpha virt. eigenvalues -- 0.85443 0.85783 0.85783 0.86135 0.86250 Alpha virt. eigenvalues -- 0.86512 0.86612 0.86779 0.86845 0.87066 Alpha virt. eigenvalues -- 0.87145 0.87432 0.87688 0.87952 0.88163 Alpha virt. eigenvalues -- 0.88261 0.88704 0.88706 0.89146 0.89200 Alpha virt. eigenvalues -- 0.89312 0.89745 0.89943 0.90065 0.90487 Alpha virt. eigenvalues -- 0.90616 0.90642 0.90705 0.91205 0.91238 Alpha virt. eigenvalues -- 0.91364 0.91391 0.91732 0.91740 0.92004 Alpha virt. eigenvalues -- 0.92288 0.92328 0.92480 0.92794 0.92860 Alpha virt. eigenvalues -- 0.93463 0.93627 0.93640 0.93796 0.94064 Alpha virt. eigenvalues -- 0.94379 0.94590 0.94912 0.95004 0.95093 Alpha virt. eigenvalues -- 0.95821 0.96367 0.96552 0.96594 0.97033 Alpha virt. eigenvalues -- 0.97494 0.97798 0.98094 0.98351 0.98597 Alpha virt. eigenvalues -- 0.98837 0.99343 0.99595 0.99939 1.00218 Alpha virt. eigenvalues -- 1.00819 1.01042 1.01071 1.01256 1.01648 Alpha virt. eigenvalues -- 1.01666 1.01901 1.02097 1.02420 1.02841 Alpha virt. eigenvalues -- 1.03001 1.03566 1.03643 1.03863 1.04313 Alpha virt. eigenvalues -- 1.05197 1.05249 1.05658 1.05722 1.06116 Alpha virt. eigenvalues -- 1.06720 1.06729 1.06813 1.07310 1.07567 Alpha virt. eigenvalues -- 1.07609 1.08218 1.08506 1.08968 1.09407 Alpha virt. eigenvalues -- 1.09517 1.09839 1.10292 1.10336 1.10890 Alpha virt. eigenvalues -- 1.10961 1.11122 1.11250 1.11825 1.12233 Alpha virt. eigenvalues -- 1.12252 1.12815 1.12891 1.13185 1.13568 Alpha virt. eigenvalues -- 1.13846 1.14080 1.14189 1.14504 1.14720 Alpha virt. eigenvalues -- 1.14770 1.15160 1.15414 1.15652 1.16002 Alpha virt. eigenvalues -- 1.16138 1.16637 1.17123 1.17470 1.17604 Alpha virt. eigenvalues -- 1.17802 1.18028 1.18188 1.18280 1.18715 Alpha virt. eigenvalues -- 1.18978 1.19278 1.19680 1.19986 1.20418 Alpha virt. eigenvalues -- 1.20742 1.21255 1.21345 1.21561 1.21566 Alpha virt. eigenvalues -- 1.21816 1.22118 1.22456 1.23337 1.23394 Alpha virt. eigenvalues -- 1.23601 1.23639 1.23956 1.24121 1.24266 Alpha virt. eigenvalues -- 1.24773 1.24862 1.25014 1.25092 1.25315 Alpha virt. eigenvalues -- 1.25766 1.26157 1.26373 1.26526 1.26546 Alpha virt. eigenvalues -- 1.27177 1.27244 1.27545 1.27723 1.28176 Alpha virt. eigenvalues -- 1.28200 1.28246 1.28698 1.29167 1.29550 Alpha virt. eigenvalues -- 1.29595 1.29939 1.29994 1.30049 1.30378 Alpha virt. eigenvalues -- 1.30836 1.31288 1.31446 1.31525 1.31737 Alpha virt. eigenvalues -- 1.32279 1.32336 1.32598 1.32894 1.32916 Alpha virt. eigenvalues -- 1.33177 1.33375 1.33476 1.33667 1.33998 Alpha virt. eigenvalues -- 1.34086 1.34426 1.34658 1.34921 1.34996 Alpha virt. eigenvalues -- 1.35057 1.35460 1.35620 1.35786 1.35919 Alpha virt. eigenvalues -- 1.36154 1.36225 1.36453 1.36539 1.36927 Alpha virt. eigenvalues -- 1.37160 1.37793 1.37840 1.38071 1.38228 Alpha virt. eigenvalues -- 1.38356 1.38556 1.38711 1.38766 1.39130 Alpha virt. eigenvalues -- 1.39251 1.39601 1.39802 1.39900 1.40015 Alpha virt. eigenvalues -- 1.40313 1.40445 1.40949 1.41187 1.41272 Alpha virt. eigenvalues -- 1.41325 1.41859 1.42002 1.42232 1.42515 Alpha virt. eigenvalues -- 1.42760 1.43348 1.43475 1.43569 1.43939 Alpha virt. eigenvalues -- 1.44534 1.44613 1.44862 1.44945 1.45504 Alpha virt. eigenvalues -- 1.46152 1.46700 1.47255 1.47281 1.47444 Alpha virt. eigenvalues -- 1.47745 1.48343 1.48531 1.48633 1.48832 Alpha virt. eigenvalues -- 1.49174 1.49196 1.49688 1.50128 1.50777 Alpha virt. eigenvalues -- 1.50987 1.51776 1.52068 1.52566 1.52597 Alpha virt. eigenvalues -- 1.52907 1.53424 1.53748 1.54152 1.54308 Alpha virt. eigenvalues -- 1.54650 1.54814 1.54931 1.55331 1.55439 Alpha virt. eigenvalues -- 1.55984 1.56350 1.56719 1.56825 1.57591 Alpha virt. eigenvalues -- 1.57873 1.58045 1.58220 1.58477 1.59312 Alpha virt. eigenvalues -- 1.59328 1.59568 1.59673 1.60076 1.60325 Alpha virt. eigenvalues -- 1.60374 1.60810 1.61088 1.61348 1.61532 Alpha virt. eigenvalues -- 1.61970 1.62264 1.62306 1.62891 1.63072 Alpha virt. eigenvalues -- 1.63138 1.63774 1.64341 1.64666 1.65134 Alpha virt. eigenvalues -- 1.65732 1.66230 1.66235 1.66711 1.66947 Alpha virt. eigenvalues -- 1.67070 1.67489 1.67879 1.68024 1.68467 Alpha virt. eigenvalues -- 1.68962 1.69225 1.69522 1.69608 1.70531 Alpha virt. eigenvalues -- 1.70712 1.71130 1.71250 1.71826 1.72021 Alpha virt. eigenvalues -- 1.72543 1.72847 1.73137 1.73610 1.74149 Alpha virt. eigenvalues -- 1.74215 1.74533 1.75233 1.75236 1.75528 Alpha virt. eigenvalues -- 1.75658 1.76276 1.76456 1.76796 1.77456 Alpha virt. eigenvalues -- 1.77731 1.78162 1.78696 1.79495 1.80452 Alpha virt. eigenvalues -- 1.80606 1.81655 1.83055 1.83504 1.83934 Alpha virt. eigenvalues -- 1.84724 1.84946 1.84973 1.85710 1.85953 Alpha virt. eigenvalues -- 1.86134 1.87002 1.87319 1.87580 1.88279 Alpha virt. eigenvalues -- 1.88424 1.89331 1.89994 1.90797 1.91789 Alpha virt. eigenvalues -- 1.91941 1.92704 1.92778 1.93929 1.94211 Alpha virt. eigenvalues -- 1.94212 1.94694 1.95095 1.95768 1.96154 Alpha virt. eigenvalues -- 1.96275 1.96517 1.96670 1.97323 1.97448 Alpha virt. eigenvalues -- 1.97684 1.98056 1.98835 1.99007 1.99311 Alpha virt. eigenvalues -- 2.00972 2.01376 2.02174 2.02419 2.02621 Alpha virt. eigenvalues -- 2.02999 2.03743 2.04079 2.04626 2.05146 Alpha virt. eigenvalues -- 2.05321 2.05558 2.05947 2.06576 2.06745 Alpha virt. eigenvalues -- 2.07668 2.08170 2.09844 2.10375 2.10853 Alpha virt. eigenvalues -- 2.11014 2.12134 2.12696 2.13053 2.14074 Alpha virt. eigenvalues -- 2.14273 2.14890 2.16596 2.17610 2.18272 Alpha virt. eigenvalues -- 2.19035 2.20701 2.24079 2.24817 2.25130 Alpha virt. eigenvalues -- 2.25380 2.26392 2.27106 2.27787 2.28106 Alpha virt. eigenvalues -- 2.29557 2.29588 2.30460 2.30886 2.31200 Alpha virt. eigenvalues -- 2.31421 2.31548 2.31962 2.32803 2.33141 Alpha virt. eigenvalues -- 2.33340 2.34097 2.34840 2.35006 2.35623 Alpha virt. eigenvalues -- 2.37911 2.38510 2.39211 2.39584 2.40227 Alpha virt. eigenvalues -- 2.40975 2.41317 2.41734 2.42671 2.43175 Alpha virt. eigenvalues -- 2.44129 2.45150 2.45804 2.47909 2.48192 Alpha virt. eigenvalues -- 2.49104 2.49449 2.51784 2.52202 2.54501 Alpha virt. eigenvalues -- 2.59885 2.60568 2.61291 2.61348 2.64269 Alpha virt. eigenvalues -- 2.64805 2.65727 2.65936 2.66403 2.66406 Alpha virt. eigenvalues -- 2.66746 2.66836 2.68643 2.68989 2.69160 Alpha virt. eigenvalues -- 2.69291 2.69606 2.69621 2.70092 2.70338 Alpha virt. eigenvalues -- 2.70677 2.70789 2.70957 2.71441 2.71502 Alpha virt. eigenvalues -- 2.72012 2.72123 2.72245 2.72345 2.72764 Alpha virt. eigenvalues -- 2.72802 2.73056 2.73473 2.74122 2.74424 Alpha virt. eigenvalues -- 2.74425 2.75778 2.76223 2.76379 2.77403 Alpha virt. eigenvalues -- 2.77904 2.78181 2.78384 2.78665 2.79273 Alpha virt. eigenvalues -- 2.79506 2.79957 2.80128 2.80571 2.80578 Alpha virt. eigenvalues -- 2.80720 2.80879 2.81265 2.81411 2.81827 Alpha virt. eigenvalues -- 2.82035 2.82609 2.83108 2.83380 2.84192 Alpha virt. eigenvalues -- 2.84530 2.85128 2.85317 2.85824 2.86363 Alpha virt. eigenvalues -- 2.86429 2.86434 2.86829 2.87806 2.88060 Alpha virt. eigenvalues -- 2.88416 2.88429 2.88983 2.89164 2.89863 Alpha virt. eigenvalues -- 2.90053 2.90078 2.90468 2.90865 2.91006 Alpha virt. eigenvalues -- 2.91867 2.92453 2.92658 2.93013 2.93453 Alpha virt. eigenvalues -- 2.93652 2.94463 2.94498 2.95184 2.95294 Alpha virt. eigenvalues -- 2.95704 2.96450 2.96482 2.96763 2.97365 Alpha virt. eigenvalues -- 2.97913 2.98209 2.98358 2.98628 2.99614 Alpha virt. eigenvalues -- 2.99731 3.00266 3.00582 3.01751 3.03421 Alpha virt. eigenvalues -- 3.03686 3.04479 3.06363 3.06803 3.06867 Alpha virt. eigenvalues -- 3.07973 3.08396 3.08487 3.08941 3.10257 Alpha virt. eigenvalues -- 3.10507 3.10692 3.11325 3.11418 3.12012 Alpha virt. eigenvalues -- 3.12293 3.12524 3.12813 3.13146 3.13176 Alpha virt. eigenvalues -- 3.13479 3.13663 3.13836 3.14590 3.15492 Alpha virt. eigenvalues -- 3.15564 3.15698 3.16331 3.16424 3.16974 Alpha virt. eigenvalues -- 3.17185 3.17549 3.18191 3.18349 3.18975 Alpha virt. eigenvalues -- 3.19117 3.19758 3.19775 3.20236 3.20650 Alpha virt. eigenvalues -- 3.20833 3.20948 3.21166 3.21258 3.21713 Alpha virt. eigenvalues -- 3.22224 3.22308 3.22509 3.22814 3.23441 Alpha virt. eigenvalues -- 3.23646 3.23912 3.23920 3.24791 3.24950 Alpha virt. eigenvalues -- 3.25281 3.25342 3.25685 3.26018 3.26101 Alpha virt. eigenvalues -- 3.26207 3.26620 3.27160 3.27249 3.27432 Alpha virt. eigenvalues -- 3.28335 3.28736 3.29243 3.30065 3.30455 Alpha virt. eigenvalues -- 3.30618 3.30993 3.31081 3.31575 3.31695 Alpha virt. eigenvalues -- 3.31804 3.32135 3.32474 3.32593 3.32799 Alpha virt. eigenvalues -- 3.33412 3.33494 3.33637 3.33868 3.34323 Alpha virt. eigenvalues -- 3.34437 3.34671 3.34794 3.35029 3.35470 Alpha virt. eigenvalues -- 3.35722 3.35791 3.35792 3.36105 3.36476 Alpha virt. eigenvalues -- 3.36891 3.36931 3.37222 3.37803 3.38027 Alpha virt. eigenvalues -- 3.38149 3.38199 3.38326 3.38498 3.39140 Alpha virt. eigenvalues -- 3.39388 3.39715 3.39815 3.39924 3.40177 Alpha virt. eigenvalues -- 3.40283 3.40792 3.41302 3.41602 3.41616 Alpha virt. eigenvalues -- 3.42007 3.42237 3.42541 3.42869 3.43187 Alpha virt. eigenvalues -- 3.43490 3.44002 3.44247 3.44402 3.45107 Alpha virt. eigenvalues -- 3.45423 3.45524 3.46283 3.46359 3.46475 Alpha virt. eigenvalues -- 3.46581 3.46831 3.47188 3.47534 3.47633 Alpha virt. eigenvalues -- 3.48928 3.49174 3.49351 3.49376 3.49917 Alpha virt. eigenvalues -- 3.50012 3.50500 3.50887 3.50903 3.51646 Alpha virt. eigenvalues -- 3.51713 3.52478 3.52601 3.53146 3.53576 Alpha virt. eigenvalues -- 3.53789 3.53881 3.54150 3.54306 3.54843 Alpha virt. eigenvalues -- 3.55025 3.55232 3.55518 3.55780 3.55924 Alpha virt. eigenvalues -- 3.56096 3.56324 3.57062 3.57311 3.57669 Alpha virt. eigenvalues -- 3.57780 3.58075 3.58162 3.58613 3.58767 Alpha virt. eigenvalues -- 3.58776 3.59102 3.59410 3.59435 3.59528 Alpha virt. eigenvalues -- 3.59746 3.59907 3.59930 3.60193 3.60437 Alpha virt. eigenvalues -- 3.60783 3.60950 3.61071 3.61402 3.61578 Alpha virt. eigenvalues -- 3.61641 3.61968 3.62178 3.62254 3.62734 Alpha virt. eigenvalues -- 3.62986 3.63046 3.63344 3.63403 3.63561 Alpha virt. eigenvalues -- 3.63687 3.64319 3.64490 3.64733 3.64908 Alpha virt. eigenvalues -- 3.64959 3.65565 3.65872 3.66434 3.66587 Alpha virt. eigenvalues -- 3.66715 3.67057 3.67356 3.67860 3.67936 Alpha virt. eigenvalues -- 3.67977 3.68084 3.68806 3.69370 3.69808 Alpha virt. eigenvalues -- 3.70405 3.70776 3.71320 3.71505 3.71919 Alpha virt. eigenvalues -- 3.72027 3.72655 3.73140 3.73302 3.73484 Alpha virt. eigenvalues -- 3.73572 3.73899 3.74074 3.74540 3.74864 Alpha virt. eigenvalues -- 3.75321 3.75370 3.76176 3.76443 3.76803 Alpha virt. eigenvalues -- 3.77058 3.77130 3.77266 3.77913 3.78038 Alpha virt. eigenvalues -- 3.78185 3.78490 3.78718 3.78901 3.79023 Alpha virt. eigenvalues -- 3.79048 3.79398 3.79491 3.79719 3.79840 Alpha virt. eigenvalues -- 3.79904 3.80213 3.80419 3.80478 3.80663 Alpha virt. eigenvalues -- 3.80877 3.81251 3.81291 3.81534 3.81658 Alpha virt. eigenvalues -- 3.81682 3.82187 3.82268 3.82525 3.83263 Alpha virt. eigenvalues -- 3.83340 3.83666 3.84130 3.84180 3.84647 Alpha virt. eigenvalues -- 3.84918 3.85457 3.85732 3.85820 3.86188 Alpha virt. eigenvalues -- 3.86225 3.86437 3.87659 3.87870 3.89091 Alpha virt. eigenvalues -- 3.89284 3.89843 3.90754 3.91180 3.91693 Alpha virt. eigenvalues -- 3.92140 3.92332 3.92558 3.92640 3.93288 Alpha virt. eigenvalues -- 3.93301 3.94325 3.94548 3.94589 3.95068 Alpha virt. eigenvalues -- 3.95336 3.96041 3.96062 3.96348 3.96824 Alpha virt. eigenvalues -- 3.97413 3.97520 3.97895 3.97934 3.98749 Alpha virt. eigenvalues -- 3.98928 3.99058 3.99626 3.99776 4.00662 Alpha virt. eigenvalues -- 4.00722 4.01370 4.01830 4.01857 4.02652 Alpha virt. eigenvalues -- 4.02838 4.02996 4.03412 4.03690 4.04772 Alpha virt. eigenvalues -- 4.05547 4.05668 4.06595 4.06605 4.07306 Alpha virt. eigenvalues -- 4.07667 4.08641 4.08864 4.09380 4.10038 Alpha virt. eigenvalues -- 4.10541 4.10778 4.11584 4.11687 4.12981 Alpha virt. eigenvalues -- 4.13735 4.13829 4.14332 4.14533 4.15588 Alpha virt. eigenvalues -- 4.15613 4.16041 4.16430 4.16787 4.16805 Alpha virt. eigenvalues -- 4.18531 4.19353 4.20126 4.20758 4.21205 Alpha virt. eigenvalues -- 4.22631 4.22841 4.23262 4.23966 4.25917 Alpha virt. eigenvalues -- 4.27604 4.28161 4.30003 4.32262 4.35174 Alpha virt. eigenvalues -- 4.35655 4.36252 4.37448 4.38129 4.39782 Alpha virt. eigenvalues -- 4.40560 4.40696 4.40837 4.41884 4.42380 Alpha virt. eigenvalues -- 4.44213 4.45970 4.46287 4.47841 4.48545 Alpha virt. eigenvalues -- 4.49246 4.49519 4.50578 4.50800 4.51534 Alpha virt. eigenvalues -- 4.52357 4.52408 4.54528 4.60574 4.60995 Alpha virt. eigenvalues -- 4.61063 4.62060 4.62851 4.62870 4.63530 Alpha virt. eigenvalues -- 4.63697 4.64776 4.65163 4.66216 4.66737 Alpha virt. eigenvalues -- 4.67479 4.67815 4.68518 4.71901 4.80176 Alpha virt. eigenvalues -- 4.80245 4.80405 4.80746 4.81486 4.81523 Alpha virt. eigenvalues -- 4.81742 4.82435 4.83053 4.83208 4.83897 Alpha virt. eigenvalues -- 4.85059 4.86090 4.86439 4.87526 4.87544 Alpha virt. eigenvalues -- 4.87935 4.94164 5.12788 5.15063 5.15212 Alpha virt. eigenvalues -- 5.16314 5.16650 5.16741 5.17096 5.17326 Alpha virt. eigenvalues -- 5.18203 5.19018 5.21959 5.22834 5.23956 Alpha virt. eigenvalues -- 5.26348 5.28288 5.29478 5.29510 5.29960 Alpha virt. eigenvalues -- 5.30171 5.30282 5.30474 5.30674 5.30749 Alpha virt. eigenvalues -- 5.30863 5.32612 5.32965 5.34410 5.34754 Alpha virt. eigenvalues -- 5.41505 5.48758 5.49288 5.50152 5.52459 Alpha virt. eigenvalues -- 5.53419 5.59895 5.61099 5.64827 5.65071 Alpha virt. eigenvalues -- 5.67799 5.70412 5.79120 5.83672 5.86097 Alpha virt. eigenvalues -- 5.92109 5.92322 5.93248 5.93914 23.70493 Alpha virt. eigenvalues -- 23.71231 23.72118 23.73219 23.74991 23.87155 Alpha virt. eigenvalues -- 23.89446 23.89491 23.91175 24.02245 24.02684 Alpha virt. eigenvalues -- 24.03149 24.03156 24.03686 24.03762 24.04452 Alpha virt. eigenvalues -- 24.04760 24.04864 24.05183 24.05216 24.05869 Alpha virt. eigenvalues -- 24.06748 24.07177 24.07214 24.07336 24.07694 Alpha virt. eigenvalues -- 24.08101 24.09129 24.09401 24.10549 24.11269 Alpha virt. eigenvalues -- 24.11380 24.12578 24.14895 24.15077 24.17190 Alpha virt. eigenvalues -- 24.19091 24.20452 24.20896 24.22830 24.24493 Alpha virt. eigenvalues -- 24.29670 24.30309 24.30387 24.31467 24.31996 Alpha virt. eigenvalues -- 24.33006 24.33029 24.35270 24.35923 24.37274 Alpha virt. eigenvalues -- 24.37882 24.38736 24.38983 24.39926 24.41385 Alpha virt. eigenvalues -- 35.79810 35.81420 35.82217 35.89541 35.93990 Alpha virt. eigenvalues -- 35.94120 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.728781 2 C 0.272795 3 C 0.767550 4 C 0.179304 5 C 0.767550 6 C 0.272795 7 N -0.114527 8 C 0.966088 9 C -0.458875 10 C -0.493558 11 C -0.280345 12 C -0.284467 13 C 0.144615 14 C -0.009080 15 C 0.270170 16 C -0.298045 17 C -0.426432 18 C -0.306748 19 C -0.347997 20 H 0.131259 21 H 0.121527 22 H 0.127928 23 H 0.161444 24 H 0.131173 25 H 0.121733 26 H 0.127042 27 H 0.187239 28 C -0.229832 29 N -0.229273 30 N -0.064335 31 C 0.588220 32 C -0.407439 33 C -0.431875 34 C -0.303965 35 C -0.367198 36 C 0.161363 37 C 0.161363 38 C 0.588220 39 C -0.407439 40 C -0.431875 41 C -0.303965 42 C -0.367198 43 H 0.131847 44 H 0.121614 45 H 0.124467 46 H 0.168346 47 H 0.131847 48 H 0.121614 49 H 0.124467 50 H 0.168346 51 C -0.229832 52 N -0.229273 53 N -0.114527 54 C 0.270170 55 C -0.298045 56 C -0.426432 57 C -0.306748 58 C -0.347997 59 C -0.009080 60 C 0.144615 61 C 0.966088 62 C -0.458875 63 C -0.493558 64 C -0.280345 65 C -0.284467 66 H 0.131173 67 H 0.121733 68 H 0.127042 69 H 0.187239 70 H 0.131259 71 H 0.121527 72 H 0.127928 73 H 0.161444 74 N -0.117823 75 C 0.734187 76 C -0.343266 77 C -0.579211 78 C -0.316125 79 C -0.293991 80 C 0.045452 81 C 0.045452 82 C 0.734187 83 C -0.343266 84 C -0.579211 85 C -0.316125 86 C -0.293991 87 H 0.130095 88 H 0.120938 89 H 0.130096 90 H 0.172097 91 H 0.130095 92 H 0.120938 93 H 0.130096 94 H 0.172097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.728781 2 C 0.272795 3 C 0.767550 4 C 0.179304 5 C 0.767550 6 C 0.272795 7 N -0.114527 8 C 0.966088 9 C -0.271636 10 C -0.366516 11 C -0.158613 12 C -0.153295 13 C 0.144615 14 C -0.009080 15 C 0.270170 16 C -0.136601 17 C -0.298504 18 C -0.185222 19 C -0.216738 28 C -0.229832 29 N -0.229273 30 N -0.064335 31 C 0.588220 32 C -0.239093 33 C -0.307408 34 C -0.182351 35 C -0.235350 36 C 0.161363 37 C 0.161363 38 C 0.588220 39 C -0.239093 40 C -0.307409 41 C -0.182351 42 C -0.235350 51 C -0.229832 52 N -0.229273 53 N -0.114527 54 C 0.270170 55 C -0.136601 56 C -0.298504 57 C -0.185222 58 C -0.216738 59 C -0.009080 60 C 0.144615 61 C 0.966088 62 C -0.271636 63 C -0.366516 64 C -0.158613 65 C -0.153295 74 N -0.117823 75 C 0.734187 76 C -0.171168 77 C -0.449115 78 C -0.195186 79 C -0.163896 80 C 0.045452 81 C 0.045452 82 C 0.734187 83 C -0.171169 84 C -0.449115 85 C -0.195186 86 C -0.163896 Electronic spatial extent (au): = 35263.6337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6604 Y= -0.0000 Z= 0.0000 Tot= 4.6604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -355.1949 YY= -371.2601 ZZ= -325.4343 XY= -0.0000 XZ= -0.0000 YZ= 27.9899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5651 YY= -20.6303 ZZ= 25.1955 XY= -0.0000 XZ= -0.0000 YZ= 27.9899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4207 YYY= -0.0000 ZZZ= 0.0000 XYY= 213.9234 XXY= 0.0000 XXZ= -0.0000 XZZ= 20.9050 YZZ= -0.0000 YYZ= 0.0000 XYZ= -85.7658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21497.9925 YYYY= -17007.0860 ZZZZ= -7890.9404 XXXY= -0.0002 XXXZ= -0.0015 YYYX= -0.0001 YYYZ= 264.8513 ZZZX= -0.0016 ZZZY= 314.4588 XXYY= -7392.6324 XXZZ= -4998.1683 YYZZ= -4128.1113 XXYZ= 276.9984 YYXZ= -0.0007 ZZXY= 0.0001 N-N= 8.740199105000D+03 E-N=-2.324099437243D+04 KE= 2.471948406592D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287753 -0.000000028 0.000000002 2 6 -0.000008383 0.001378144 -0.000243505 3 6 0.000180989 0.000821330 0.000404414 4 6 -0.001985976 -0.000000042 0.000000002 5 6 0.000181016 -0.000821320 -0.000404413 6 6 -0.000008323 -0.001378141 0.000243505 7 7 -0.000238933 0.000567214 0.001409235 8 6 0.001353726 -0.000210459 -0.001066327 9 6 0.000074817 0.000014524 0.000124583 10 6 -0.000108440 -0.000075206 -0.000003301 11 6 -0.000058969 0.000013756 0.000071727 12 6 0.000091163 0.000218081 0.000036516 13 6 -0.000512503 -0.000074598 -0.000152575 14 6 0.000116483 -0.000390483 0.000281181 15 6 0.000793171 -0.000302766 -0.000814290 16 6 0.000208331 0.000199671 -0.000277542 17 6 0.000104306 -0.000039494 0.000009946 18 6 -0.000171222 0.000048853 0.000207856 19 6 -0.000312944 0.000290264 0.000024477 20 1 -0.000026634 -0.000214335 -0.000084317 21 1 0.000021123 -0.000137692 -0.000179185 22 1 -0.000102778 0.000105652 -0.000107129 23 1 -0.000013113 -0.000709176 -0.001061487 24 1 -0.000089500 -0.000186586 -0.000102060 25 1 -0.000003304 -0.000180460 0.000026279 26 1 0.000035941 -0.000009280 0.000152631 27 1 0.000578396 0.000092252 -0.000022467 28 6 -0.001559870 0.003424589 0.001586389 29 7 0.001802062 -0.003058249 -0.001020872 30 7 0.000626099 0.000000014 -0.000000001 31 6 -0.000383373 -0.000845103 -0.000174168 32 6 -0.000298858 0.000288173 0.000186716 33 6 0.000046124 0.000049071 0.000068918 34 6 0.000045462 -0.000003501 -0.000035831 35 6 -0.000151878 0.000113408 -0.000023802 36 6 0.000367164 -0.000373115 0.000329409 37 6 0.000367143 0.000373132 -0.000329414 38 6 -0.000383404 0.000845086 0.000174170 39 6 -0.000298853 -0.000288185 -0.000186716 40 6 0.000046132 -0.000049065 -0.000068925 41 6 0.000045460 0.000003499 0.000035836 42 6 -0.000151865 -0.000113415 0.000023803 43 1 0.000181167 0.000005999 -0.000026655 44 1 0.000143495 -0.000044520 0.000083504 45 1 -0.000061330 -0.000072188 0.000186028 46 1 -0.000123030 0.000016392 0.000153412 47 1 0.000181172 -0.000005992 0.000026656 48 1 0.000143493 0.000044526 -0.000083505 49 1 -0.000061331 0.000072183 -0.000186022 50 1 -0.000123030 -0.000016396 -0.000153413 51 6 -0.001559735 -0.003424655 -0.001586392 52 7 0.001801940 0.003058324 0.001020873 53 7 -0.000238908 -0.000567230 -0.001409230 54 6 0.000793156 0.000302803 0.000814288 55 6 0.000208340 -0.000199663 0.000277540 56 6 0.000104303 0.000039497 -0.000009943 57 6 -0.000171222 -0.000048856 -0.000207853 58 6 -0.000312937 -0.000290271 -0.000024474 59 6 0.000116473 0.000390482 -0.000281184 60 6 -0.000512510 0.000074578 0.000152575 61 6 0.001353721 0.000210515 0.001066322 62 6 0.000074816 -0.000014524 -0.000124582 63 6 -0.000108444 0.000075204 0.000003300 64 6 -0.000058970 -0.000013759 -0.000071724 65 6 0.000091175 -0.000218078 -0.000036521 66 1 -0.000089509 0.000186584 0.000102061 67 1 -0.000003312 0.000180459 -0.000026279 68 1 0.000035941 0.000009282 -0.000152631 69 1 0.000578398 -0.000092228 0.000022468 70 1 -0.000026641 0.000214330 0.000084318 71 1 0.000021120 0.000137691 0.000179181 72 1 -0.000102774 -0.000105656 0.000107128 73 1 -0.000013143 0.000709177 0.001061490 74 7 0.000181941 0.000000002 0.000000000 75 6 -0.000253371 -0.000457287 -0.000377703 76 6 0.000016713 -0.000082019 0.000151038 77 6 -0.000149297 0.000095558 0.000170882 78 6 0.000117636 -0.000067011 -0.000012450 79 6 0.000257077 -0.000150574 -0.000023761 80 6 -0.000296911 0.000436320 0.000031596 81 6 -0.000296891 -0.000436334 -0.000031594 82 6 -0.000253390 0.000457276 0.000377703 83 6 0.000016706 0.000082021 -0.000151047 84 6 -0.000149289 -0.000095565 -0.000170879 85 6 0.000117630 0.000067020 0.000012443 86 6 0.000257071 0.000150582 0.000023766 87 1 -0.000278366 -0.000046403 0.000038636 88 1 -0.000164179 0.000030907 -0.000076397 89 1 0.000009973 0.000085309 -0.000048429 90 1 0.000054702 0.000086148 0.000021507 91 1 -0.000278371 0.000046392 -0.000038637 92 1 -0.000164179 -0.000030913 0.000076397 93 1 0.000009977 -0.000085309 0.000048430 94 1 0.000054702 -0.000086145 -0.000021508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003424655 RMS 0.000589062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871466 RMS 0.000586180 Search for a local minimum. Step number 1 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01510 0.01549 0.01549 0.01568 0.01585 Eigenvalues --- 0.01621 0.01621 0.01635 0.01746 0.01754 Eigenvalues --- 0.01758 0.01758 0.01761 0.01761 0.01769 Eigenvalues --- 0.01773 0.01830 0.01851 0.01866 0.01892 Eigenvalues --- 0.01896 0.01896 0.01899 0.01924 0.01929 Eigenvalues --- 0.01929 0.01929 0.01937 0.01939 0.01946 Eigenvalues --- 0.01946 0.01948 0.01971 0.01981 0.01982 Eigenvalues --- 0.01982 0.01982 0.02005 0.02055 0.02065 Eigenvalues --- 0.02093 0.02122 0.02122 0.02124 0.02124 Eigenvalues --- 0.02126 0.02126 0.02127 0.02128 0.02153 Eigenvalues --- 0.02154 0.02156 0.02156 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02157 0.02159 Eigenvalues --- 0.02159 0.02161 0.02161 0.02163 0.02163 Eigenvalues --- 0.02194 0.02194 0.02194 0.02194 0.02196 Eigenvalues --- 0.02196 0.02199 0.02199 0.02206 0.02206 Eigenvalues --- 0.02208 0.02208 0.02210 0.02210 0.02212 Eigenvalues --- 0.02212 0.02217 0.02217 0.02217 0.02217 Eigenvalues --- 0.02223 0.02223 0.02227 0.02227 0.05000 Eigenvalues --- 0.05000 0.05000 0.05000 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22593 0.22593 Eigenvalues --- 0.22595 0.22596 0.22597 0.22598 0.22598 Eigenvalues --- 0.22598 0.24456 0.24456 0.24481 0.24488 Eigenvalues --- 0.24523 0.24525 0.24525 0.24532 0.24826 Eigenvalues --- 0.24826 0.24934 0.24940 0.24940 0.24945 Eigenvalues --- 0.24974 0.24979 0.24981 0.24983 0.24986 Eigenvalues --- 0.24988 0.24989 0.24989 0.24990 0.24993 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35564 0.35564 0.35572 0.35572 0.35580 Eigenvalues --- 0.35580 0.35582 0.35582 0.35583 0.35583 Eigenvalues --- 0.35585 0.35585 0.35587 0.35587 0.35591 Eigenvalues --- 0.35591 0.35604 0.35604 0.35609 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35696 0.35770 0.35770 0.35783 0.35783 Eigenvalues --- 0.35902 0.35902 0.36480 0.36523 0.36523 Eigenvalues --- 0.36565 0.36565 0.36592 0.36592 0.36700 Eigenvalues --- 0.40401 0.40457 0.40457 0.40475 0.40887 Eigenvalues --- 0.40887 0.41018 0.41477 0.42671 0.42671 Eigenvalues --- 0.42673 0.42708 0.42803 0.42818 0.42826 Eigenvalues --- 0.42826 0.43102 0.43128 0.43128 0.43402 Eigenvalues --- 0.43414 0.43600 0.43702 0.43702 0.43737 Eigenvalues --- 0.43879 0.43879 0.44103 0.44301 0.44347 Eigenvalues --- 0.44614 0.44637 0.44637 0.44645 0.44658 Eigenvalues --- 0.44790 0.44790 0.44941 0.45211 0.45647 Eigenvalues --- 0.46304 0.46305 0.46307 0.46307 0.46338 Eigenvalues --- 0.46338 0.46377 0.46377 0.46997 0.46998 Eigenvalues --- 0.47035 0.47035 0.47040 0.47040 0.47079 Eigenvalues --- 0.47080 0.47400 0.47400 0.47429 0.47429 Eigenvalues --- 0.47482 0.47482 0.47497 0.47498 1.34636 Eigenvalues --- 1.34636 RFO step: Lambda=-1.33607016D-03 EMin= 1.50972228D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06546243 RMS(Int)= 0.00041262 Iteration 2 RMS(Cart)= 0.00128316 RMS(Int)= 0.00005107 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66111 0.00387 0.00000 0.00917 0.00917 2.67028 R2 2.66111 0.00387 0.00000 0.00916 0.00917 2.67028 R3 2.67162 0.00119 0.00000 0.00273 0.00273 2.67436 R4 2.66037 -0.00051 0.00000 -0.00115 -0.00115 2.65922 R5 2.66600 0.00029 0.00000 0.00066 0.00066 2.66665 R6 2.64301 -0.00115 0.00000 -0.00293 -0.00294 2.64008 R7 2.70366 -0.00032 0.00000 -0.00079 -0.00079 2.70287 R8 2.64301 -0.00115 0.00000 -0.00293 -0.00294 2.64008 R9 2.66331 0.00016 0.00000 0.00035 0.00035 2.66366 R10 2.66037 -0.00051 0.00000 -0.00115 -0.00115 2.65921 R11 2.70366 -0.00032 0.00000 -0.00079 -0.00079 2.70287 R12 2.66600 0.00029 0.00000 0.00066 0.00066 2.66665 R13 2.65848 -0.00004 0.00000 -0.00003 -0.00006 2.65843 R14 2.65081 0.00209 0.00000 0.00496 0.00492 2.65573 R15 2.62857 0.00046 0.00000 0.00100 0.00099 2.62956 R16 2.66693 0.00005 0.00000 -0.00023 -0.00023 2.66670 R17 2.62599 0.00023 0.00000 0.00053 0.00054 2.62653 R18 2.04443 0.00034 0.00000 0.00096 0.00096 2.04539 R19 2.64840 0.00008 0.00000 0.00021 0.00023 2.64863 R20 2.04740 0.00015 0.00000 0.00043 0.00043 2.04784 R21 2.62334 0.00009 0.00000 0.00016 0.00018 2.62352 R22 2.04697 0.00017 0.00000 0.00048 0.00048 2.04745 R23 2.63867 0.00006 0.00000 0.00008 0.00007 2.63874 R24 2.04739 0.00023 0.00000 0.00064 0.00064 2.04803 R25 2.73510 -0.00039 0.00000 -0.00130 -0.00126 2.73384 R26 2.66622 0.00085 0.00000 0.00223 0.00219 2.66841 R27 2.63810 0.00019 0.00000 0.00042 0.00040 2.63850 R28 2.62536 0.00117 0.00000 0.00258 0.00255 2.62791 R29 2.62648 0.00012 0.00000 0.00025 0.00027 2.62674 R30 2.04422 -0.00061 0.00000 -0.00170 -0.00170 2.04252 R31 2.64868 -0.00019 0.00000 -0.00055 -0.00051 2.64817 R32 2.04733 0.00016 0.00000 0.00046 0.00046 2.04778 R33 2.62455 -0.00032 0.00000 -0.00081 -0.00078 2.62377 R34 2.04698 0.00018 0.00000 0.00051 0.00051 2.04749 R35 2.04744 0.00021 0.00000 0.00058 0.00058 2.04802 R36 2.17300 0.00369 0.00000 0.00274 0.00274 2.17574 R37 2.65020 -0.00028 0.00000 -0.00068 -0.00068 2.64953 R38 2.65020 -0.00028 0.00000 -0.00068 -0.00068 2.64953 R39 2.62807 0.00024 0.00000 0.00051 0.00051 2.62859 R40 2.66778 0.00041 0.00000 0.00097 0.00097 2.66876 R41 2.62665 0.00022 0.00000 0.00047 0.00047 2.62712 R42 2.04560 0.00016 0.00000 0.00044 0.00044 2.04604 R43 2.64905 0.00022 0.00000 0.00046 0.00046 2.64951 R44 2.04726 0.00021 0.00000 0.00058 0.00058 2.04784 R45 2.62410 0.00017 0.00000 0.00034 0.00034 2.62444 R46 2.04696 0.00017 0.00000 0.00047 0.00047 2.04743 R47 2.63858 0.00015 0.00000 0.00032 0.00032 2.63890 R48 2.04757 0.00018 0.00000 0.00051 0.00051 2.04808 R49 2.73640 -0.00005 0.00000 -0.00006 -0.00006 2.73634 R50 2.66778 0.00041 0.00000 0.00097 0.00097 2.66876 R51 2.63858 0.00015 0.00000 0.00032 0.00032 2.63890 R52 2.62807 0.00024 0.00000 0.00051 0.00051 2.62859 R53 2.62665 0.00022 0.00000 0.00047 0.00047 2.62712 R54 2.04560 0.00016 0.00000 0.00044 0.00044 2.04604 R55 2.64905 0.00022 0.00000 0.00046 0.00046 2.64951 R56 2.04726 0.00021 0.00000 0.00058 0.00058 2.04784 R57 2.62410 0.00017 0.00000 0.00034 0.00034 2.62444 R58 2.04696 0.00017 0.00000 0.00047 0.00047 2.04743 R59 2.04757 0.00018 0.00000 0.00051 0.00051 2.04808 R60 2.17300 0.00369 0.00000 0.00274 0.00274 2.17574 R61 2.65081 0.00209 0.00000 0.00496 0.00492 2.65573 R62 2.65848 -0.00004 0.00000 -0.00003 -0.00006 2.65843 R63 2.62536 0.00117 0.00000 0.00258 0.00255 2.62791 R64 2.66622 0.00085 0.00000 0.00223 0.00219 2.66841 R65 2.62648 0.00012 0.00000 0.00025 0.00027 2.62674 R66 2.04422 -0.00061 0.00000 -0.00170 -0.00170 2.04252 R67 2.64868 -0.00019 0.00000 -0.00055 -0.00051 2.64817 R68 2.04733 0.00016 0.00000 0.00046 0.00046 2.04778 R69 2.62455 -0.00032 0.00000 -0.00081 -0.00078 2.62377 R70 2.04698 0.00018 0.00000 0.00051 0.00051 2.04749 R71 2.63810 0.00019 0.00000 0.00042 0.00040 2.63850 R72 2.04744 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-3.12898 -0.00000 0.00000 -0.00017 -0.00017 -3.12915 D247 -3.13894 -0.00002 0.00000 -0.00073 -0.00073 -3.13967 D248 0.00618 -0.00000 0.00000 -0.00007 -0.00007 0.00611 D249 0.00165 0.00004 0.00000 0.00167 0.00167 0.00332 D250 -3.11906 -0.00004 0.00000 -0.00191 -0.00191 -3.12097 D251 3.13973 0.00002 0.00000 0.00101 0.00101 3.14074 D252 0.01902 -0.00005 0.00000 -0.00257 -0.00257 0.01645 D253 0.00103 -0.00006 0.00000 -0.00308 -0.00308 -0.00204 D254 3.12366 0.00000 0.00000 0.00017 0.00017 3.12384 D255 3.12366 0.00000 0.00000 0.00017 0.00017 3.12384 D256 -0.03689 0.00007 0.00000 0.00342 0.00342 -0.03347 D257 -0.00084 0.00005 0.00000 0.00251 0.00251 0.00167 D258 3.10954 0.00004 0.00000 0.00199 0.00200 3.11154 D259 -3.12649 -0.00000 0.00000 -0.00021 -0.00021 -3.12670 D260 -0.01610 -0.00001 0.00000 -0.00073 -0.00073 -0.01683 D261 -3.11906 -0.00004 0.00000 -0.00191 -0.00191 -3.12097 D262 0.01902 -0.00005 0.00000 -0.00257 -0.00257 0.01645 D263 0.00165 0.00004 0.00000 0.00167 0.00167 0.00332 D264 3.13973 0.00002 0.00000 0.00101 0.00101 3.14074 D265 3.12225 -0.00004 0.00000 -0.00166 -0.00166 3.12058 D266 -0.00808 -0.00005 0.00000 -0.00227 -0.00227 -0.01035 D267 0.01903 -0.00003 0.00000 -0.00103 -0.00103 0.01800 D268 -3.11129 -0.00004 0.00000 -0.00164 -0.00164 -3.11293 D269 -0.00809 0.00004 0.00000 0.00188 0.00188 -0.00622 D270 3.13897 -0.00001 0.00000 -0.00064 -0.00064 3.13833 D271 3.12235 0.00006 0.00000 0.00248 0.00248 3.12483 D272 -0.01377 0.00000 0.00000 -0.00004 -0.00004 -0.01381 D273 -0.00594 -0.00002 0.00000 -0.00098 -0.00098 -0.00692 D274 -3.14112 -0.00002 0.00000 -0.00107 -0.00107 3.14099 D275 3.13016 0.00003 0.00000 0.00155 0.00155 3.13171 D276 -0.00503 0.00003 0.00000 0.00146 0.00146 -0.00357 D277 0.00909 -0.00002 0.00000 -0.00083 -0.00083 0.00826 D278 -3.12898 -0.00000 0.00000 -0.00017 -0.00017 -3.12915 D279 -3.13894 -0.00002 0.00000 -0.00073 -0.00073 -3.13967 D280 0.00618 -0.00000 0.00000 -0.00007 -0.00007 0.00611 Item Value Threshold Converged? Maximum Force 0.003871 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.301645 0.001800 NO RMS Displacement 0.065201 0.001200 NO Predicted change in Energy=-6.971634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676233 0.000006 0.000037 2 6 0 -0.041478 1.197381 -0.218828 3 6 0 -1.448477 1.178332 -0.232664 4 6 0 -2.162090 0.000029 0.000056 5 6 0 -1.448494 -1.178282 0.232782 6 6 0 -0.041495 -1.197356 0.218917 7 7 0 0.604147 -2.429563 0.455789 8 6 0 0.552398 -3.554748 -0.387009 9 6 0 -0.038467 -3.696682 -1.638812 10 6 0 0.087222 -4.925109 -2.276772 11 6 0 0.789120 -5.985226 -1.686886 12 6 0 1.377063 -5.835900 -0.438120 13 6 0 1.257017 -4.613053 0.225252 14 6 0 1.711393 -4.133709 1.512372 15 6 0 1.271468 -2.797685 1.636540 16 6 0 1.463553 -2.070202 2.806038 17 6 0 2.149698 -2.687318 3.845513 18 6 0 2.623067 -4.001041 3.727868 19 6 0 2.401161 -4.732161 2.568566 20 1 0 2.745341 -5.756713 2.488691 21 1 0 3.154193 -4.453441 4.556830 22 1 0 2.317935 -2.139747 4.765371 23 1 0 1.092366 -1.060425 2.910024 24 1 0 1.917377 -6.656716 0.018916 25 1 0 0.870143 -6.929586 -2.211775 26 1 0 -0.366167 -5.061346 -3.251561 27 1 0 -0.574694 -2.882505 -2.109033 28 6 0 -2.170405 -2.366737 0.567701 29 7 0 -2.757115 -3.312998 0.860913 30 7 0 -3.571640 0.000032 0.000032 31 6 0 -4.390069 0.443700 1.048425 32 6 0 -4.029086 0.945830 2.294380 33 6 0 -5.054016 1.301915 3.163521 34 6 0 -6.400780 1.155242 2.802289 35 6 0 -6.751187 0.644463 1.559278 36 6 0 -5.740134 0.281573 0.667011 37 6 0 -5.740108 -0.281511 -0.667031 38 6 0 -4.390029 -0.443638 -1.048393 39 6 0 -4.028997 -0.945769 -2.294333 40 6 0 -5.053893 -1.301854 -3.163514 41 6 0 -6.400671 -1.155180 -2.802334 42 6 0 -6.751126 -0.644402 -1.559337 43 1 0 -7.793248 -0.526538 -1.286018 44 1 0 -7.174887 -1.441606 -3.504061 45 1 0 -4.803599 -1.698313 -4.140509 46 1 0 -2.990787 -1.056059 -2.581091 47 1 0 -7.793298 0.526600 1.285918 48 1 0 -7.175023 1.441667 3.503985 49 1 0 -4.803760 1.698374 4.140526 50 1 0 -2.990887 1.056121 2.581178 51 6 0 -2.170374 2.366798 -0.567579 52 7 0 -2.757058 3.313029 -0.860938 53 7 0 0.604185 2.429568 -0.455746 54 6 0 1.271478 2.797646 -1.636528 55 6 0 1.463509 2.070129 -2.806014 56 6 0 2.149636 2.687204 -3.845526 57 6 0 2.623040 4.000919 -3.727928 58 6 0 2.401188 4.732072 -2.568636 59 6 0 1.711439 4.133663 -1.512406 60 6 0 1.257115 4.613048 -0.225283 61 6 0 0.552490 3.554774 0.387025 62 6 0 -0.038332 3.696753 1.638844 63 6 0 0.087406 4.925192 2.276770 64 6 0 0.789311 5.985278 1.686837 65 6 0 1.377211 5.835908 0.438055 66 1 0 1.917530 6.656700 -0.019018 67 1 0 0.870373 6.929649 2.211700 68 1 0 -0.365949 5.061464 3.251570 69 1 0 -0.574563 2.882599 2.109101 70 1 0 2.745395 5.756618 -2.488797 71 1 0 3.154150 4.453285 -4.556917 72 1 0 2.317830 2.139606 -4.765375 73 1 0 1.092294 1.060359 -2.909964 74 7 0 2.091443 -0.000009 0.000016 75 6 0 2.918730 -0.659036 -0.927595 76 6 0 2.576106 -1.409308 -2.047475 77 6 0 3.605666 -1.936779 -2.817530 78 6 0 4.949944 -1.718016 -2.487409 79 6 0 5.287518 -0.955514 -1.377874 80 6 0 4.267935 -0.417821 -0.589587 81 6 0 4.267961 0.417759 0.589553 82 6 0 2.918771 0.659002 0.927602 83 6 0 2.576196 1.409280 2.047491 84 6 0 3.605790 1.936731 2.817516 85 6 0 4.950054 1.717941 2.487354 86 6 0 5.287578 0.955432 1.377809 87 1 0 6.326629 0.775517 1.127391 88 1 0 5.729461 2.143620 3.108100 89 1 0 3.359542 2.526846 3.692482 90 1 0 1.544431 1.574127 2.324135 91 1 0 6.326579 -0.775620 -1.127487 92 1 0 5.729324 -2.143711 -3.108179 93 1 0 3.359380 -2.526889 -3.692489 94 1 0 1.544329 -1.574134 -2.324087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0528735 0.0438956 0.0331622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8726.1817760513 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8726.1636523415 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.29D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.62D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004385 -0.000002 0.000004 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163481772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5755. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 6691 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5755. Iteration 1 A^-1*A deviation from orthogonality is 5.48D-15 for 6293 6272. Error on total polarization charges = 0.09837 SCF Done: E(RB3LYP) = -2482.49659212 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564535 0.000000287 0.000000592 2 6 0.000874504 -0.000219581 -0.000347593 3 6 0.000198207 -0.000476208 0.000480104 4 6 -0.000205931 0.000000386 0.000000123 5 6 0.000197579 0.000476176 -0.000483639 6 6 0.000874685 0.000219563 0.000346922 7 7 -0.000059349 -0.000141952 -0.000929368 8 6 -0.000887484 0.000181706 0.000817725 9 6 -0.000633174 -0.000156294 -0.000037065 10 6 -0.000020042 0.000004884 0.000004246 11 6 0.000046541 0.000014024 -0.000005768 12 6 0.000197532 -0.000062107 -0.000107584 13 6 0.000292289 -0.000107825 -0.000113550 14 6 0.000410451 -0.000005058 -0.000209610 15 6 -0.001043050 0.000401289 0.000150825 16 6 -0.000605318 0.000496697 0.000872091 17 6 -0.000205033 -0.000109098 -0.000035873 18 6 0.000062999 -0.000024044 -0.000146125 19 6 0.000280371 -0.000064899 0.000044028 20 1 -0.000052453 0.000006968 0.000059017 21 1 -0.000050889 0.000018773 0.000038812 22 1 0.000127847 0.000025613 0.000002646 23 1 0.000280358 0.000467843 0.000118016 24 1 -0.000047865 0.000013127 0.000022263 25 1 -0.000028099 0.000020484 0.000000526 26 1 0.000065490 -0.000022103 -0.000043377 27 1 0.000132667 -0.000159550 0.000078013 28 6 0.000157177 0.000202228 -0.000248005 29 7 0.000234840 -0.000060149 0.000007289 30 7 0.000935931 0.000000362 -0.000000873 31 6 -0.000214004 -0.000403642 -0.000012444 32 6 0.000032568 0.000085670 0.000052906 33 6 0.000030441 -0.000024288 0.000000429 34 6 -0.000006779 0.000038554 -0.000000559 35 6 -0.000062911 0.000088703 -0.000000660 36 6 0.000146488 -0.000366045 0.000029411 37 6 0.000146371 0.000366066 -0.000029496 38 6 -0.000214106 0.000403751 0.000012456 39 6 0.000032555 -0.000085610 -0.000052828 40 6 0.000030427 0.000024294 -0.000000432 41 6 -0.000006761 -0.000038537 0.000000542 42 6 -0.000062956 -0.000088724 0.000000693 43 1 0.000009195 0.000000012 0.000016575 44 1 0.000003076 0.000006312 -0.000011181 45 1 -0.000000380 -0.000004011 -0.000000363 46 1 0.000037287 0.000023237 0.000038985 47 1 0.000009194 -0.000000004 -0.000016585 48 1 0.000003086 -0.000006320 0.000011179 49 1 -0.000000377 0.000004016 0.000000359 50 1 0.000037227 -0.000023210 -0.000039066 51 6 0.000156043 -0.000204916 0.000258457 52 7 0.000235377 0.000061765 -0.000012803 53 7 -0.000059478 0.000141916 0.000928851 54 6 -0.001043026 -0.000401516 -0.000150570 55 6 -0.000605198 -0.000496466 -0.000871808 56 6 -0.000204988 0.000109028 0.000035892 57 6 0.000063005 0.000024050 0.000146099 58 6 0.000280405 0.000064828 -0.000043980 59 6 0.000410457 0.000005073 0.000209541 60 6 0.000292272 0.000107966 0.000113536 61 6 -0.000887402 -0.000181459 -0.000817826 62 6 -0.000632700 0.000156114 0.000036390 63 6 -0.000020002 -0.000004823 -0.000004243 64 6 0.000046553 -0.000014013 0.000005737 65 6 0.000197482 0.000062140 0.000107622 66 1 -0.000047865 -0.000013145 -0.000022257 67 1 -0.000028121 -0.000020478 -0.000000522 68 1 0.000065487 0.000022083 0.000043358 69 1 0.000132562 0.000159506 -0.000077966 70 1 -0.000052437 -0.000006984 -0.000059036 71 1 -0.000050894 -0.000018775 -0.000038812 72 1 0.000127848 -0.000025595 -0.000002660 73 1 0.000280981 -0.000468075 -0.000118073 74 7 0.001554636 -0.000000033 -0.000000106 75 6 -0.000010277 -0.000092373 0.000319189 76 6 0.000338310 0.001124142 0.000452977 77 6 -0.000132382 0.000001591 0.000069365 78 6 0.000120043 -0.000072766 0.000018745 79 6 0.000071820 -0.000058099 -0.000064844 80 6 -0.000052691 -0.000002584 0.000031266 81 6 -0.000052709 0.000002561 -0.000031261 82 6 -0.000010085 0.000092269 -0.000319272 83 6 0.000338654 -0.001124166 -0.000453046 84 6 -0.000132463 -0.000001597 -0.000069375 85 6 0.000120030 0.000072782 -0.000018780 86 6 0.000071740 0.000058084 0.000064873 87 1 0.000015000 -0.000034073 0.000019365 88 1 -0.000006247 -0.000018378 0.000013136 89 1 0.000029952 -0.000014917 0.000017002 90 1 -0.000437140 -0.000389795 -0.000430715 91 1 0.000014996 0.000034086 -0.000019371 92 1 -0.000006247 0.000018376 -0.000013125 93 1 0.000029933 0.000014915 -0.000016999 94 1 -0.000437123 0.000389987 0.000431316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564535 RMS 0.000310409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165823 RMS 0.000641466 Search for a local minimum. Step number 2 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.70D-04 DEPred=-6.97D-04 R=-6.74D-01 Trust test=-6.74D-01 RLast= 2.09D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01131 0.01549 0.01551 0.01570 0.01585 Eigenvalues --- 0.01632 0.01633 0.01635 0.01746 0.01752 Eigenvalues --- 0.01762 0.01762 0.01762 0.01769 0.01771 Eigenvalues --- 0.01806 0.01829 0.01849 0.01892 0.01895 Eigenvalues --- 0.01897 0.01898 0.01904 0.01917 0.01929 Eigenvalues --- 0.01930 0.01931 0.01938 0.01938 0.01948 Eigenvalues --- 0.01949 0.01970 0.01980 0.01981 0.01983 Eigenvalues --- 0.01983 0.01995 0.02053 0.02058 0.02092 Eigenvalues --- 0.02121 0.02122 0.02123 0.02124 0.02126 Eigenvalues --- 0.02126 0.02127 0.02128 0.02150 0.02153 Eigenvalues --- 0.02153 0.02156 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02161 0.02163 0.02163 0.02193 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02196 Eigenvalues --- 0.02198 0.02199 0.02200 0.02206 0.02206 Eigenvalues --- 0.02208 0.02208 0.02211 0.02211 0.02212 Eigenvalues --- 0.02212 0.02217 0.02217 0.02217 0.02220 Eigenvalues --- 0.02222 0.02223 0.02227 0.04672 0.05000 Eigenvalues --- 0.05000 0.05000 0.05117 0.15879 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.21990 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22578 0.22589 Eigenvalues --- 0.22594 0.22595 0.22596 0.22596 0.22598 Eigenvalues --- 0.22601 0.24237 0.24440 0.24471 0.24482 Eigenvalues --- 0.24491 0.24522 0.24524 0.24536 0.24648 Eigenvalues --- 0.24690 0.24870 0.24912 0.24915 0.24952 Eigenvalues --- 0.24977 0.24978 0.24981 0.24982 0.24991 Eigenvalues --- 0.24992 0.24993 0.24994 0.24997 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31549 Eigenvalues --- 0.35542 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35695 Eigenvalues --- 0.35696 0.35761 0.35770 0.35783 0.35819 Eigenvalues --- 0.35902 0.35922 0.36475 0.36488 0.36517 Eigenvalues --- 0.36565 0.36567 0.36589 0.36685 0.37175 Eigenvalues --- 0.40355 0.40457 0.40467 0.40474 0.40887 Eigenvalues --- 0.40887 0.41028 0.41405 0.42574 0.42673 Eigenvalues --- 0.42689 0.42710 0.42805 0.42817 0.42821 Eigenvalues --- 0.42838 0.43093 0.43117 0.43124 0.43393 Eigenvalues --- 0.43569 0.43600 0.43695 0.43737 0.43739 Eigenvalues --- 0.43875 0.43879 0.44156 0.44301 0.44547 Eigenvalues --- 0.44608 0.44634 0.44635 0.44652 0.44658 Eigenvalues --- 0.44779 0.44941 0.44973 0.45365 0.45649 Eigenvalues --- 0.46301 0.46305 0.46307 0.46308 0.46338 Eigenvalues --- 0.46343 0.46378 0.46385 0.46994 0.46998 Eigenvalues --- 0.47035 0.47039 0.47040 0.47044 0.47077 Eigenvalues --- 0.47080 0.47391 0.47400 0.47428 0.47429 Eigenvalues --- 0.47465 0.47481 0.47495 0.47498 1.33375 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.78272338D-03. DidBck=T Rises=T En-DIIS coefs: 0.42207 0.57793 Iteration 1 RMS(Cart)= 0.09903976 RMS(Int)= 0.00155487 Iteration 2 RMS(Cart)= 0.00554499 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00003031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67028 -0.00165 -0.00530 0.00940 0.00411 2.67439 R2 2.67028 -0.00165 -0.00530 0.00940 0.00411 2.67439 R3 2.67436 -0.00143 -0.00158 0.00188 0.00030 2.67466 R4 2.65922 0.00095 0.00067 -0.00047 0.00020 2.65941 R5 2.66665 -0.00001 -0.00038 0.00079 0.00041 2.66706 R6 2.64008 0.00043 0.00170 -0.00308 -0.00138 2.63869 R7 2.70287 0.00014 0.00046 -0.00081 -0.00035 2.70252 R8 2.64008 0.00043 0.00170 -0.00308 -0.00138 2.63869 R9 2.66366 0.00089 -0.00020 0.00129 0.00108 2.66475 R10 2.65921 0.00095 0.00067 -0.00047 0.00020 2.65941 R11 2.70287 0.00014 0.00046 -0.00081 -0.00035 2.70252 R12 2.66665 -0.00001 -0.00038 0.00079 0.00041 2.66706 R13 2.65843 0.00059 0.00003 0.00053 0.00058 2.65901 R14 2.65573 -0.00097 -0.00284 0.00494 0.00211 2.65784 R15 2.62956 -0.00008 -0.00057 0.00113 0.00057 2.63012 R16 2.66670 0.00042 0.00013 0.00027 0.00040 2.66710 R17 2.62653 0.00001 -0.00031 0.00065 0.00033 2.62686 R18 2.04539 -0.00003 -0.00055 0.00112 0.00057 2.04596 R19 2.64863 -0.00008 -0.00013 0.00018 0.00003 2.64866 R20 2.04784 -0.00002 -0.00025 0.00050 0.00025 2.04808 R21 2.62352 -0.00013 -0.00010 0.00009 -0.00003 2.62349 R22 2.04745 -0.00002 -0.00028 0.00056 0.00028 2.04772 R23 2.63874 -0.00008 -0.00004 0.00002 -0.00001 2.63873 R24 2.04803 0.00001 -0.00037 0.00078 0.00041 2.04844 R25 2.73384 0.00015 0.00073 -0.00130 -0.00060 2.73324 R26 2.66841 -0.00062 -0.00127 0.00190 0.00065 2.66906 R27 2.63850 -0.00006 -0.00023 0.00041 0.00019 2.63869 R28 2.62791 -0.00042 -0.00147 0.00268 0.00121 2.62913 R29 2.62674 0.00009 -0.00015 0.00043 0.00027 2.62701 R30 2.04252 0.00053 0.00098 -0.00141 -0.00043 2.04208 R31 2.64817 0.00016 0.00030 -0.00042 -0.00014 2.64803 R32 2.04778 0.00000 -0.00026 0.00055 0.00029 2.04807 R33 2.62377 0.00029 0.00045 -0.00066 -0.00022 2.62355 R34 2.04749 -0.00001 -0.00029 0.00060 0.00031 2.04779 R35 2.04802 0.00001 -0.00034 0.00071 0.00037 2.04839 R36 2.17574 0.00017 -0.00158 0.00337 0.00178 2.17752 R37 2.64953 -0.00009 0.00039 -0.00090 -0.00051 2.64902 R38 2.64953 -0.00009 0.00039 -0.00090 -0.00051 2.64902 R39 2.62859 0.00002 -0.00030 0.00064 0.00035 2.62893 R40 2.66876 0.00012 -0.00056 0.00130 0.00074 2.66949 R41 2.62712 0.00001 -0.00027 0.00057 0.00030 2.62741 R42 2.04604 -0.00003 -0.00025 0.00049 0.00024 2.04628 R43 2.64951 -0.00005 -0.00027 0.00050 0.00023 2.64974 R44 2.04784 0.00000 -0.00034 0.00070 0.00037 2.04821 R45 2.62444 -0.00004 -0.00020 0.00037 0.00017 2.62462 R46 2.04743 -0.00001 -0.00027 0.00056 0.00029 2.04772 R47 2.63890 0.00000 -0.00018 0.00039 0.00020 2.63910 R48 2.04808 0.00000 -0.00029 0.00062 0.00032 2.04840 R49 2.73634 -0.00018 0.00003 -0.00026 -0.00023 2.73611 R50 2.66876 0.00012 -0.00056 0.00130 0.00074 2.66949 R51 2.63890 0.00000 -0.00018 0.00039 0.00020 2.63910 R52 2.62859 0.00002 -0.00030 0.00064 0.00035 2.62893 R53 2.62712 0.00001 -0.00027 0.00057 0.00030 2.62741 R54 2.04604 -0.00003 -0.00025 0.00049 0.00024 2.04628 R55 2.64951 -0.00005 -0.00027 0.00050 0.00023 2.64974 R56 2.04784 0.00000 -0.00034 0.00070 0.00037 2.04821 R57 2.62444 -0.00004 -0.00020 0.00037 0.00017 2.62462 R58 2.04743 -0.00001 -0.00027 0.00056 0.00029 2.04772 R59 2.04808 0.00000 -0.00029 0.00062 0.00032 2.04840 R60 2.17574 0.00017 -0.00158 0.00337 0.00178 2.17752 R61 2.65573 -0.00097 -0.00284 0.00494 0.00211 2.65784 R62 2.65843 0.00059 0.00003 0.00053 0.00058 2.65901 R63 2.62791 -0.00042 -0.00147 0.00268 0.00121 2.62913 R64 2.66841 -0.00062 -0.00127 0.00190 0.00065 2.66906 R65 2.62674 0.00009 -0.00015 0.00043 0.00027 2.62701 R66 2.04252 0.00053 0.00098 -0.00141 -0.00043 2.04208 R67 2.64817 0.00016 0.00030 -0.00042 -0.00014 2.64803 R68 2.04778 0.00000 -0.00026 0.00055 0.00029 2.04807 R69 2.62377 0.00029 0.00045 -0.00066 -0.00022 2.62355 R70 2.04749 -0.00001 -0.00029 0.00060 0.00031 2.04779 R71 2.63850 -0.00006 -0.00023 0.00041 0.00019 2.63869 R72 2.04802 0.00001 -0.00034 0.00071 0.00037 2.04839 R73 2.73384 0.00015 0.00073 -0.00130 -0.00060 2.73324 R74 2.66670 0.00042 0.00013 0.00027 0.00040 2.66710 R75 2.63874 -0.00008 -0.00004 0.00002 -0.00001 2.63873 R76 2.62956 -0.00008 -0.00057 0.00113 0.00057 2.63013 R77 2.62653 0.00001 -0.00031 0.00065 0.00033 2.62686 R78 2.04539 -0.00003 -0.00055 0.00112 0.00057 2.04596 R79 2.64863 -0.00008 -0.00013 0.00018 0.00003 2.64867 R80 2.04784 -0.00002 -0.00025 0.00050 0.00025 2.04808 R81 2.62352 -0.00013 -0.00010 0.00009 -0.00003 2.62349 R82 2.04745 -0.00002 -0.00028 0.00056 0.00028 2.04772 R83 2.04803 0.00001 -0.00037 0.00078 0.00041 2.04844 R84 2.65853 0.00023 -0.00098 0.00228 0.00131 2.65984 R85 2.65853 0.00023 -0.00098 0.00228 0.00131 2.65984 R86 2.62830 -0.00003 -0.00049 0.00100 0.00051 2.62881 R87 2.66765 0.00000 -0.00044 0.00092 0.00048 2.66813 R88 2.62611 0.00004 -0.00031 0.00068 0.00037 2.62648 R89 2.04252 -0.00037 -0.00009 -0.00024 -0.00034 2.04218 R90 2.64826 -0.00016 0.00002 -0.00021 -0.00019 2.64807 R91 2.04793 -0.00002 -0.00014 0.00027 0.00013 2.04806 R92 2.62286 -0.00004 -0.00005 0.00006 0.00001 2.62287 R93 2.04755 -0.00001 -0.00028 0.00058 0.00029 2.04784 R94 2.63890 -0.00010 -0.00012 0.00015 0.00003 2.63893 R95 2.04816 -0.00000 -0.00046 0.00095 0.00049 2.04865 R96 2.73101 -0.00005 0.00034 -0.00079 -0.00046 2.73055 R97 2.66765 0.00000 -0.00044 0.00092 0.00048 2.66813 R98 2.63890 -0.00010 -0.00012 0.00015 0.00003 2.63893 R99 2.62830 -0.00003 -0.00049 0.00100 0.00051 2.62881 R100 2.62611 0.00004 -0.00031 0.00068 0.00037 2.62648 R101 2.04252 -0.00037 -0.00009 -0.00024 -0.00034 2.04218 R102 2.64826 -0.00016 0.00002 -0.00021 -0.00019 2.64807 R103 2.04793 -0.00002 -0.00014 0.00027 0.00013 2.04806 R104 2.62286 -0.00004 -0.00005 0.00006 0.00001 2.62287 R105 2.04755 -0.00001 -0.00028 0.00058 0.00029 2.04784 R106 2.04816 -0.00000 -0.00046 0.00095 0.00049 2.04865 A1 2.07605 0.00064 0.00197 -0.00328 -0.00127 2.07478 A2 2.10357 -0.00032 -0.00099 0.00164 0.00064 2.10420 A3 2.10357 -0.00032 -0.00099 0.00164 0.00064 2.10420 A4 2.09197 0.00015 0.00012 -0.00042 -0.00030 2.09167 A5 2.13355 -0.00364 -0.00867 0.01166 0.00293 2.13648 A6 2.05743 0.00346 0.00826 -0.01144 -0.00323 2.05420 A7 2.11823 -0.00039 -0.00030 0.00003 -0.00025 2.11799 A8 2.08944 0.00092 -0.00105 0.00374 0.00267 2.09211 A9 2.07374 -0.00053 0.00126 -0.00356 -0.00231 2.07143 A10 2.06939 -0.00017 -0.00211 0.00429 0.00220 2.07160 A11 2.10690 0.00008 0.00105 -0.00215 -0.00110 2.10579 A12 2.10689 0.00009 0.00106 -0.00215 -0.00110 2.10579 A13 2.11823 -0.00039 -0.00031 0.00003 -0.00025 2.11799 A14 2.07374 -0.00053 0.00126 -0.00356 -0.00231 2.07143 A15 2.08944 0.00092 -0.00105 0.00374 0.00267 2.09211 A16 2.09197 0.00015 0.00012 -0.00042 -0.00030 2.09167 A17 2.13356 -0.00364 -0.00868 0.01166 0.00293 2.13648 A18 2.05743 0.00346 0.00826 -0.01144 -0.00323 2.05420 A19 2.19078 0.00334 0.00549 -0.00541 0.00006 2.19084 A20 2.19817 -0.00359 -0.00489 0.00424 -0.00063 2.19754 A21 1.88737 0.00029 0.00117 -0.00200 -0.00060 1.88676 A22 2.26030 0.00094 0.00067 0.00015 0.00075 2.26105 A23 1.89815 -0.00066 -0.00078 0.00061 -0.00005 1.89810 A24 2.12450 -0.00027 0.00021 -0.00089 -0.00069 2.12381 A25 2.05406 0.00009 -0.00000 0.00019 0.00020 2.05426 A26 2.12288 0.00014 -0.00013 0.00067 0.00053 2.12340 A27 2.10624 -0.00023 0.00013 -0.00083 -0.00072 2.10552 A28 2.11835 0.00009 -0.00005 0.00023 0.00018 2.11853 A29 2.07849 -0.00004 0.00004 -0.00013 -0.00009 2.07839 A30 2.08635 -0.00005 0.00001 -0.00010 -0.00009 2.08626 A31 2.10516 -0.00003 0.00017 -0.00044 -0.00028 2.10488 A32 2.08612 0.00003 -0.00025 0.00062 0.00037 2.08649 A33 2.09191 -0.00001 0.00008 -0.00019 -0.00010 2.09180 A34 2.07728 0.00000 -0.00016 0.00035 0.00021 2.07749 A35 2.10481 0.00001 0.00013 -0.00026 -0.00013 2.10468 A36 2.10108 -0.00001 0.00003 -0.00011 -0.00008 2.10100 A37 2.08699 0.00012 -0.00016 0.00053 0.00036 2.08735 A38 1.86958 0.00014 0.00021 -0.00007 0.00021 1.86979 A39 2.32655 -0.00026 -0.00000 -0.00056 -0.00062 2.32593 A40 1.86908 -0.00012 -0.00054 0.00085 0.00039 1.86947 A41 2.32700 0.00040 0.00167 -0.00257 -0.00097 2.32603 A42 2.08625 -0.00027 -0.00095 0.00148 0.00054 2.08679 A43 1.89853 0.00040 0.00107 -0.00188 -0.00069 1.89783 A44 2.25899 -0.00113 -0.00350 0.00560 0.00200 2.26099 A45 2.12455 0.00074 0.00231 -0.00356 -0.00126 2.12329 A46 2.05424 -0.00032 -0.00082 0.00103 0.00024 2.05448 A47 2.12023 -0.00003 -0.00296 0.00598 0.00300 2.12322 A48 2.10871 0.00035 0.00378 -0.00702 -0.00326 2.10545 A49 2.11784 -0.00011 -0.00049 0.00094 0.00045 2.11829 A50 2.07955 -0.00004 0.00020 -0.00063 -0.00042 2.07913 A51 2.08579 0.00014 0.00028 -0.00031 -0.00003 2.08576 A52 2.10570 0.00002 0.00057 -0.00100 -0.00043 2.10527 A53 2.08609 -0.00001 -0.00036 0.00064 0.00029 2.08638 A54 2.09128 -0.00001 -0.00015 0.00023 0.00008 2.09137 A55 2.07702 -0.00006 -0.00036 0.00062 0.00029 2.07730 A56 2.10173 0.00001 -0.00005 0.00011 0.00005 2.10178 A57 2.10434 0.00005 0.00046 -0.00082 -0.00037 2.10398 A58 2.19410 0.00002 0.00017 -0.00031 -0.00014 2.19396 A59 2.19409 0.00003 0.00017 -0.00031 -0.00014 2.19395 A60 1.89500 -0.00005 -0.00034 0.00062 0.00028 1.89528 A61 2.25561 0.00004 0.00014 -0.00023 -0.00009 2.25551 A62 1.89626 0.00005 0.00009 -0.00011 -0.00002 1.89624 A63 2.13110 -0.00009 -0.00032 0.00051 0.00020 2.13130 A64 2.05007 0.00005 0.00026 -0.00044 -0.00018 2.04989 A65 2.12103 0.00001 -0.00048 0.00104 0.00057 2.12160 A66 2.11208 -0.00006 0.00022 -0.00060 -0.00038 2.11170 A67 2.11800 0.00002 -0.00009 0.00021 0.00012 2.11811 A68 2.07956 -0.00001 0.00010 -0.00021 -0.00011 2.07945 A69 2.08562 -0.00001 -0.00000 0.00000 -0.00000 2.08562 A70 2.10765 -0.00001 -0.00003 0.00001 -0.00002 2.10763 A71 2.08507 0.00002 -0.00011 0.00028 0.00017 2.08524 A72 2.09046 -0.00000 0.00013 -0.00029 -0.00015 2.09031 A73 2.07691 0.00004 -0.00015 0.00038 0.00023 2.07714 A74 2.10406 -0.00004 0.00016 -0.00042 -0.00026 2.10381 A75 2.10221 -0.00000 -0.00001 0.00004 0.00003 2.10223 A76 2.08259 0.00000 0.00032 -0.00065 -0.00033 2.08226 A77 1.86862 -0.00002 0.00008 -0.00019 -0.00012 1.86851 A78 2.33192 0.00002 -0.00041 0.00087 0.00047 2.33238 A79 1.86862 -0.00002 0.00008 -0.00019 -0.00012 1.86851 A80 2.33192 0.00002 -0.00041 0.00087 0.00047 2.33238 A81 2.08259 0.00000 0.00032 -0.00065 -0.00033 2.08226 A82 1.89626 0.00005 0.00009 -0.00011 -0.00002 1.89624 A83 2.25561 0.00004 0.00014 -0.00023 -0.00009 2.25551 A84 2.13111 -0.00009 -0.00032 0.00051 0.00020 2.13130 A85 2.05007 0.00005 0.00026 -0.00044 -0.00018 2.04989 A86 2.12103 0.00001 -0.00048 0.00104 0.00057 2.12160 A87 2.11208 -0.00006 0.00022 -0.00060 -0.00038 2.11170 A88 2.11800 0.00002 -0.00009 0.00021 0.00012 2.11811 A89 2.07956 -0.00001 0.00010 -0.00021 -0.00011 2.07945 A90 2.08562 -0.00001 -0.00000 0.00000 -0.00000 2.08562 A91 2.10765 -0.00001 -0.00003 0.00001 -0.00002 2.10763 A92 2.08507 0.00002 -0.00011 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0.01421 D186 -3.11375 -0.00019 -0.00698 0.01023 0.00323 -3.11052 D187 3.13831 0.00006 0.00358 -0.00579 -0.00222 3.13609 D188 0.01169 -0.00008 -0.00125 0.00093 -0.00033 0.01137 D189 0.01497 -0.00012 -0.00444 0.00657 0.00211 0.01709 D190 -3.07595 -0.00031 -0.01033 0.01381 0.00345 -3.07250 D191 -3.14158 0.00002 0.00038 -0.00015 0.00022 -3.14136 D192 0.05069 -0.00017 -0.00551 0.00709 0.00156 0.05225 D193 -0.00380 -0.00003 -0.00051 0.00146 0.00092 -0.00287 D194 -3.13175 -0.00012 -0.00713 0.01126 0.00411 -3.12764 D195 3.09168 0.00014 0.00484 -0.00511 -0.00029 3.09139 D196 -0.03628 0.00005 -0.00178 0.00469 0.00291 -0.03337 D197 0.03971 -0.00043 -0.01560 0.02094 0.00533 0.04504 D198 -3.12308 -0.00005 -0.00912 0.01496 0.00586 -3.11722 D199 -3.11329 -0.00036 -0.01006 0.01273 0.00265 -3.11065 D200 0.00710 0.00002 -0.00358 0.00675 0.00318 0.01028 D201 3.11873 0.00009 0.00813 -0.01225 -0.00414 3.11459 D202 -0.01756 0.00005 0.00583 -0.00910 -0.00328 -0.02085 D203 -0.00788 -0.00000 0.00085 -0.00148 -0.00063 -0.00851 D204 3.13902 -0.00005 -0.00144 0.00167 0.00023 3.13924 D205 3.11507 0.00042 0.01136 -0.01391 -0.00253 3.11254 D206 -0.02103 0.00024 0.01244 -0.01975 -0.00729 -0.02832 D207 -0.00050 -0.00002 0.00342 -0.00658 -0.00317 -0.00368 D208 -3.13660 -0.00020 0.00449 -0.01241 -0.00793 3.13865 D209 -0.00522 0.00001 -0.00063 0.00133 0.00071 -0.00451 D210 3.13912 -0.00008 -0.00067 -0.00035 -0.00101 3.13811 D211 3.13093 0.00018 -0.00170 0.00712 0.00542 3.13636 D212 -0.00791 0.00010 -0.00173 0.00544 0.00370 -0.00421 D213 0.00439 0.00001 -0.00202 0.00379 0.00177 0.00616 D214 -3.13951 -0.00000 0.00097 -0.00188 -0.00091 -3.14043 D215 -3.13996 0.00009 -0.00198 0.00547 0.00350 -3.13647 D216 -0.00068 0.00008 0.00100 -0.00019 0.00081 0.00013 D217 0.00233 -0.00001 0.00187 -0.00365 -0.00178 0.00055 D218 3.13861 0.00004 0.00417 -0.00680 -0.00264 3.13597 D219 -3.13694 -0.00000 -0.00113 0.00204 0.00091 -3.13603 D220 -0.00067 0.00004 0.00117 -0.00112 0.00005 -0.00061 D221 0.03456 0.00072 0.00022 0.01427 0.01449 0.04905 D222 3.14094 0.00000 0.00057 -0.00113 -0.00056 3.14038 D223 -3.10704 0.00072 0.00022 0.01426 0.01449 -3.09254 D224 -0.00066 0.00000 0.00057 -0.00113 -0.00056 -0.00122 D225 3.14094 0.00000 0.00057 -0.00114 -0.00057 3.14037 D226 0.03456 0.00072 0.00022 0.01426 0.01448 0.04904 D227 -0.00066 0.00000 0.00057 -0.00114 -0.00057 -0.00122 D228 -3.10704 0.00072 0.00022 0.01426 0.01449 -3.09255 D229 3.12058 -0.00025 0.00096 -0.00715 -0.00618 3.11440 D230 -0.01035 -0.00013 0.00131 -0.00613 -0.00481 -0.01516 D231 0.01800 0.00054 0.00060 0.00987 0.01046 0.02846 D232 -3.11293 0.00065 0.00095 0.01089 0.01183 -3.10110 D233 -3.12670 0.00005 0.00012 0.00092 0.00104 -3.12566 D234 0.00167 -0.00001 -0.00145 0.00289 0.00144 0.00311 D235 -0.01683 -0.00059 0.00042 -0.01292 -0.01249 -0.02932 D236 3.11154 -0.00064 -0.00115 -0.01095 -0.01209 3.09944 D237 -0.00622 -0.00016 -0.00109 -0.00103 -0.00211 -0.00833 D238 3.13833 -0.00010 0.00037 -0.00271 -0.00234 3.13599 D239 3.12483 -0.00027 -0.00143 -0.00203 -0.00346 3.12137 D240 -0.01381 -0.00020 0.00002 -0.00371 -0.00368 -0.01749 D241 -0.00692 -0.00019 0.00056 -0.00488 -0.00432 -0.01124 D242 3.14099 0.00002 0.00062 -0.00078 -0.00016 3.14083 D243 3.13171 -0.00025 -0.00090 -0.00320 -0.00409 3.12761 D244 -0.00357 -0.00004 -0.00084 0.00090 0.00006 -0.00351 D245 0.00826 0.00014 0.00048 0.00189 0.00237 0.01063 D246 -3.12915 0.00026 0.00010 0.00513 0.00523 -3.12392 D247 -3.13967 -0.00007 0.00042 -0.00222 -0.00179 -3.14146 D248 0.00611 0.00005 0.00004 0.00102 0.00106 0.00717 D249 0.00332 0.00024 -0.00096 0.00677 0.00581 0.00913 D250 -3.12097 0.00030 0.00110 0.00419 0.00529 -3.11568 D251 3.14074 0.00011 -0.00058 0.00355 0.00297 -3.13948 D252 0.01645 0.00018 0.00148 0.00096 0.00244 0.01889 D253 -0.00204 0.00001 0.00178 -0.00354 -0.00176 -0.00380 D254 3.12384 -0.00005 -0.00010 -0.00118 -0.00128 3.12256 D255 3.12384 -0.00005 -0.00010 -0.00118 -0.00128 3.12255 D256 -0.03347 -0.00011 -0.00198 0.00117 -0.00080 -0.03427 D257 0.00167 -0.00001 -0.00145 0.00289 0.00144 0.00311 D258 3.11154 -0.00064 -0.00115 -0.01094 -0.01209 3.09945 D259 -3.12670 0.00005 0.00012 0.00092 0.00104 -3.12566 D260 -0.01683 -0.00059 0.00042 -0.01291 -0.01249 -0.02932 D261 -3.12097 0.00030 0.00110 0.00418 0.00529 -3.11568 D262 0.01645 0.00018 0.00148 0.00096 0.00244 0.01889 D263 0.00332 0.00024 -0.00096 0.00677 0.00581 0.00913 D264 3.14074 0.00011 -0.00058 0.00355 0.00297 -3.13948 D265 3.12058 -0.00025 0.00096 -0.00715 -0.00619 3.11440 D266 -0.01035 -0.00013 0.00131 -0.00613 -0.00482 -0.01517 D267 0.01800 0.00054 0.00060 0.00986 0.01045 0.02846 D268 -3.11293 0.00065 0.00095 0.01088 0.01182 -3.10111 D269 -0.00622 -0.00016 -0.00109 -0.00103 -0.00211 -0.00833 D270 3.13833 -0.00010 0.00037 -0.00271 -0.00234 3.13599 D271 3.12483 -0.00027 -0.00143 -0.00202 -0.00346 3.12138 D272 -0.01381 -0.00020 0.00002 -0.00370 -0.00368 -0.01749 D273 -0.00692 -0.00019 0.00056 -0.00488 -0.00432 -0.01123 D274 3.14099 0.00002 0.00062 -0.00078 -0.00016 3.14083 D275 3.13171 -0.00025 -0.00090 -0.00319 -0.00409 3.12762 D276 -0.00357 -0.00004 -0.00084 0.00090 0.00006 -0.00351 D277 0.00826 0.00014 0.00048 0.00189 0.00237 0.01063 D278 -3.12915 0.00026 0.00010 0.00513 0.00523 -3.12393 D279 -3.13967 -0.00007 0.00042 -0.00222 -0.00179 -3.14146 D280 0.00611 0.00005 0.00004 0.00102 0.00106 0.00717 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.696277 0.001800 NO RMS Displacement 0.102315 0.001200 NO Predicted change in Energy=-9.284637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684721 -0.000001 0.000008 2 6 0 -0.034877 1.204478 -0.185133 3 6 0 -1.441934 1.184193 -0.201566 4 6 0 -2.153843 0.000008 0.000036 5 6 0 -1.441938 -1.184181 0.201632 6 6 0 -0.034880 -1.204475 0.185170 7 7 0 0.606013 -2.441624 0.410169 8 6 0 0.539922 -3.562765 -0.437513 9 6 0 -0.063543 -3.696573 -1.684525 10 6 0 0.052236 -4.922112 -2.330252 11 6 0 0.755861 -5.987859 -1.752658 12 6 0 1.353795 -5.847747 -0.507588 13 6 0 1.244005 -4.628148 0.163478 14 6 0 1.706722 -4.160190 1.451457 15 6 0 1.271412 -2.823594 1.588938 16 6 0 1.467248 -2.109390 2.766734 17 6 0 2.155366 -2.738834 3.797666 18 6 0 2.627463 -4.051473 3.664711 19 6 0 2.399621 -4.770297 2.499029 20 1 0 2.740288 -5.795335 2.408360 21 1 0 3.159333 -4.513918 4.487844 22 1 0 2.325368 -2.201649 4.723482 23 1 0 1.094482 -1.102360 2.887906 24 1 0 1.893510 -6.673755 -0.058751 25 1 0 0.828340 -6.930120 -2.282847 26 1 0 -0.411904 -5.052032 -3.300981 27 1 0 -0.605850 -2.879896 -2.144009 28 6 0 -2.167966 -2.378482 0.504533 29 7 0 -2.759665 -3.330339 0.772196 30 7 0 -3.563966 0.000009 0.000029 31 6 0 -4.382067 0.407459 1.062920 32 6 0 -4.020637 0.870931 2.323840 33 6 0 -5.045574 1.200773 3.203517 34 6 0 -6.392545 1.066498 2.837784 35 6 0 -6.743263 0.595068 1.579309 36 6 0 -5.732558 0.259176 0.675975 37 6 0 -5.732547 -0.259155 -0.675955 38 6 0 -4.382050 -0.407440 -1.062877 39 6 0 -4.020600 -0.870910 -2.323792 40 6 0 -5.045522 -1.200749 -3.203486 41 6 0 -6.392499 -1.066473 -2.837776 42 6 0 -6.743237 -0.595043 -1.579307 43 1 0 -7.785666 -0.487652 -1.302186 44 1 0 -7.166794 -1.331997 -3.547822 45 1 0 -4.794967 -1.566736 -4.192447 46 1 0 -2.982362 -0.971528 -2.614461 47 1 0 -7.785687 0.487679 1.302171 48 1 0 -7.166852 1.332025 3.547816 49 1 0 -4.795036 1.566761 4.192481 50 1 0 -2.982404 0.971548 2.614527 51 6 0 -2.167960 2.378498 -0.504458 52 7 0 -2.759427 3.330472 -0.772218 53 7 0 0.606020 2.441620 -0.410158 54 6 0 1.271371 2.823582 -1.588956 55 6 0 1.467140 2.109378 -2.766762 56 6 0 2.155222 2.738812 -3.797724 57 6 0 2.627346 4.051443 -3.664788 58 6 0 2.399567 4.770270 -2.499095 59 6 0 1.706706 4.160172 -1.451494 60 6 0 1.244049 4.628136 -0.163495 61 6 0 0.539976 3.562763 0.437525 62 6 0 -0.063435 3.696579 1.684563 63 6 0 0.052387 4.922117 2.330285 64 6 0 0.756002 5.987854 1.752661 65 6 0 1.353882 5.847735 0.507567 66 1 0 1.893589 6.673735 0.058707 67 1 0 0.828515 6.930114 2.282847 68 1 0 -0.411711 5.052043 3.301033 69 1 0 -0.605733 2.879908 2.144069 70 1 0 2.740253 5.795302 -2.408441 71 1 0 3.159187 4.513881 -4.487944 72 1 0 2.325172 2.201626 -4.723550 73 1 0 1.094350 1.102354 -2.887920 74 7 0 2.100091 -0.000005 -0.000002 75 6 0 2.928334 -0.546017 -0.998509 76 6 0 2.586973 -1.146506 -2.206015 77 6 0 3.617097 -1.576979 -3.033837 78 6 0 4.961054 -1.406212 -2.675705 79 6 0 5.297690 -0.785516 -1.480777 80 6 0 4.277709 -0.345216 -0.634679 81 6 0 4.277718 0.345181 0.634659 82 6 0 2.928348 0.546000 0.998497 83 6 0 2.587001 1.146498 2.206002 84 6 0 3.617135 1.576959 3.033817 85 6 0 4.961088 1.406172 2.675679 86 6 0 5.297709 0.785469 1.480750 87 1 0 6.336851 0.637724 1.209409 88 1 0 5.741229 1.753470 3.342840 89 1 0 3.371313 2.051971 3.976434 90 1 0 1.556022 1.269155 2.505829 91 1 0 6.336835 -0.637785 -1.209442 92 1 0 5.741187 -1.753520 -3.342871 93 1 0 3.371263 -2.051985 -3.976454 94 1 0 1.555992 -1.269146 -2.505840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0527500 0.0436243 0.0332900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8715.9975346731 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8715.9792649895 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.31D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.48D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999921 -0.012602 -0.000001 -0.000002 Ang= -1.44 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6262. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 6509 842. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 5970 5933. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49630401 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.46 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001647747 0.000000072 -0.000000582 2 6 -0.000140761 -0.001576124 0.001292383 3 6 0.000389819 -0.000368692 0.000045236 4 6 0.000479786 -0.000000703 -0.000000104 5 6 0.000381202 0.000363747 -0.000048245 6 6 -0.000140589 0.001577658 -0.001291906 7 7 -0.000290319 0.000259319 -0.000561198 8 6 -0.001997120 0.000683497 0.001654693 9 6 -0.000940466 0.000795047 0.000420008 10 6 -0.000038286 -0.000011527 0.000020505 11 6 0.000157672 0.000004101 -0.000015138 12 6 0.000131272 -0.000136760 -0.000159044 13 6 0.000327816 -0.000107436 0.000039228 14 6 0.000365519 0.000258230 -0.000384923 15 6 -0.001597380 0.000534579 0.000227897 16 6 -0.000015304 -0.000269545 0.000727081 17 6 -0.000092832 -0.000184889 0.000018692 18 6 0.000107692 -0.000039486 -0.000247609 19 6 0.000347349 -0.000285819 0.000035040 20 1 -0.000011630 0.000126909 0.000103896 21 1 -0.000070151 0.000089456 0.000149981 22 1 0.000144255 -0.000008321 0.000094815 23 1 -0.000036783 -0.000035310 0.000345062 24 1 0.000015189 0.000131827 0.000078748 25 1 -0.000034942 0.000135725 -0.000005308 26 1 0.000026742 0.000006377 -0.000125244 27 1 -0.000293061 -0.000136546 0.000088380 28 6 0.001238511 -0.001586343 -0.001072156 29 7 -0.000859364 0.001722738 0.000545833 30 7 0.000726629 0.000000853 0.000000020 31 6 -0.000066706 0.000027260 0.000004745 32 6 0.000190169 0.000044242 -0.000026901 33 6 0.000013732 -0.000047179 -0.000033517 34 6 -0.000041665 0.000056694 0.000018920 35 6 0.000006136 0.000060890 0.000008196 36 6 -0.000059382 -0.000298552 -0.000182030 37 6 -0.000059440 0.000298543 0.000182005 38 6 -0.000066728 -0.000027219 -0.000004837 39 6 0.000190280 -0.000044199 0.000026909 40 6 0.000013695 0.000047180 0.000033507 41 6 -0.000041638 -0.000056671 -0.000018964 42 6 0.000006170 -0.000060869 -0.000008160 43 1 -0.000101845 -0.000000009 0.000039777 44 1 -0.000082697 0.000046302 -0.000066505 45 1 0.000033446 0.000052151 -0.000115681 46 1 0.000121391 -0.000018279 -0.000006034 47 1 -0.000101853 -0.000000014 -0.000039790 48 1 -0.000082704 -0.000046310 0.000066490 49 1 0.000033439 -0.000052150 0.000115673 50 1 0.000121390 0.000018288 0.000006068 51 6 0.001224024 0.001592972 0.001079567 52 7 -0.000851339 -0.001726519 -0.000549839 53 7 -0.000290877 -0.000258738 0.000560588 54 6 -0.001597157 -0.000534758 -0.000227988 55 6 -0.000015563 0.000269331 -0.000727075 56 6 -0.000092892 0.000184907 -0.000018644 57 6 0.000107739 0.000039489 0.000247667 58 6 0.000347456 0.000285828 -0.000035077 59 6 0.000365533 -0.000258098 0.000384939 60 6 0.000327945 0.000107319 -0.000039276 61 6 -0.001997540 -0.000684013 -0.001654976 62 6 -0.000940764 -0.000794874 -0.000419789 63 6 -0.000038280 0.000011380 -0.000020454 64 6 0.000157616 -0.000004033 0.000015194 65 6 0.000131226 0.000136800 0.000159020 66 1 0.000015189 -0.000131808 -0.000078759 67 1 -0.000034933 -0.000135710 0.000005316 68 1 0.000026752 -0.000006355 0.000125232 69 1 -0.000292970 0.000136714 -0.000088194 70 1 -0.000011643 -0.000126902 -0.000103876 71 1 -0.000070170 -0.000089466 -0.000149977 72 1 0.000144264 0.000008358 -0.000094797 73 1 -0.000037051 0.000034943 -0.000344800 74 7 -0.001020376 0.000000294 0.000000486 75 6 0.000531289 0.000870613 0.000461926 76 6 0.000497293 -0.000789322 -0.000279814 77 6 0.000153157 -0.000293625 -0.000228772 78 6 -0.000121846 0.000203057 0.000069282 79 6 -0.000129558 0.000068238 0.000104036 80 6 0.000148611 -0.000306024 -0.000303427 81 6 0.000148615 0.000306064 0.000303454 82 6 0.000531202 -0.000870633 -0.000462052 83 6 0.000496890 0.000789421 0.000279536 84 6 0.000153189 0.000293609 0.000228799 85 6 -0.000121828 -0.000203054 -0.000069237 86 6 -0.000129521 -0.000068202 -0.000104044 87 1 0.000178039 0.000014369 0.000010321 88 1 0.000082500 -0.000007154 0.000087788 89 1 0.000000298 -0.000048970 0.000035631 90 1 0.000905578 0.000794630 0.000405804 91 1 0.000178045 -0.000014359 -0.000010317 92 1 0.000082511 0.000007148 -0.000087787 93 1 0.000000314 0.000048987 -0.000035626 94 1 0.000905627 -0.000794590 -0.000405906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997540 RMS 0.000495415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270277 RMS 0.000893623 Search for a local minimum. Step number 3 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.88D-04 DEPred=-9.28D-04 R=-3.10D-01 Trust test=-3.10D-01 RLast= 2.07D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.01283 0.01549 0.01567 0.01585 0.01635 Eigenvalues --- 0.01637 0.01637 0.01743 0.01746 0.01762 Eigenvalues --- 0.01763 0.01764 0.01769 0.01771 0.01803 Eigenvalues --- 0.01830 0.01851 0.01890 0.01891 0.01896 Eigenvalues --- 0.01897 0.01901 0.01912 0.01920 0.01929 Eigenvalues --- 0.01930 0.01933 0.01938 0.01948 0.01950 Eigenvalues --- 0.01973 0.01975 0.01979 0.01982 0.01984 Eigenvalues --- 0.01993 0.02052 0.02057 0.02093 0.02117 Eigenvalues --- 0.02122 0.02122 0.02124 0.02124 0.02126 Eigenvalues --- 0.02127 0.02128 0.02142 0.02153 0.02153 Eigenvalues --- 0.02156 0.02156 0.02156 0.02157 0.02157 Eigenvalues --- 0.02158 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02163 0.02163 0.02177 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02197 Eigenvalues --- 0.02199 0.02199 0.02205 0.02206 0.02206 Eigenvalues --- 0.02208 0.02210 0.02211 0.02212 0.02212 Eigenvalues --- 0.02217 0.02217 0.02217 0.02217 0.02221 Eigenvalues --- 0.02223 0.02227 0.02648 0.05000 0.05000 Eigenvalues --- 0.05000 0.05023 0.09018 0.15656 0.15997 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16033 Eigenvalues --- 0.21966 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22564 0.22588 Eigenvalues --- 0.22593 0.22593 0.22595 0.22597 0.22600 Eigenvalues --- 0.22628 0.23826 0.24433 0.24466 0.24469 Eigenvalues --- 0.24493 0.24522 0.24536 0.24538 0.24614 Eigenvalues --- 0.24640 0.24904 0.24907 0.24951 0.24963 Eigenvalues --- 0.24970 0.24972 0.24974 0.24980 0.24982 Eigenvalues --- 0.24989 0.24993 0.24994 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28120 0.31941 Eigenvalues --- 0.35494 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35606 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35694 Eigenvalues --- 0.35696 0.35753 0.35770 0.35783 0.35804 Eigenvalues --- 0.35902 0.35975 0.36435 0.36483 0.36515 Eigenvalues --- 0.36557 0.36568 0.36589 0.36857 0.36930 Eigenvalues --- 0.40323 0.40457 0.40458 0.40481 0.40880 Eigenvalues --- 0.40887 0.41030 0.41998 0.42567 0.42674 Eigenvalues --- 0.42711 0.42765 0.42806 0.42814 0.42819 Eigenvalues --- 0.42825 0.43105 0.43122 0.43213 0.43388 Eigenvalues --- 0.43600 0.43669 0.43693 0.43738 0.43874 Eigenvalues --- 0.43879 0.43991 0.44215 0.44301 0.44588 Eigenvalues --- 0.44631 0.44634 0.44641 0.44658 0.44734 Eigenvalues --- 0.44774 0.44941 0.44992 0.45649 0.46293 Eigenvalues --- 0.46301 0.46305 0.46307 0.46337 0.46338 Eigenvalues --- 0.46338 0.46378 0.46992 0.46998 0.47010 Eigenvalues --- 0.47035 0.47039 0.47040 0.47077 0.47080 Eigenvalues --- 0.47378 0.47387 0.47400 0.47425 0.47429 Eigenvalues --- 0.47466 0.47481 0.47497 0.49212 1.32318 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.96716950D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31557 0.26472 0.41971 Iteration 1 RMS(Cart)= 0.05618539 RMS(Int)= 0.00040879 Iteration 2 RMS(Cart)= 0.00118441 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67439 -0.00575 -0.00666 0.00000 -0.00666 2.66773 R2 2.67439 -0.00575 -0.00666 0.00000 -0.00666 2.66773 R3 2.67466 -0.00347 -0.00136 0.00000 -0.00136 2.67331 R4 2.65941 0.00140 0.00035 0.00000 0.00035 2.65976 R5 2.66706 -0.00033 -0.00056 0.00000 -0.00056 2.66651 R6 2.63869 0.00136 0.00218 0.00000 0.00218 2.64087 R7 2.70252 0.00021 0.00057 0.00000 0.00057 2.70309 R8 2.63869 0.00137 0.00218 0.00000 0.00218 2.64087 R9 2.66475 0.00075 -0.00089 0.00000 -0.00089 2.66386 R10 2.65941 0.00140 0.00035 0.00000 0.00035 2.65976 R11 2.70252 0.00021 0.00057 0.00000 0.00057 2.70309 R12 2.66706 -0.00033 -0.00056 0.00000 -0.00056 2.66651 R13 2.65901 -0.00031 -0.00037 0.00000 -0.00037 2.65864 R14 2.65784 -0.00058 -0.00351 0.00000 -0.00350 2.65434 R15 2.63012 -0.00028 -0.00080 0.00000 -0.00080 2.62933 R16 2.66710 -0.00021 -0.00018 0.00000 -0.00018 2.66692 R17 2.62686 -0.00010 -0.00046 0.00000 -0.00046 2.62641 R18 2.04596 -0.00021 -0.00079 0.00000 -0.00079 2.04517 R19 2.64866 -0.00007 -0.00012 0.00000 -0.00013 2.64854 R20 2.04808 -0.00011 -0.00035 0.00000 -0.00035 2.04773 R21 2.62349 -0.00001 -0.00006 0.00000 -0.00006 2.62343 R22 2.04772 -0.00012 -0.00039 0.00000 -0.00039 2.04733 R23 2.63873 -0.00014 -0.00002 0.00000 -0.00002 2.63871 R24 2.04844 -0.00014 -0.00055 0.00000 -0.00055 2.04789 R25 2.73324 0.00016 0.00094 0.00000 0.00093 2.73417 R26 2.66906 -0.00030 -0.00136 0.00000 -0.00135 2.66770 R27 2.63869 -0.00018 -0.00030 0.00000 -0.00029 2.63839 R28 2.62913 -0.00119 -0.00190 0.00000 -0.00189 2.62723 R29 2.62701 -0.00000 -0.00029 0.00000 -0.00030 2.62671 R30 2.04208 -0.00007 0.00101 0.00000 0.00101 2.04309 R31 2.64803 -0.00001 0.00031 0.00000 0.00030 2.64833 R32 2.04807 -0.00010 -0.00039 0.00000 -0.00039 2.04768 R33 2.62355 0.00009 0.00048 0.00000 0.00047 2.62402 R34 2.04779 -0.00011 -0.00042 0.00000 -0.00042 2.04737 R35 2.04839 -0.00012 -0.00050 0.00000 -0.00050 2.04789 R36 2.17752 -0.00199 -0.00237 0.00000 -0.00237 2.17515 R37 2.64902 0.00008 0.00063 0.00000 0.00063 2.64965 R38 2.64902 0.00008 0.00063 0.00000 0.00063 2.64965 R39 2.62893 -0.00004 -0.00045 0.00000 -0.00045 2.62848 R40 2.66949 -0.00011 -0.00091 0.00000 -0.00091 2.66858 R41 2.62741 -0.00014 -0.00040 0.00000 -0.00040 2.62701 R42 2.04628 -0.00012 -0.00035 0.00000 -0.00035 2.04593 R43 2.64974 -0.00020 -0.00035 0.00000 -0.00035 2.64939 R44 2.04821 -0.00013 -0.00050 0.00000 -0.00050 2.04772 R45 2.62462 -0.00016 -0.00026 0.00000 -0.00026 2.62436 R46 2.04772 -0.00011 -0.00039 0.00000 -0.00039 2.04732 R47 2.63910 -0.00008 -0.00027 0.00000 -0.00027 2.63883 R48 2.04840 -0.00011 -0.00044 0.00000 -0.00044 2.04797 R49 2.73611 -0.00012 0.00018 0.00000 0.00018 2.73629 R50 2.66949 -0.00011 -0.00091 0.00000 -0.00091 2.66858 R51 2.63910 -0.00008 -0.00027 0.00000 -0.00027 2.63883 R52 2.62893 -0.00004 -0.00045 0.00000 -0.00045 2.62848 R53 2.62741 -0.00014 -0.00040 0.00000 -0.00040 2.62701 R54 2.04628 -0.00012 -0.00035 0.00000 -0.00035 2.04593 R55 2.64974 -0.00020 -0.00035 0.00000 -0.00035 2.64939 R56 2.04821 -0.00013 -0.00050 0.00000 -0.00050 2.04772 R57 2.62462 -0.00016 -0.00026 0.00000 -0.00026 2.62436 R58 2.04772 -0.00011 -0.00039 0.00000 -0.00039 2.04732 R59 2.04840 -0.00011 -0.00044 0.00000 -0.00044 2.04797 R60 2.17752 -0.00199 -0.00237 0.00000 -0.00237 2.17515 R61 2.65784 -0.00058 -0.00351 0.00000 -0.00350 2.65434 R62 2.65901 -0.00031 -0.00037 0.00000 -0.00037 2.65864 R63 2.62913 -0.00118 -0.00190 0.00000 -0.00189 2.62723 R64 2.66906 -0.00030 -0.00136 0.00000 -0.00135 2.66770 R65 2.62701 -0.00000 -0.00029 0.00000 -0.00030 2.62671 R66 2.04208 -0.00007 0.00101 0.00000 0.00101 2.04309 R67 2.64803 -0.00001 0.00031 0.00000 0.00030 2.64833 R68 2.04807 -0.00010 -0.00039 0.00000 -0.00039 2.04768 R69 2.62355 0.00009 0.00048 0.00000 0.00047 2.62402 R70 2.04779 -0.00011 -0.00042 0.00000 -0.00042 2.04737 R71 2.63869 -0.00018 -0.00030 0.00000 -0.00029 2.63839 R72 2.04839 -0.00012 -0.00050 0.00000 -0.00050 2.04789 R73 2.73324 0.00016 0.00094 0.00000 0.00093 2.73417 R74 2.66710 -0.00021 -0.00018 0.00000 -0.00018 2.66692 R75 2.63873 -0.00014 -0.00002 0.00000 -0.00002 2.63871 R76 2.63013 -0.00028 -0.00080 0.00000 -0.00080 2.62933 R77 2.62686 -0.00010 -0.00046 0.00000 -0.00046 2.62641 R78 2.04596 -0.00021 -0.00079 0.00000 -0.00079 2.04517 R79 2.64867 -0.00007 -0.00012 0.00000 -0.00013 2.64854 R80 2.04808 -0.00011 -0.00035 0.00000 -0.00035 2.04773 R81 2.62349 -0.00001 -0.00006 0.00000 -0.00006 2.62343 R82 2.04772 -0.00012 -0.00039 0.00000 -0.00039 2.04733 R83 2.04844 -0.00014 -0.00055 0.00000 -0.00055 2.04789 R84 2.65984 -0.00221 -0.00161 0.00000 -0.00161 2.65823 R85 2.65984 -0.00221 -0.00161 0.00000 -0.00161 2.65823 R86 2.62881 -0.00005 -0.00071 0.00000 -0.00071 2.62811 R87 2.66813 -0.00032 -0.00065 0.00000 -0.00065 2.66749 R88 2.62648 -0.00013 -0.00048 0.00000 -0.00048 2.62600 R89 2.04218 0.00085 0.00016 0.00000 0.00016 2.04234 R90 2.64807 0.00051 0.00015 0.00000 0.00015 2.64822 R91 2.04806 -0.00005 -0.00019 0.00000 -0.00019 2.04787 R92 2.62287 0.00034 -0.00004 0.00000 -0.00004 2.62283 R93 2.04784 -0.00011 -0.00041 0.00000 -0.00041 2.04743 R94 2.63893 -0.00010 -0.00011 0.00000 -0.00011 2.63882 R95 2.04865 -0.00017 -0.00067 0.00000 -0.00067 2.04798 R96 2.73055 0.00100 0.00056 0.00000 0.00056 2.73111 R97 2.66813 -0.00032 -0.00065 0.00000 -0.00065 2.66749 R98 2.63893 -0.00010 -0.00011 0.00000 -0.00011 2.63882 R99 2.62881 -0.00005 -0.00071 0.00000 -0.00071 2.62811 R100 2.62648 -0.00013 -0.00048 0.00000 -0.00048 2.62600 R101 2.04218 0.00085 0.00016 0.00000 0.00016 2.04234 R102 2.64807 0.00051 0.00015 0.00000 0.00015 2.64822 R103 2.04806 -0.00005 -0.00019 0.00000 -0.00019 2.04787 R104 2.62287 0.00034 -0.00004 0.00000 -0.00004 2.62283 R105 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0.00973 D116 -3.12579 -0.00004 0.00374 0.00000 0.00374 -3.12205 D117 0.00483 -0.00002 0.00049 0.00000 0.00049 0.00532 D118 -3.13930 -0.00000 0.00046 0.00000 0.00046 -3.13884 D119 -3.13538 -0.00002 -0.00018 0.00000 -0.00018 -3.13556 D120 0.00367 -0.00000 -0.00021 0.00000 -0.00021 0.00346 D121 0.00195 0.00001 0.00055 0.00000 0.00055 0.00250 D122 3.14098 0.00001 -0.00037 0.00000 -0.00037 3.14061 D123 -3.13709 -0.00000 0.00058 0.00000 0.00058 -3.13651 D124 0.00194 -0.00001 -0.00034 0.00000 -0.00034 0.00160 D125 -0.00404 -0.00000 -0.00035 0.00000 -0.00035 -0.00439 D126 3.13589 0.00000 -0.00147 0.00000 -0.00147 3.13441 D127 3.14013 0.00001 0.00057 0.00000 0.00057 3.14070 D128 -0.00313 0.00001 -0.00055 0.00000 -0.00055 -0.00368 D129 -0.00066 -0.00001 -0.00087 0.00000 -0.00087 -0.00153 D130 3.13030 0.00005 -0.00319 0.00000 -0.00319 3.12711 D131 -3.14059 -0.00001 0.00025 0.00000 0.00025 -3.14034 D132 -0.00963 0.00005 -0.00206 0.00000 -0.00206 -0.01170 D133 -0.00009 0.00005 0.00230 0.00000 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-0.01064 3.11687 D170 -0.00617 -0.00049 -0.01574 0.00000 -0.01574 -0.02192 D171 0.04163 -0.00004 -0.00762 0.00000 -0.00762 0.03401 D172 -3.09205 0.00006 -0.01271 0.00000 -0.01272 -3.10477 D173 3.14084 0.00054 0.01258 0.00000 0.01257 -3.12977 D174 -0.04036 0.00075 0.01660 0.00000 0.01660 -0.02376 D175 -0.04611 0.00007 0.00993 0.00000 0.00993 -0.03617 D176 3.05587 0.00028 0.01395 0.00000 0.01397 3.06983 D177 -0.00952 -0.00002 0.00033 0.00000 0.00034 -0.00919 D178 3.13604 0.00005 0.00030 0.00000 0.00031 3.13635 D179 3.12424 -0.00012 0.00537 0.00000 0.00536 3.12961 D180 -0.01338 -0.00005 0.00534 0.00000 0.00534 -0.00804 D181 -0.01837 0.00005 0.00477 0.00000 0.00478 -0.01359 D182 -3.14031 -0.00007 -0.00181 0.00000 -0.00181 3.14107 D183 3.11923 -0.00002 0.00480 0.00000 0.00481 3.12404 D184 -0.00270 -0.00014 -0.00178 0.00000 -0.00178 -0.00449 D185 0.01421 -0.00002 -0.00248 0.00000 -0.00249 0.01172 D186 -3.11052 -0.00017 -0.00728 0.00000 -0.00729 -3.11781 D187 3.13609 0.00010 0.00411 0.00000 0.00411 3.14020 D188 0.01137 -0.00005 -0.00068 0.00000 -0.00069 0.01068 D189 0.01709 -0.00005 -0.00467 0.00000 -0.00468 0.01241 D190 -3.07250 -0.00033 -0.00987 0.00000 -0.00988 -3.08238 D191 -3.14136 0.00010 0.00012 0.00000 0.00012 -3.14124 D192 0.05225 -0.00017 -0.00507 0.00000 -0.00508 0.04716 D193 -0.00287 -0.00007 -0.00100 0.00000 -0.00102 -0.00389 D194 -3.12764 -0.00033 -0.00799 0.00000 -0.00800 -3.13564 D195 3.09139 0.00018 0.00371 0.00000 0.00370 3.09509 D196 -0.03337 -0.00007 -0.00328 0.00000 -0.00329 -0.03666 D197 0.04504 -0.00064 -0.01498 0.00000 -0.01498 0.03006 D198 -3.11722 -0.00065 -0.01063 0.00000 -0.01063 -3.12784 D199 -3.11065 -0.00042 -0.00912 0.00000 -0.00913 -3.11977 D200 0.01028 -0.00043 -0.00478 0.00000 -0.00477 0.00551 D201 3.11459 0.00046 0.00873 0.00000 0.00873 3.12332 D202 -0.02085 0.00028 0.00648 0.00000 0.00648 -0.01437 D203 -0.00851 0.00018 0.00105 0.00000 0.00105 -0.00746 D204 3.13924 -0.00000 -0.00120 0.00000 -0.00120 3.13804 D205 3.11254 0.00037 0.00999 0.00000 0.00999 3.12253 D206 -0.02832 0.00023 0.01403 0.00000 0.01404 -0.01429 D207 -0.00368 0.00038 0.00465 0.00000 0.00465 0.00097 D208 3.13865 0.00024 0.00869 0.00000 0.00869 -3.13585 D209 -0.00451 -0.00009 -0.00094 0.00000 -0.00094 -0.00545 D210 3.13811 -0.00015 0.00021 0.00000 0.00021 3.13832 D211 3.13636 0.00005 -0.00494 0.00000 -0.00494 3.13142 D212 -0.00421 -0.00001 -0.00379 0.00000 -0.00379 -0.00800 D213 0.00616 -0.00015 -0.00268 0.00000 -0.00268 0.00348 D214 -3.14043 0.00003 0.00133 0.00000 0.00133 -3.13910 D215 -3.13647 -0.00009 -0.00383 0.00000 -0.00383 -3.14030 D216 0.00013 0.00009 0.00017 0.00000 0.00017 0.00031 D217 0.00055 0.00010 0.00258 0.00000 0.00258 0.00312 D218 3.13597 0.00028 0.00483 0.00000 0.00483 3.14080 D219 -3.13603 -0.00008 -0.00144 0.00000 -0.00144 -3.13747 D220 -0.00061 0.00010 0.00082 0.00000 0.00082 0.00020 D221 0.04905 -0.00094 -0.00976 0.00000 -0.00976 0.03929 D222 3.14038 0.00004 0.00080 0.00000 0.00080 3.14118 D223 -3.09254 -0.00094 -0.00976 0.00000 -0.00976 -3.10230 D224 -0.00122 0.00004 0.00080 0.00000 0.00080 -0.00042 D225 3.14037 0.00004 0.00080 0.00000 0.00080 3.14117 D226 0.04904 -0.00094 -0.00975 0.00000 -0.00975 0.03929 D227 -0.00122 0.00004 0.00080 0.00000 0.00080 -0.00042 D228 -3.09255 -0.00094 -0.00975 0.00000 -0.00975 -3.10230 D229 3.11440 0.00046 0.00493 0.00000 0.00493 3.11933 D230 -0.01516 0.00010 0.00425 0.00000 0.00425 -0.01092 D231 0.02846 -0.00056 -0.00672 0.00000 -0.00672 0.02174 D232 -3.10110 -0.00091 -0.00741 0.00000 -0.00741 -3.10851 D233 -3.12566 -0.00011 -0.00062 0.00000 -0.00062 -3.12628 D234 0.00311 -0.00009 -0.00204 0.00000 -0.00204 0.00107 D235 -0.02932 0.00071 0.00885 0.00000 0.00885 -0.02047 D236 3.09944 0.00072 0.00744 0.00000 0.00744 3.10688 D237 -0.00833 0.00007 0.00066 0.00000 0.00066 -0.00767 D238 3.13599 0.00004 0.00187 0.00000 0.00187 3.13786 D239 3.12137 0.00042 0.00133 0.00000 0.00133 3.12270 D240 -0.01749 0.00038 0.00254 0.00000 0.00254 -0.01495 D241 -0.01124 0.00031 0.00337 0.00000 0.00337 -0.00787 D242 3.14083 -0.00000 0.00056 0.00000 0.00056 3.14139 D243 3.12761 0.00034 0.00215 0.00000 0.00215 3.12977 D244 -0.00351 0.00004 -0.00065 0.00000 -0.00065 -0.00416 D245 0.01063 -0.00016 -0.00128 0.00000 -0.00128 0.00936 D246 -3.12392 -0.00034 -0.00351 0.00000 -0.00351 -3.12743 D247 -3.14146 0.00015 0.00154 0.00000 0.00153 -3.13993 D248 0.00717 -0.00003 -0.00069 0.00000 -0.00069 0.00647 D249 0.00913 -0.00035 -0.00468 0.00000 -0.00468 0.00445 D250 -3.11568 -0.00035 -0.00282 0.00000 -0.00282 -3.11850 D251 -3.13948 -0.00017 -0.00245 0.00000 -0.00245 3.14125 D252 0.01889 -0.00017 -0.00059 0.00000 -0.00059 0.01830 D253 -0.00380 0.00011 0.00249 0.00000 0.00249 -0.00131 D254 3.12256 0.00011 0.00080 0.00000 0.00080 3.12336 D255 3.12255 0.00011 0.00080 0.00000 0.00080 3.12336 D256 -0.03427 0.00011 -0.00089 0.00000 -0.00089 -0.03516 D257 0.00311 -0.00009 -0.00204 0.00000 -0.00204 0.00107 D258 3.09945 0.00072 0.00744 0.00000 0.00744 3.10688 D259 -3.12566 -0.00011 -0.00063 0.00000 -0.00063 -3.12628 D260 -0.02932 0.00071 0.00885 0.00000 0.00885 -0.02047 D261 -3.11568 -0.00035 -0.00282 0.00000 -0.00282 -3.11850 D262 0.01889 -0.00017 -0.00059 0.00000 -0.00059 0.01830 D263 0.00913 -0.00035 -0.00468 0.00000 -0.00468 0.00445 D264 -3.13948 -0.00017 -0.00245 0.00000 -0.00245 3.14125 D265 3.11440 0.00046 0.00493 0.00000 0.00493 3.11933 D266 -0.01517 0.00010 0.00425 0.00000 0.00425 -0.01092 D267 0.02846 -0.00056 -0.00672 0.00000 -0.00672 0.02173 D268 -3.10111 -0.00091 -0.00741 0.00000 -0.00740 -3.10851 D269 -0.00833 0.00007 0.00066 0.00000 0.00066 -0.00767 D270 3.13599 0.00004 0.00187 0.00000 0.00187 3.13786 D271 3.12138 0.00042 0.00133 0.00000 0.00133 3.12270 D272 -0.01749 0.00038 0.00254 0.00000 0.00254 -0.01495 D273 -0.01123 0.00031 0.00336 0.00000 0.00337 -0.00787 D274 3.14083 -0.00000 0.00056 0.00000 0.00056 3.14139 D275 3.12762 0.00034 0.00215 0.00000 0.00215 3.12977 D276 -0.00351 0.00004 -0.00065 0.00000 -0.00065 -0.00416 D277 0.01063 -0.00016 -0.00128 0.00000 -0.00128 0.00936 D278 -3.12393 -0.00034 -0.00350 0.00000 -0.00351 -3.12743 D279 -3.14146 0.00015 0.00153 0.00000 0.00153 -3.13993 D280 0.00717 -0.00003 -0.00069 0.00000 -0.00069 0.00647 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.353062 0.001800 NO RMS Displacement 0.056411 0.001200 NO Predicted change in Energy=-9.737639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666353 0.000001 0.000013 2 6 0 -0.050051 1.198594 -0.207449 3 6 0 -1.457274 1.179529 -0.226820 4 6 0 -2.171595 0.000010 0.000026 5 6 0 -1.457279 -1.179511 0.226872 6 6 0 -0.050057 -1.198586 0.207484 7 7 0 0.602772 -2.426971 0.444044 8 6 0 0.557738 -3.556461 -0.393556 9 6 0 -0.032967 -3.709010 -1.644049 10 6 0 0.092995 -4.942616 -2.271735 11 6 0 0.795296 -5.997533 -1.673191 12 6 0 1.384316 -5.837348 -0.426331 13 6 0 1.264110 -4.609030 0.226792 14 6 0 1.723700 -4.117283 1.507559 15 6 0 1.285193 -2.780134 1.619851 16 6 0 1.489803 -2.036720 2.776710 17 6 0 2.183460 -2.641514 3.818417 18 6 0 2.651958 -3.958217 3.714369 19 6 0 2.420002 -4.703755 2.566110 20 1 0 2.763746 -5.729072 2.495641 21 1 0 3.189771 -4.400537 4.544377 22 1 0 2.360759 -2.082173 4.729385 23 1 0 1.121771 -1.024268 2.868336 24 1 0 1.926654 -6.653462 0.036519 25 1 0 0.876806 -6.946005 -2.190409 26 1 0 -0.360948 -5.087279 -3.244991 27 1 0 -0.569878 -2.899264 -2.120824 28 6 0 -2.178066 -2.368694 0.562127 29 7 0 -2.765503 -3.314231 0.854998 30 7 0 -3.581248 0.000011 0.000018 31 6 0 -4.399793 0.438789 1.050463 32 6 0 -4.039047 0.933963 2.299204 33 6 0 -5.063973 1.285171 3.170245 34 6 0 -6.410650 1.140383 2.808172 35 6 0 -6.760917 0.636138 1.562510 36 6 0 -5.749765 0.278186 0.668419 37 6 0 -5.749754 -0.278163 -0.668418 38 6 0 -4.399777 -0.438766 -1.050441 39 6 0 -4.039011 -0.933940 -2.299176 40 6 0 -5.063924 -1.285148 -3.170234 41 6 0 -6.410606 -1.140359 -2.808181 42 6 0 -6.760893 -0.636114 -1.562525 43 1 0 -7.802911 -0.519359 -1.288567 44 1 0 -7.184832 -1.422860 -3.511400 45 1 0 -4.813746 -1.676342 -4.149303 46 1 0 -3.000861 -1.042821 -2.586474 47 1 0 -7.802931 0.519383 1.288536 48 1 0 -7.184887 1.422884 3.511378 49 1 0 -4.813811 1.676366 4.149318 50 1 0 -3.000901 1.042844 2.586519 51 6 0 -2.178056 2.368716 -0.562071 52 7 0 -2.765415 3.314278 -0.855015 53 7 0 0.602784 2.426972 -0.444029 54 6 0 1.285183 2.780120 -1.619853 55 6 0 1.489758 2.036697 -2.776713 56 6 0 2.183398 2.641477 -3.818439 57 6 0 2.651913 3.958175 -3.714409 58 6 0 2.419991 4.703722 -2.566149 59 6 0 1.723707 4.117265 -1.507580 60 6 0 1.264149 4.609025 -0.226805 61 6 0 0.557780 3.556467 0.393564 62 6 0 -0.032897 3.709031 1.644069 63 6 0 0.093091 4.942639 2.271744 64 6 0 0.795390 5.997545 1.673178 65 6 0 1.384382 5.837346 0.426307 66 1 0 1.926719 6.653451 -0.036560 67 1 0 0.876922 6.946020 2.190388 68 1 0 -0.360829 5.087314 3.245009 69 1 0 -0.569806 2.899293 2.120860 70 1 0 2.763748 5.729036 -2.495695 71 1 0 3.189713 4.400484 -4.544432 72 1 0 2.360670 2.082129 -4.729408 73 1 0 1.121711 1.024249 -2.868325 74 7 0 2.081006 -0.000004 0.000004 75 6 0 2.907986 -0.611054 -0.959923 76 6 0 2.565272 -1.299027 -2.118968 77 6 0 3.594759 -1.786517 -2.914931 78 6 0 4.939021 -1.587415 -2.572620 79 6 0 5.276664 -0.884116 -1.424687 80 6 0 4.257091 -0.387582 -0.609901 81 6 0 4.257101 0.387556 0.609886 82 6 0 2.908001 0.611040 0.959921 83 6 0 2.565305 1.299017 2.118968 84 6 0 3.594804 1.786498 2.914921 85 6 0 4.939061 1.587383 2.572598 86 6 0 5.276686 0.884080 1.424662 87 1 0 6.315641 0.717729 1.165046 88 1 0 5.718325 1.980473 3.214551 89 1 0 3.348471 2.328389 3.820485 90 1 0 1.533733 1.445912 2.405894 91 1 0 6.315623 -0.717774 -1.165081 92 1 0 5.718275 -1.980512 -3.214581 93 1 0 3.348413 -2.328405 -3.820493 94 1 0 1.533697 -1.445911 -2.405885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530831 0.0437115 0.0332539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8728.3371283650 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8728.3189913798 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.54D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999943 0.010681 0.000001 -0.000000 Ang= 1.22 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163127628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 5328 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6255. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-13 for 4639 4602. Error on total polarization charges = 0.09870 SCF Done: E(RB3LYP) = -2482.49729962 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430697 0.000000105 -0.000000002 2 6 -0.000070108 -0.000158946 0.000465219 3 6 0.000288470 0.000068757 0.000341231 4 6 -0.000756720 -0.000000107 0.000000007 5 6 0.000285709 -0.000070188 -0.000343216 6 6 -0.000069938 0.000159596 -0.000465161 7 7 -0.000364035 0.000332876 0.000208837 8 6 -0.000394847 0.000241822 0.000325530 9 6 -0.000335428 0.000189985 0.000241035 10 6 -0.000056312 -0.000021369 -0.000000430 11 6 0.000031513 0.000001093 0.000012716 12 6 0.000123561 -0.000001195 -0.000062188 13 6 -0.000028553 -0.000076553 -0.000087968 14 6 0.000284387 -0.000080185 -0.000051106 15 6 -0.000422949 0.000158443 -0.000169147 16 6 -0.000084470 0.000056985 0.000381993 17 6 -0.000040521 -0.000084392 -0.000001167 18 6 -0.000022348 -0.000000632 -0.000026742 19 6 0.000056175 0.000038555 0.000029179 20 1 -0.000028242 -0.000048620 0.000014405 21 1 -0.000022899 -0.000027565 -0.000015369 22 1 0.000036308 0.000051228 -0.000012476 23 1 0.000174998 -0.000041832 0.000376914 24 1 -0.000044837 -0.000033026 -0.000012648 25 1 -0.000021422 -0.000028759 0.000008374 26 1 0.000043124 -0.000007966 0.000014574 27 1 0.000140781 -0.000072221 0.000021025 28 6 -0.000225888 0.000946861 0.000259575 29 7 0.000542012 -0.000752246 -0.000236059 30 7 0.000726538 0.000000352 -0.000000236 31 6 -0.000243295 -0.000451321 -0.000079919 32 6 -0.000034800 0.000121630 0.000088166 33 6 0.000033814 -0.000000381 0.000017814 34 6 0.000002789 0.000027977 -0.000009026 35 6 -0.000078149 0.000093124 -0.000005326 36 6 0.000172997 -0.000348169 0.000088346 37 6 0.000172941 0.000348179 -0.000088376 38 6 -0.000243343 0.000451357 0.000079892 39 6 -0.000034779 -0.000121609 -0.000088146 40 6 0.000033802 0.000000385 -0.000017821 41 6 0.000002802 -0.000027964 0.000009011 42 6 -0.000078150 -0.000093126 0.000005345 43 1 0.000045833 0.000002513 0.000005633 44 1 0.000034944 -0.000002656 0.000010393 45 1 -0.000015950 -0.000014748 0.000041323 46 1 -0.000001260 0.000007249 0.000068232 47 1 0.000045831 -0.000002515 -0.000005638 48 1 0.000034945 0.000002653 -0.000010398 49 1 -0.000015950 0.000014748 -0.000041325 50 1 -0.000001296 -0.000007232 -0.000068243 51 6 -0.000230465 -0.000945718 -0.000254362 52 7 0.000544375 0.000751678 0.000233315 53 7 -0.000364186 -0.000332652 -0.000209300 54 6 -0.000422886 -0.000158527 0.000169168 55 6 -0.000084512 -0.000057082 -0.000381980 56 6 -0.000040528 0.000084381 0.000001181 57 6 -0.000022337 0.000000638 0.000026751 58 6 0.000056205 -0.000038554 -0.000029161 59 6 0.000284381 0.000080229 0.000051091 60 6 -0.000028530 0.000076556 0.000087969 61 6 -0.000394898 -0.000241985 -0.000325678 62 6 -0.000335398 -0.000189923 -0.000240984 63 6 -0.000056299 0.000021346 0.000000442 64 6 0.000031501 -0.000001076 -0.000012708 65 6 0.000123564 0.000001184 0.000062176 66 1 -0.000044840 0.000033022 0.000012648 67 1 -0.000021428 0.000028764 -0.000008371 68 1 0.000043122 0.000007967 -0.000014580 69 1 0.000140869 0.000072226 -0.000020966 70 1 -0.000028241 0.000048615 -0.000014406 71 1 -0.000022905 0.000027561 0.000015370 72 1 0.000036315 -0.000051215 0.000012478 73 1 0.000175305 0.000041566 -0.000376874 74 7 0.000158332 0.000000091 0.000000131 75 6 0.000034382 0.000018390 0.000068189 76 6 0.000466118 0.000155778 0.000153139 77 6 -0.000063202 -0.000028181 0.000014662 78 6 0.000028478 0.000015009 0.000036767 79 6 0.000090347 0.000006720 0.000015592 80 6 -0.000080169 0.000105071 -0.000074841 81 6 -0.000080164 -0.000105057 0.000074852 82 6 0.000034400 -0.000018420 -0.000068227 83 6 0.000466001 -0.000155759 -0.000153064 84 6 -0.000063212 0.000028157 -0.000014665 85 6 0.000028482 -0.000014999 -0.000036764 86 6 0.000090272 -0.000006712 -0.000015578 87 1 -0.000061473 -0.000010399 0.000011552 88 1 -0.000044905 0.000003774 -0.000003066 89 1 0.000011397 0.000015399 -0.000012780 90 1 0.000297266 0.000349816 0.000243203 91 1 -0.000061472 0.000010395 -0.000011550 92 1 -0.000044902 -0.000003781 0.000003069 93 1 0.000011399 -0.000015397 0.000012779 94 1 0.000297352 -0.000349847 -0.000243257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946861 RMS 0.000200429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017727 RMS 0.000278705 Search for a local minimum. Step number 4 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.96D-04 DEPred=-9.74D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.2613D-01 4.6908D-01 Trust test= 1.02D+00 RLast= 1.56D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Eigenvalues --- 0.01153 0.01549 0.01568 0.01585 0.01628 Eigenvalues --- 0.01629 0.01635 0.01746 0.01749 0.01760 Eigenvalues --- 0.01761 0.01762 0.01769 0.01770 0.01802 Eigenvalues --- 0.01830 0.01850 0.01889 0.01891 0.01895 Eigenvalues --- 0.01897 0.01897 0.01915 0.01916 0.01929 Eigenvalues --- 0.01930 0.01935 0.01938 0.01948 0.01948 Eigenvalues --- 0.01971 0.01976 0.01980 0.01982 0.01983 Eigenvalues --- 0.01993 0.02054 0.02056 0.02093 0.02121 Eigenvalues --- 0.02122 0.02122 0.02124 0.02124 0.02126 Eigenvalues --- 0.02127 0.02128 0.02144 0.02153 0.02153 Eigenvalues --- 0.02156 0.02156 0.02156 0.02157 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02163 0.02163 0.02183 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02197 Eigenvalues --- 0.02199 0.02199 0.02206 0.02206 0.02206 Eigenvalues --- 0.02208 0.02210 0.02211 0.02211 0.02212 Eigenvalues --- 0.02217 0.02217 0.02217 0.02218 0.02220 Eigenvalues --- 0.02223 0.02227 0.02726 0.05000 0.05000 Eigenvalues --- 0.05000 0.05021 0.08224 0.15628 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16033 Eigenvalues --- 0.21967 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22561 0.22591 Eigenvalues --- 0.22595 0.22596 0.22596 0.22596 0.22600 Eigenvalues --- 0.22617 0.23911 0.24447 0.24478 0.24485 Eigenvalues --- 0.24491 0.24524 0.24529 0.24536 0.24658 Eigenvalues --- 0.24738 0.24921 0.24923 0.24949 0.24975 Eigenvalues --- 0.24977 0.24980 0.24983 0.24986 0.24986 Eigenvalues --- 0.24989 0.24990 0.24992 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28565 0.30433 Eigenvalues --- 0.35539 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35695 Eigenvalues --- 0.35696 0.35752 0.35770 0.35783 0.35799 Eigenvalues --- 0.35902 0.35966 0.36387 0.36483 0.36520 Eigenvalues --- 0.36563 0.36567 0.36592 0.36613 0.36984 Eigenvalues --- 0.40348 0.40449 0.40457 0.40480 0.40884 Eigenvalues --- 0.40887 0.41025 0.42004 0.42627 0.42673 Eigenvalues --- 0.42709 0.42755 0.42804 0.42816 0.42823 Eigenvalues --- 0.42893 0.43103 0.43125 0.43213 0.43389 Eigenvalues --- 0.43600 0.43636 0.43699 0.43737 0.43871 Eigenvalues --- 0.43879 0.43997 0.44174 0.44301 0.44589 Eigenvalues --- 0.44629 0.44636 0.44644 0.44658 0.44748 Eigenvalues --- 0.44784 0.44917 0.44941 0.45648 0.46270 Eigenvalues --- 0.46299 0.46305 0.46307 0.46337 0.46338 Eigenvalues --- 0.46353 0.46378 0.46967 0.46998 0.47025 Eigenvalues --- 0.47035 0.47036 0.47039 0.47040 0.47080 Eigenvalues --- 0.47295 0.47398 0.47400 0.47429 0.47443 Eigenvalues --- 0.47476 0.47481 0.47498 0.47703 1.33294 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.41799269D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56851 0.06068 0.14327 0.22754 Iteration 1 RMS(Cart)= 0.01221155 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66773 -0.00128 -0.00074 -0.00022 -0.00095 2.66678 R2 2.66773 -0.00128 -0.00074 -0.00021 -0.00095 2.66678 R3 2.67331 -0.00151 -0.00015 -0.00194 -0.00209 2.67122 R4 2.65976 0.00051 0.00004 0.00069 0.00073 2.66049 R5 2.66651 -0.00024 -0.00006 -0.00020 -0.00026 2.66624 R6 2.64087 0.00019 0.00024 -0.00022 0.00002 2.64089 R7 2.70309 -0.00001 0.00006 -0.00016 -0.00009 2.70300 R8 2.64087 0.00019 0.00024 -0.00022 0.00002 2.64089 R9 2.66386 0.00056 -0.00010 0.00110 0.00101 2.66486 R10 2.65976 0.00051 0.00004 0.00069 0.00073 2.66049 R11 2.70309 -0.00001 0.00006 -0.00016 -0.00009 2.70300 R12 2.66651 -0.00024 -0.00006 -0.00020 -0.00026 2.66624 R13 2.65864 0.00013 -0.00004 0.00038 0.00033 2.65898 R14 2.65434 -0.00052 -0.00039 0.00004 -0.00035 2.65399 R15 2.62933 0.00013 -0.00009 0.00041 0.00033 2.62965 R16 2.66692 0.00029 -0.00002 0.00064 0.00062 2.66754 R17 2.62641 0.00009 -0.00005 0.00023 0.00018 2.62659 R18 2.04517 0.00002 -0.00009 0.00025 0.00016 2.04533 R19 2.64854 0.00005 -0.00001 0.00006 0.00005 2.64859 R20 2.04773 0.00003 -0.00004 0.00014 0.00010 2.04783 R21 2.62343 0.00000 -0.00000 -0.00001 -0.00002 2.62341 R22 2.04733 0.00003 -0.00004 0.00016 0.00011 2.04745 R23 2.63871 -0.00004 -0.00000 -0.00005 -0.00005 2.63866 R24 2.04789 0.00006 -0.00006 0.00025 0.00019 2.04809 R25 2.73417 0.00004 0.00011 -0.00014 -0.00003 2.73414 R26 2.66770 -0.00028 -0.00016 -0.00022 -0.00037 2.66734 R27 2.63839 0.00003 -0.00003 0.00012 0.00009 2.63848 R28 2.62723 -0.00073 -0.00021 -0.00056 -0.00077 2.62646 R29 2.62671 0.00004 -0.00003 0.00013 0.00010 2.62681 R30 2.04309 -0.00000 0.00011 -0.00022 -0.00010 2.04299 R31 2.64833 0.00012 0.00004 0.00015 0.00018 2.64851 R32 2.04768 0.00004 -0.00004 0.00017 0.00013 2.04781 R33 2.62402 0.00016 0.00006 0.00016 0.00021 2.62423 R34 2.04737 0.00004 -0.00005 0.00018 0.00013 2.04751 R35 2.04789 0.00005 -0.00006 0.00023 0.00017 2.04807 R36 2.17515 0.00095 -0.00026 0.00110 0.00084 2.17599 R37 2.64965 -0.00010 0.00007 -0.00033 -0.00026 2.64939 R38 2.64965 -0.00011 0.00007 -0.00033 -0.00026 2.64939 R39 2.62848 0.00007 -0.00005 0.00022 0.00017 2.62865 R40 2.66858 0.00017 -0.00010 0.00051 0.00041 2.66899 R41 2.62701 0.00005 -0.00004 0.00018 0.00013 2.62715 R42 2.04593 0.00002 -0.00004 0.00013 0.00009 2.04602 R43 2.64939 0.00001 -0.00004 0.00010 0.00006 2.64945 R44 2.04772 0.00005 -0.00005 0.00022 0.00016 2.04788 R45 2.62436 0.00000 -0.00003 0.00007 0.00004 2.62440 R46 2.04732 0.00003 -0.00004 0.00017 0.00012 2.04744 R47 2.63883 0.00003 -0.00003 0.00012 0.00009 2.63892 R48 2.04797 0.00004 -0.00005 0.00020 0.00015 2.04811 R49 2.73629 -0.00012 0.00002 -0.00026 -0.00024 2.73606 R50 2.66858 0.00017 -0.00010 0.00051 0.00041 2.66899 R51 2.63883 0.00004 -0.00003 0.00012 0.00009 2.63892 R52 2.62848 0.00007 -0.00005 0.00022 0.00017 2.62865 R53 2.62701 0.00005 -0.00004 0.00018 0.00013 2.62715 R54 2.04593 0.00002 -0.00004 0.00013 0.00009 2.04602 R55 2.64939 0.00001 -0.00004 0.00010 0.00006 2.64945 R56 2.04772 0.00005 -0.00005 0.00022 0.00016 2.04788 R57 2.62436 0.00000 -0.00003 0.00007 0.00004 2.62440 R58 2.04732 0.00003 -0.00004 0.00017 0.00012 2.04744 R59 2.04797 0.00004 -0.00005 0.00020 0.00015 2.04811 R60 2.17515 0.00095 -0.00026 0.00110 0.00084 2.17599 R61 2.65434 -0.00052 -0.00039 0.00004 -0.00035 2.65399 R62 2.65864 0.00014 -0.00004 0.00038 0.00033 2.65897 R63 2.62723 -0.00073 -0.00021 -0.00056 -0.00077 2.62646 R64 2.66770 -0.00028 -0.00016 -0.00022 -0.00037 2.66734 R65 2.62671 0.00004 -0.00003 0.00013 0.00010 2.62681 R66 2.04309 -0.00000 0.00011 -0.00022 -0.00010 2.04299 R67 2.64833 0.00012 0.00004 0.00015 0.00019 2.64851 R68 2.04768 0.00004 -0.00004 0.00017 0.00013 2.04781 R69 2.62402 0.00016 0.00006 0.00016 0.00021 2.62423 R70 2.04737 0.00004 -0.00005 0.00018 0.00013 2.04751 R71 2.63839 0.00003 -0.00003 0.00012 0.00009 2.63848 R72 2.04789 0.00005 -0.00006 0.00023 0.00017 2.04807 R73 2.73417 0.00004 0.00011 -0.00014 -0.00003 2.73414 R74 2.66692 0.00029 -0.00002 0.00064 0.00062 2.66754 R75 2.63871 -0.00004 -0.00000 -0.00005 -0.00005 2.63866 R76 2.62933 0.00013 -0.00009 0.00041 0.00033 2.62965 R77 2.62641 0.00009 -0.00005 0.00023 0.00018 2.62659 R78 2.04517 0.00002 -0.00009 0.00025 0.00016 2.04533 R79 2.64854 0.00005 -0.00001 0.00006 0.00005 2.64859 R80 2.04773 0.00003 -0.00004 0.00014 0.00010 2.04783 R81 2.62343 0.00000 -0.00000 -0.00001 -0.00002 2.62341 R82 2.04733 0.00003 -0.00004 0.00016 0.00011 2.04745 R83 2.04789 0.00006 -0.00006 0.00025 0.00019 2.04809 R84 2.65823 -0.00071 -0.00018 -0.00063 -0.00080 2.65743 R85 2.65823 -0.00071 -0.00018 -0.00063 -0.00080 2.65743 R86 2.62811 0.00005 -0.00008 0.00025 0.00017 2.62828 R87 2.66749 -0.00000 -0.00007 0.00019 0.00012 2.66761 R88 2.62600 0.00010 -0.00005 0.00027 0.00022 2.62622 R89 2.04234 0.00027 0.00002 0.00038 0.00040 2.04275 R90 2.64822 0.00022 0.00002 0.00026 0.00027 2.64849 R91 2.04787 0.00002 -0.00002 0.00009 0.00007 2.04793 R92 2.62283 0.00022 -0.00000 0.00030 0.00029 2.62312 R93 2.04743 0.00004 -0.00004 0.00017 0.00013 2.04756 R94 2.63882 -0.00002 -0.00001 -0.00001 -0.00002 2.63880 R95 2.04798 0.00006 -0.00007 0.00030 0.00022 2.04820 R96 2.73111 0.00042 0.00006 0.00063 0.00069 2.73179 R97 2.66749 -0.00000 -0.00007 0.00019 0.00012 2.66761 R98 2.63882 -0.00002 -0.00001 -0.00001 -0.00002 2.63880 R99 2.62811 0.00005 -0.00008 0.00025 0.00017 2.62828 R100 2.62600 0.00010 -0.00005 0.00027 0.00022 2.62622 R101 2.04234 0.00027 0.00002 0.00038 0.00040 2.04274 R102 2.64822 0.00022 0.00002 0.00026 0.00027 2.64849 R103 2.04787 0.00002 -0.00002 0.00009 0.00007 2.04793 R104 2.62283 0.00022 -0.00000 0.00030 0.00029 2.62312 R105 2.04743 0.00004 -0.00004 0.00017 0.00013 2.04756 R106 2.04798 0.00006 -0.00007 0.00030 0.00022 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-0.00010 0.00030 0.00021 -0.03496 D257 0.00107 0.00005 -0.00023 0.00234 0.00211 0.00318 D258 3.10688 0.00017 0.00082 0.00227 0.00309 3.10997 D259 -3.12628 0.00002 -0.00007 0.00099 0.00092 -3.12536 D260 -0.02047 0.00013 0.00098 0.00092 0.00190 -0.01857 D261 -3.11850 -0.00009 -0.00031 -0.00180 -0.00211 -3.12061 D262 0.01830 -0.00006 -0.00006 -0.00155 -0.00162 0.01668 D263 0.00445 -0.00005 -0.00052 -0.00005 -0.00057 0.00388 D264 3.14125 -0.00002 -0.00027 0.00020 -0.00007 3.14118 D265 3.11933 0.00004 0.00054 -0.00097 -0.00043 3.11890 D266 -0.01092 -0.00014 0.00047 -0.00537 -0.00490 -0.01581 D267 0.02173 -0.00011 -0.00074 -0.00091 -0.00165 0.02008 D268 -3.10851 -0.00029 -0.00082 -0.00530 -0.00612 -3.11463 D269 -0.00767 0.00002 0.00007 0.00005 0.00012 -0.00755 D270 3.13786 -0.00003 0.00021 -0.00141 -0.00121 3.13665 D271 3.12270 0.00019 0.00015 0.00439 0.00454 3.12724 D272 -0.01495 0.00015 0.00028 0.00293 0.00321 -0.01174 D273 -0.00787 0.00007 0.00037 0.00083 0.00120 -0.00667 D274 3.14139 -0.00001 0.00006 -0.00043 -0.00037 3.14102 D275 3.12977 0.00011 0.00024 0.00230 0.00253 3.13230 D276 -0.00416 0.00003 -0.00007 0.00104 0.00097 -0.00319 D277 0.00936 -0.00005 -0.00014 -0.00081 -0.00095 0.00841 D278 -3.12743 -0.00008 -0.00039 -0.00106 -0.00145 -3.12888 D279 -3.13993 0.00003 0.00017 0.00045 0.00062 -3.13931 D280 0.00647 0.00000 -0.00008 0.00020 0.00013 0.00660 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.052102 0.001800 NO RMS Displacement 0.012212 0.001200 NO Predicted change in Energy=-8.280776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660416 0.000002 -0.000002 2 6 0 -0.054725 1.198544 -0.208685 3 6 0 -1.462316 1.179589 -0.229372 4 6 0 -2.175711 -0.000014 0.000001 5 6 0 -1.462302 -1.179611 0.229370 6 6 0 -0.054710 -1.198549 0.208685 7 7 0 0.603767 -2.423637 0.445849 8 6 0 0.567899 -3.554812 -0.390213 9 6 0 -0.017291 -3.713550 -1.642719 10 6 0 0.115332 -4.948969 -2.265664 11 6 0 0.818599 -5.999674 -1.660818 12 6 0 1.402089 -5.833433 -0.412163 13 6 0 1.275783 -4.603223 0.236171 14 6 0 1.730464 -4.105722 1.516449 15 6 0 1.287894 -2.769615 1.622581 16 6 0 1.488328 -2.020253 2.775840 17 6 0 2.182766 -2.617881 3.821226 18 6 0 2.655977 -3.933491 3.723563 19 6 0 2.427662 -4.685077 2.578385 20 1 0 2.775400 -5.709466 2.512776 21 1 0 3.194162 -4.370424 4.556271 22 1 0 2.356212 -2.053830 4.730112 23 1 0 1.114142 -1.009649 2.862135 24 1 0 1.945643 -6.646167 0.055421 25 1 0 0.905003 -6.949817 -2.174288 26 1 0 -0.335642 -5.098915 -3.239560 27 1 0 -0.558581 -2.908730 -2.123066 28 6 0 -2.185749 -2.366928 0.565303 29 7 0 -2.777351 -3.310321 0.858443 30 7 0 -3.585895 -0.000019 0.000004 31 6 0 -4.404292 0.434391 1.052194 32 6 0 -4.043494 0.927620 2.301791 33 6 0 -5.068462 1.278069 3.173201 34 6 0 -6.415196 1.134837 2.810608 35 6 0 -6.765506 0.632976 1.563971 36 6 0 -5.754498 0.275761 0.669346 37 6 0 -5.754497 -0.275808 -0.669336 38 6 0 -4.404291 -0.434432 -1.052185 39 6 0 -4.043491 -0.927656 -2.301783 40 6 0 -5.068458 -1.278108 -3.173194 41 6 0 -6.415192 -1.134883 -2.810599 42 6 0 -6.765504 -0.633026 -1.563962 43 1 0 -7.807662 -0.518213 -1.289404 44 1 0 -7.189513 -1.417049 -3.513946 45 1 0 -4.818194 -1.667768 -4.152948 46 1 0 -3.005401 -1.035691 -2.589791 47 1 0 -7.807664 0.518159 1.289414 48 1 0 -7.189517 1.417001 3.513955 49 1 0 -4.818199 1.667732 4.152955 50 1 0 -3.005404 1.035661 2.589798 51 6 0 -2.185775 2.366896 -0.565311 52 7 0 -2.777365 3.310315 -0.858393 53 7 0 0.603737 2.423641 -0.445849 54 6 0 1.287847 2.769627 -1.622587 55 6 0 1.488270 2.020272 -2.775853 56 6 0 2.182694 2.617908 -3.821243 57 6 0 2.655901 3.933519 -3.723579 58 6 0 2.427594 4.685099 -2.578395 59 6 0 1.730410 4.105737 -1.516455 60 6 0 1.275736 4.603231 -0.236172 61 6 0 0.567864 3.554814 0.390215 62 6 0 -0.017321 3.713544 1.642725 63 6 0 0.115296 4.948963 2.265671 64 6 0 0.818553 5.999675 1.660824 65 6 0 1.402037 5.833440 0.412165 66 1 0 1.945582 6.646179 -0.055421 67 1 0 0.904953 6.949817 2.174295 68 1 0 -0.335673 5.098904 3.239570 69 1 0 -0.558603 2.908720 2.123072 70 1 0 2.775328 5.709490 -2.512786 71 1 0 3.194076 4.370459 -4.556291 72 1 0 2.356133 2.053862 -4.730134 73 1 0 1.114084 1.009667 -2.862149 74 7 0 2.073965 0.000010 -0.000003 75 6 0 2.900037 -0.618387 -0.955373 76 6 0 2.555347 -1.316706 -2.107733 77 6 0 3.584447 -1.809624 -2.901053 78 6 0 4.929045 -1.605729 -2.562312 79 6 0 5.267929 -0.893396 -1.420142 80 6 0 4.249217 -0.391342 -0.607687 81 6 0 4.249215 0.391378 0.607680 82 6 0 2.900033 0.618414 0.955365 83 6 0 2.555338 1.316731 2.107725 84 6 0 3.584434 1.809656 2.901045 85 6 0 4.929034 1.605770 2.562305 86 6 0 5.267923 0.893439 1.420135 87 1 0 6.307269 0.724830 1.163063 88 1 0 5.707951 2.003605 3.201867 89 1 0 3.337502 2.360686 3.800956 90 1 0 1.523039 1.470692 2.389078 91 1 0 6.307274 -0.724780 -1.163070 92 1 0 5.707965 -2.003559 -3.201874 93 1 0 3.337518 -2.360656 -3.800964 94 1 0 1.523049 -1.470674 -2.389087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531726 0.0436966 0.0332748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.3445968935 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.3264760571 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.59D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001305 0.000000 -0.000004 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163216128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 5734. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3716 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5367. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-14 for 4641 4604. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49736446 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094422 -0.000000182 -0.000000391 2 6 0.000151391 0.000032791 0.000321392 3 6 -0.000141433 0.000153119 0.000138161 4 6 -0.000409227 -0.000000282 0.000000129 5 6 -0.000141797 -0.000153462 -0.000136726 6 6 0.000151233 -0.000033131 -0.000321124 7 7 -0.000105702 0.000040945 0.000309870 8 6 0.000065450 0.000030319 -0.000040506 9 6 -0.000002190 0.000010124 -0.000012693 10 6 0.000010796 -0.000027988 -0.000031996 11 6 0.000024127 -0.000003877 0.000033353 12 6 -0.000004640 0.000006667 -0.000016478 13 6 -0.000037611 0.000005348 0.000019659 14 6 0.000065258 -0.000037837 0.000033715 15 6 0.000007702 -0.000028390 -0.000150083 16 6 -0.000022702 -0.000026836 0.000055157 17 6 -0.000021163 -0.000025616 -0.000023257 18 6 0.000029835 0.000002777 -0.000012379 19 6 -0.000005682 0.000009327 0.000018195 20 1 0.000007885 0.000006048 0.000003638 21 1 -0.000010440 0.000001513 0.000026502 22 1 -0.000000631 0.000000034 0.000019499 23 1 0.000049919 0.000221921 0.000249937 24 1 0.000009565 0.000012523 0.000005076 25 1 -0.000010750 0.000015567 0.000007124 26 1 -0.000015562 0.000021558 0.000009390 27 1 0.000019795 -0.000019474 -0.000020369 28 6 0.000043338 0.000003831 0.000039794 29 7 -0.000072847 0.000024945 0.000037451 30 7 0.000531224 -0.000000244 0.000000352 31 6 -0.000157180 -0.000230048 -0.000049313 32 6 0.000000974 0.000066317 0.000066299 33 6 0.000014065 -0.000013083 -0.000004924 34 6 -0.000003538 0.000016396 -0.000006770 35 6 -0.000029629 0.000075196 0.000015029 36 6 0.000065696 -0.000259679 -0.000021729 37 6 0.000065764 0.000259681 0.000021791 38 6 -0.000157101 0.000229990 0.000049276 39 6 0.000000976 -0.000066354 -0.000066351 40 6 0.000014072 0.000013070 0.000004930 41 6 -0.000003534 -0.000016390 0.000006763 42 6 -0.000029606 -0.000075172 -0.000015050 43 1 -0.000004231 0.000007441 0.000011172 44 1 -0.000004120 0.000011896 -0.000010041 45 1 -0.000002056 0.000009797 -0.000008209 46 1 0.000008645 0.000001683 0.000017834 47 1 -0.000004236 -0.000007453 -0.000011181 48 1 -0.000004130 -0.000011895 0.000010026 49 1 -0.000002064 -0.000009792 0.000008202 50 1 0.000008687 -0.000001698 -0.000017810 51 6 0.000042228 -0.000001591 -0.000044383 52 7 -0.000072235 -0.000026199 -0.000035185 53 7 -0.000105555 -0.000040815 -0.000309534 54 6 0.000007611 0.000028460 0.000149909 55 6 -0.000022791 0.000026615 -0.000055292 56 6 -0.000021183 0.000025644 0.000023261 57 6 0.000029876 -0.000002774 0.000012400 58 6 -0.000005664 -0.000009306 -0.000018186 59 6 0.000065261 0.000037927 -0.000033676 60 6 -0.000037624 -0.000005412 -0.000019606 61 6 0.000065214 -0.000030487 0.000040495 62 6 -0.000002290 -0.000010064 0.000012875 63 6 0.000010743 0.000027952 0.000032004 64 6 0.000024133 0.000003886 -0.000033320 65 6 -0.000004594 -0.000006642 0.000016482 66 1 0.000009554 -0.000012513 -0.000005086 67 1 -0.000010752 -0.000015572 -0.000007127 68 1 -0.000015554 -0.000021541 -0.000009377 69 1 0.000019782 0.000019474 0.000020379 70 1 0.000007865 -0.000006043 -0.000003609 71 1 -0.000010445 -0.000001519 -0.000026502 72 1 -0.000000625 -0.000000022 -0.000019480 73 1 0.000049746 -0.000221632 -0.000249716 74 7 0.000123629 0.000000160 -0.000000017 75 6 -0.000033235 0.000074989 0.000044239 76 6 0.000084159 0.000092194 0.000042731 77 6 -0.000037329 -0.000014924 -0.000036237 78 6 0.000030851 0.000002478 0.000006768 79 6 0.000013505 -0.000019117 0.000000745 80 6 -0.000033278 -0.000034443 -0.000110671 81 6 -0.000033275 0.000034443 0.000110676 82 6 -0.000033346 -0.000075006 -0.000044206 83 6 0.000084050 -0.000092031 -0.000042755 84 6 -0.000037302 0.000014952 0.000036254 85 6 0.000030853 -0.000002485 -0.000006750 86 6 0.000013593 0.000019116 -0.000000738 87 1 0.000005999 0.000014821 -0.000025597 88 1 0.000001414 -0.000025998 -0.000001594 89 1 -0.000013657 -0.000018905 -0.000010456 90 1 -0.000015625 0.000011692 0.000047403 91 1 0.000006001 -0.000014818 0.000025612 92 1 0.000001416 0.000025997 0.000001599 93 1 -0.000013648 0.000018908 0.000010467 94 1 -0.000015648 -0.000011790 -0.000047535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531224 RMS 0.000081401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656805 RMS 0.000092152 Search for a local minimum. Step number 5 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.48D-05 DEPred=-8.28D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.1213D-01 1.1940D-01 Trust test= 7.83D-01 RLast= 3.98D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.01356 0.01416 0.01549 0.01585 0.01620 Eigenvalues --- 0.01628 0.01635 0.01722 0.01746 0.01759 Eigenvalues --- 0.01762 0.01762 0.01769 0.01773 0.01806 Eigenvalues --- 0.01830 0.01850 0.01879 0.01894 0.01896 Eigenvalues --- 0.01896 0.01905 0.01911 0.01915 0.01927 Eigenvalues --- 0.01929 0.01930 0.01938 0.01947 0.01948 Eigenvalues --- 0.01971 0.01977 0.01980 0.01982 0.01983 Eigenvalues --- 0.01989 0.02044 0.02053 0.02093 0.02114 Eigenvalues --- 0.02122 0.02122 0.02124 0.02124 0.02126 Eigenvalues --- 0.02127 0.02128 0.02149 0.02153 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02159 0.02161 Eigenvalues --- 0.02161 0.02162 0.02163 0.02174 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02196 Eigenvalues --- 0.02199 0.02199 0.02202 0.02205 0.02206 Eigenvalues --- 0.02206 0.02208 0.02210 0.02211 0.02211 Eigenvalues --- 0.02212 0.02217 0.02217 0.02217 0.02220 Eigenvalues --- 0.02223 0.02227 0.02596 0.04998 0.05000 Eigenvalues --- 0.05000 0.05059 0.09544 0.15706 0.15959 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16040 Eigenvalues --- 0.21975 0.21990 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22533 0.22591 Eigenvalues --- 0.22595 0.22596 0.22597 0.22597 0.22598 Eigenvalues --- 0.22648 0.23823 0.24070 0.24448 0.24480 Eigenvalues --- 0.24491 0.24492 0.24524 0.24550 0.24601 Eigenvalues --- 0.24750 0.24884 0.24926 0.24952 0.24952 Eigenvalues --- 0.24978 0.24979 0.24982 0.24984 0.24986 Eigenvalues --- 0.24993 0.24993 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25012 0.27041 0.30863 Eigenvalues --- 0.35515 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35694 Eigenvalues --- 0.35696 0.35752 0.35770 0.35779 0.35783 Eigenvalues --- 0.35902 0.36011 0.36427 0.36474 0.36522 Eigenvalues --- 0.36565 0.36568 0.36592 0.36659 0.37009 Eigenvalues --- 0.40314 0.40443 0.40457 0.40495 0.40881 Eigenvalues --- 0.40887 0.41028 0.41984 0.42568 0.42673 Eigenvalues --- 0.42704 0.42747 0.42805 0.42819 0.42823 Eigenvalues --- 0.42828 0.43107 0.43126 0.43202 0.43272 Eigenvalues --- 0.43600 0.43639 0.43700 0.43700 0.43738 Eigenvalues --- 0.43879 0.43991 0.44038 0.44301 0.44604 Eigenvalues --- 0.44634 0.44636 0.44641 0.44658 0.44712 Eigenvalues --- 0.44786 0.44941 0.45045 0.45649 0.46296 Eigenvalues --- 0.46305 0.46306 0.46307 0.46336 0.46338 Eigenvalues --- 0.46338 0.46378 0.46989 0.46998 0.47009 Eigenvalues --- 0.47035 0.47037 0.47040 0.47070 0.47079 Eigenvalues --- 0.47336 0.47391 0.47400 0.47422 0.47429 Eigenvalues --- 0.47470 0.47481 0.47498 0.49911 1.32270 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.28568441D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15169 -0.60348 0.15888 0.09558 0.19732 Iteration 1 RMS(Cart)= 0.00687804 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66678 -0.00017 -0.00015 0.00020 0.00005 2.66683 R2 2.66678 -0.00017 -0.00015 0.00020 0.00005 2.66683 R3 2.67122 -0.00013 -0.00033 0.00024 -0.00009 2.67113 R4 2.66049 -0.00022 0.00012 -0.00051 -0.00039 2.66010 R5 2.66624 -0.00030 -0.00004 -0.00038 -0.00042 2.66582 R6 2.64089 0.00007 0.00000 0.00004 0.00004 2.64094 R7 2.70300 -0.00006 -0.00001 -0.00016 -0.00018 2.70282 R8 2.64089 0.00007 0.00000 0.00004 0.00004 2.64094 R9 2.66486 0.00031 0.00017 0.00061 0.00078 2.66564 R10 2.66049 -0.00022 0.00012 -0.00051 -0.00039 2.66010 R11 2.70300 -0.00006 -0.00001 -0.00016 -0.00018 2.70282 R12 2.66624 -0.00030 -0.00004 -0.00038 -0.00042 2.66582 R13 2.65898 -0.00009 0.00006 -0.00036 -0.00030 2.65868 R14 2.65399 -0.00035 -0.00006 0.00032 0.00027 2.65426 R15 2.62965 -0.00005 0.00005 -0.00016 -0.00011 2.62954 R16 2.66754 0.00008 0.00010 -0.00016 -0.00006 2.66748 R17 2.62659 -0.00000 0.00003 -0.00003 -0.00000 2.62659 R18 2.04533 -0.00002 0.00003 0.00001 0.00004 2.04537 R19 2.64859 -0.00000 0.00001 -0.00005 -0.00005 2.64854 R20 2.04783 -0.00000 0.00002 -0.00002 -0.00000 2.04783 R21 2.62341 0.00003 -0.00000 0.00006 0.00006 2.62347 R22 2.04745 -0.00001 0.00002 -0.00003 -0.00002 2.04743 R23 2.63866 -0.00002 -0.00001 -0.00005 -0.00005 2.63861 R24 2.04809 -0.00001 0.00003 -0.00005 -0.00002 2.04807 R25 2.73414 0.00007 0.00000 0.00001 0.00001 2.73414 R26 2.66734 -0.00015 -0.00007 0.00014 0.00008 2.66742 R27 2.63848 -0.00002 0.00001 -0.00007 -0.00005 2.63843 R28 2.62646 -0.00024 -0.00012 0.00024 0.00012 2.62658 R29 2.62681 0.00000 0.00002 0.00005 0.00006 2.62687 R30 2.04299 0.00021 -0.00001 0.00032 0.00031 2.04330 R31 2.64851 0.00007 0.00003 -0.00003 -0.00000 2.64851 R32 2.04781 -0.00001 0.00002 -0.00004 -0.00002 2.04780 R33 2.62423 0.00009 0.00004 -0.00003 0.00000 2.62423 R34 2.04751 -0.00001 0.00002 -0.00004 -0.00002 2.04748 R35 2.04807 -0.00001 0.00003 -0.00003 -0.00000 2.04806 R36 2.17599 -0.00007 0.00013 -0.00007 0.00006 2.17605 R37 2.64939 -0.00013 -0.00004 -0.00029 -0.00034 2.64905 R38 2.64939 -0.00013 -0.00004 -0.00029 -0.00034 2.64905 R39 2.62865 -0.00002 0.00003 -0.00002 0.00000 2.62865 R40 2.66899 0.00004 0.00007 0.00009 0.00016 2.66916 R41 2.62715 -0.00001 0.00002 -0.00002 0.00000 2.62715 R42 2.04602 -0.00000 0.00001 -0.00001 0.00000 2.04602 R43 2.64945 -0.00002 0.00001 -0.00004 -0.00003 2.64941 R44 2.04788 -0.00001 0.00003 -0.00003 -0.00001 2.04787 R45 2.62440 -0.00001 0.00001 -0.00003 -0.00002 2.62438 R46 2.04744 -0.00001 0.00002 -0.00004 -0.00002 2.04743 R47 2.63892 -0.00001 0.00002 -0.00002 -0.00000 2.63892 R48 2.04811 -0.00001 0.00002 -0.00002 0.00000 2.04812 R49 2.73606 -0.00005 -0.00004 -0.00008 -0.00012 2.73594 R50 2.66899 0.00004 0.00007 0.00009 0.00016 2.66916 R51 2.63892 -0.00001 0.00002 -0.00002 -0.00000 2.63892 R52 2.62865 -0.00002 0.00003 -0.00002 0.00000 2.62865 R53 2.62715 -0.00001 0.00002 -0.00002 0.00000 2.62715 R54 2.04602 -0.00000 0.00001 -0.00001 0.00000 2.04602 R55 2.64945 -0.00002 0.00001 -0.00004 -0.00003 2.64941 R56 2.04788 -0.00001 0.00003 -0.00003 -0.00001 2.04787 R57 2.62440 -0.00001 0.00001 -0.00003 -0.00002 2.62438 R58 2.04744 -0.00001 0.00002 -0.00004 -0.00002 2.04743 R59 2.04811 -0.00001 0.00002 -0.00002 0.00000 2.04812 R60 2.17599 -0.00007 0.00013 -0.00007 0.00006 2.17605 R61 2.65399 -0.00035 -0.00006 0.00033 0.00027 2.65426 R62 2.65897 -0.00009 0.00006 -0.00036 -0.00030 2.65868 R63 2.62646 -0.00024 -0.00012 0.00024 0.00012 2.62658 R64 2.66734 -0.00015 -0.00007 0.00014 0.00008 2.66742 R65 2.62681 0.00000 0.00002 0.00005 0.00006 2.62688 R66 2.04299 0.00021 -0.00001 0.00032 0.00031 2.04330 R67 2.64851 0.00007 0.00003 -0.00003 -0.00000 2.64851 R68 2.04781 -0.00001 0.00002 -0.00004 -0.00002 2.04780 R69 2.62423 0.00009 0.00004 -0.00003 -0.00000 2.62423 R70 2.04751 -0.00001 0.00002 -0.00004 -0.00002 2.04748 R71 2.63848 -0.00002 0.00001 -0.00007 -0.00005 2.63843 R72 2.04807 -0.00001 0.00003 -0.00003 -0.00000 2.04806 R73 2.73414 0.00007 0.00000 0.00001 0.00001 2.73414 R74 2.66754 0.00008 0.00010 -0.00016 -0.00006 2.66748 R75 2.63866 -0.00002 -0.00001 -0.00005 -0.00005 2.63861 R76 2.62965 -0.00005 0.00005 -0.00016 -0.00011 2.62954 R77 2.62659 -0.00000 0.00003 -0.00003 -0.00000 2.62659 R78 2.04533 -0.00002 0.00003 0.00001 0.00004 2.04537 R79 2.64859 -0.00000 0.00001 -0.00006 -0.00005 2.64854 R80 2.04783 -0.00000 0.00002 -0.00002 -0.00000 2.04783 R81 2.62341 0.00003 -0.00000 0.00006 0.00006 2.62347 R82 2.04745 -0.00001 0.00002 -0.00003 -0.00002 2.04743 R83 2.04809 -0.00001 0.00003 -0.00005 -0.00002 2.04807 R84 2.65743 -0.00008 -0.00011 0.00012 0.00001 2.65744 R85 2.65743 -0.00008 -0.00011 0.00013 0.00001 2.65744 R86 2.62828 -0.00005 0.00003 -0.00001 0.00002 2.62830 R87 2.66761 0.00002 0.00002 0.00007 0.00009 2.66770 R88 2.62622 0.00000 0.00004 -0.00003 0.00001 2.62623 R89 2.04275 -0.00003 0.00005 -0.00008 -0.00002 2.04272 R90 2.64849 -0.00003 0.00004 -0.00014 -0.00010 2.64839 R91 2.04793 -0.00000 0.00001 -0.00002 -0.00001 2.04792 R92 2.62312 -0.00001 0.00004 -0.00011 -0.00006 2.62306 R93 2.04756 -0.00001 0.00002 -0.00003 -0.00001 2.04755 R94 2.63880 0.00000 -0.00000 0.00001 0.00001 2.63881 R95 2.04820 -0.00001 0.00004 -0.00004 -0.00001 2.04819 R96 2.73179 -0.00003 0.00010 -0.00025 -0.00014 2.73165 R97 2.66761 0.00002 0.00002 0.00007 0.00009 2.66770 R98 2.63880 0.00000 -0.00000 0.00001 0.00001 2.63881 R99 2.62828 -0.00005 0.00003 -0.00001 0.00002 2.62830 R100 2.62622 0.00000 0.00004 -0.00003 0.00001 2.62623 R101 2.04274 -0.00003 0.00005 -0.00008 -0.00002 2.04272 R102 2.64849 -0.00003 0.00004 -0.00014 -0.00010 2.64839 R103 2.04793 -0.00000 0.00001 -0.00002 -0.00001 2.04792 R104 2.62312 -0.00001 0.00004 -0.00011 -0.00006 2.62306 R105 2.04756 -0.00001 0.00002 -0.00003 -0.00001 2.04755 R106 2.04820 -0.00001 0.00004 -0.00004 -0.00001 2.04819 A1 2.07876 0.00002 0.00026 -0.00025 0.00001 2.07876 A2 2.10221 -0.00001 -0.00013 0.00012 -0.00001 2.10221 A3 2.10221 -0.00001 -0.00013 0.00013 -0.00000 2.10221 A4 2.09139 0.00007 -0.00010 0.00022 0.00012 2.09152 A5 2.12446 -0.00018 -0.00064 0.00048 -0.00016 2.12430 A6 2.06669 0.00011 0.00070 -0.00060 0.00010 2.06680 A7 2.11686 -0.00010 -0.00017 -0.00014 -0.00031 2.11655 A8 2.09204 -0.00000 0.00041 -0.00008 0.00033 2.09238 A9 2.07260 0.00011 -0.00022 0.00025 0.00003 2.07262 A10 2.07010 0.00004 0.00024 0.00021 0.00045 2.07055 A11 2.10654 -0.00002 -0.00012 -0.00010 -0.00022 2.10632 A12 2.10655 -0.00002 -0.00012 -0.00011 -0.00023 2.10632 A13 2.11686 -0.00010 -0.00017 -0.00014 -0.00031 2.11655 A14 2.07259 0.00011 -0.00022 0.00025 0.00003 2.07262 A15 2.09204 -0.00000 0.00041 -0.00008 0.00033 2.09238 A16 2.09139 0.00007 -0.00010 0.00022 0.00012 2.09152 A17 2.12446 -0.00018 -0.00064 0.00048 -0.00016 2.12431 A18 2.06669 0.00011 0.00070 -0.00060 0.00010 2.06679 A19 2.19724 0.00054 0.00045 -0.00074 -0.00029 2.19695 A20 2.19208 -0.00066 -0.00044 0.00028 -0.00015 2.19193 A21 1.88833 0.00011 -0.00003 0.00022 0.00025 1.88858 A22 2.26171 0.00009 0.00015 -0.00022 -0.00009 2.26162 A23 1.89719 -0.00011 -0.00011 0.00005 -0.00002 1.89717 A24 2.12417 0.00002 -0.00004 0.00016 0.00012 2.12429 A25 2.05405 -0.00002 -0.00001 -0.00005 -0.00006 2.05399 A26 2.12345 0.00001 0.00009 0.00001 0.00009 2.12354 A27 2.10568 0.00001 -0.00007 0.00004 -0.00003 2.10565 A28 2.11857 0.00002 0.00003 -0.00001 0.00002 2.11859 A29 2.07838 -0.00002 -0.00002 -0.00007 -0.00009 2.07828 A30 2.08624 0.00000 -0.00002 0.00009 0.00007 2.08631 A31 2.10514 0.00000 -0.00001 -0.00002 -0.00003 2.10511 A32 2.08623 -0.00000 0.00003 -0.00001 0.00002 2.08625 A33 2.09181 -0.00000 -0.00002 0.00003 0.00001 2.09182 A34 2.07729 -0.00001 0.00000 0.00001 0.00002 2.07731 A35 2.10487 0.00001 0.00000 0.00002 0.00002 2.10489 A36 2.10102 -0.00000 -0.00001 -0.00004 -0.00004 2.10098 A37 2.08711 -0.00002 0.00002 -0.00009 -0.00007 2.08705 A38 1.87011 -0.00002 0.00003 -0.00007 -0.00003 1.87008 A39 2.32593 0.00004 -0.00006 0.00016 0.00009 2.32602 A40 1.86867 -0.00007 -0.00005 0.00019 0.00016 1.86883 A41 2.32851 0.00022 0.00012 -0.00015 -0.00004 2.32846 A42 2.08537 -0.00015 -0.00006 -0.00003 -0.00009 2.08528 A43 1.89961 0.00009 0.00004 -0.00042 -0.00035 1.89927 A44 2.25578 -0.00040 -0.00018 0.00037 0.00016 2.25595 A45 2.12650 0.00031 0.00011 0.00009 0.00020 2.12670 A46 2.05360 -0.00010 -0.00004 -0.00021 -0.00024 2.05336 A47 2.11802 -0.00019 -0.00014 0.00066 0.00051 2.11854 A48 2.11155 0.00029 0.00017 -0.00044 -0.00028 2.11127 A49 2.11747 -0.00007 -0.00002 0.00011 0.00009 2.11755 A50 2.07938 0.00003 -0.00003 -0.00010 -0.00013 2.07925 A51 2.08633 0.00005 0.00006 -0.00001 0.00004 2.08638 A52 2.10597 0.00005 -0.00000 0.00006 0.00006 2.10603 A53 2.08598 -0.00002 0.00001 0.00003 0.00004 2.08602 A54 2.09115 -0.00003 -0.00001 -0.00008 -0.00008 2.09107 A55 2.07685 -0.00004 -0.00001 -0.00001 -0.00001 2.07685 A56 2.10177 0.00002 0.00001 -0.00002 -0.00001 2.10177 A57 2.10450 0.00002 -0.00001 0.00002 0.00002 2.10452 A58 2.19412 -0.00003 -0.00001 -0.00011 -0.00012 2.19400 A59 2.19412 -0.00003 -0.00001 -0.00011 -0.00012 2.19400 A60 1.89495 0.00006 0.00002 0.00022 0.00023 1.89518 A61 2.25577 0.00001 0.00001 0.00006 0.00007 2.25584 A62 1.89632 -0.00001 -0.00000 -0.00009 -0.00008 1.89624 A63 2.13092 -0.00000 -0.00000 0.00005 0.00004 2.13096 A64 2.05018 0.00000 -0.00000 -0.00002 -0.00002 2.05016 A65 2.12120 0.00002 0.00005 0.00012 0.00018 2.12138 A66 2.11180 -0.00002 -0.00005 -0.00010 -0.00016 2.11164 A67 2.11803 0.00001 0.00001 0.00002 0.00003 2.11806 A68 2.07953 -0.00001 -0.00001 -0.00003 -0.00004 2.07949 A69 2.08562 0.00000 0.00000 0.00002 0.00002 2.08563 A70 2.10757 -0.00000 -0.00001 0.00000 -0.00001 2.10756 A71 2.08518 0.00001 0.00002 0.00004 0.00006 2.08524 A72 2.09043 -0.00001 -0.00001 -0.00004 -0.00005 2.09038 A73 2.07703 0.00001 0.00003 0.00005 0.00008 2.07711 A74 2.10393 -0.00001 -0.00003 -0.00006 -0.00009 2.10384 A75 2.10222 0.00000 0.00000 0.00001 0.00001 2.10224 A76 2.08257 -0.00002 -0.00002 -0.00009 -0.00011 2.08246 A77 1.86859 -0.00002 -0.00001 -0.00002 -0.00003 1.86856 A78 2.33198 0.00004 0.00003 0.00013 0.00016 2.33214 A79 1.86859 -0.00002 -0.00001 -0.00002 -0.00003 1.86856 A80 2.33198 0.00004 0.00003 0.00013 0.00016 2.33214 A81 2.08257 -0.00002 -0.00002 -0.00009 -0.00011 2.08246 A82 1.89632 -0.00001 -0.00000 -0.00009 -0.00008 1.89624 A83 2.25577 0.00001 0.00001 0.00006 0.00007 2.25584 A84 2.13092 -0.00000 -0.00000 0.00005 0.00004 2.13096 A85 2.05018 0.00000 -0.00000 -0.00002 -0.00002 2.05016 A86 2.12120 0.00002 0.00005 0.00012 0.00018 2.12138 A87 2.11180 -0.00002 -0.00005 -0.00010 -0.00016 2.11164 A88 2.11803 0.00001 0.00001 0.00002 0.00003 2.11806 A89 2.07953 -0.00001 -0.00001 -0.00003 -0.00004 2.07949 A90 2.08562 0.00000 0.00000 0.00002 0.00002 2.08563 A91 2.10757 -0.00000 -0.00001 0.00000 -0.00001 2.10756 A92 2.08518 0.00001 0.00002 0.00004 0.00006 2.08524 A93 2.09043 -0.00001 -0.00001 -0.00004 -0.00005 2.09038 A94 2.07703 0.00001 0.00003 0.00005 0.00008 2.07711 A95 2.10222 0.00000 0.00000 0.00001 0.00001 2.10224 A96 2.10393 -0.00001 -0.00003 -0.00006 -0.00009 2.10384 A97 2.19208 -0.00066 -0.00044 0.00028 -0.00015 2.19193 A98 2.19724 0.00054 0.00045 -0.00074 -0.00029 2.19695 A99 1.88833 0.00011 -0.00003 0.00022 0.00025 1.88858 A100 2.25578 -0.00040 -0.00018 0.00037 0.00017 2.25595 A101 1.89961 0.00009 0.00004 -0.00042 -0.00035 1.89927 A102 2.12650 0.00031 0.00011 0.00008 0.00020 2.12670 A103 2.05360 -0.00010 -0.00004 -0.00021 -0.00024 2.05336 A104 2.11802 -0.00019 -0.00014 0.00066 0.00052 2.11854 A105 2.11155 0.00029 0.00017 -0.00045 -0.00028 2.11127 A106 2.11747 -0.00007 -0.00002 0.00011 0.00009 2.11755 A107 2.07938 0.00003 -0.00003 -0.00010 -0.00013 2.07925 A108 2.08633 0.00005 0.00006 -0.00001 0.00004 2.08638 A109 2.10597 0.00005 -0.00000 0.00006 0.00006 2.10603 A110 2.08598 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-0.00001 0.00019 0.00018 -0.03478 D257 0.00318 -0.00001 0.00032 -0.00204 -0.00172 0.00147 D258 3.10997 -0.00002 0.00026 -0.00137 -0.00111 3.10886 D259 -3.12536 0.00000 0.00016 -0.00107 -0.00091 -3.12627 D260 -0.01857 -0.00001 0.00009 -0.00040 -0.00031 -0.01888 D261 -3.12061 0.00003 -0.00022 0.00161 0.00139 -3.11922 D262 0.01668 0.00001 -0.00019 0.00085 0.00066 0.01735 D263 0.00388 0.00001 -0.00000 0.00034 0.00034 0.00422 D264 3.14118 -0.00001 0.00003 -0.00042 -0.00039 3.14079 D265 3.11890 -0.00001 -0.00015 0.00114 0.00099 3.11989 D266 -0.01581 -0.00002 -0.00080 0.00183 0.00102 -0.01479 D267 0.02008 0.00001 -0.00007 0.00031 0.00024 0.02033 D268 -3.11463 -0.00001 -0.00072 0.00100 0.00028 -3.11435 D269 -0.00755 -0.00000 -0.00003 -0.00019 -0.00022 -0.00776 D270 3.13665 0.00001 -0.00022 0.00063 0.00041 3.13706 D271 3.12724 0.00001 0.00061 -0.00086 -0.00025 3.12699 D272 -0.01174 0.00002 0.00043 -0.00005 0.00038 -0.01137 D273 -0.00667 0.00001 0.00012 0.00014 0.00026 -0.00641 D274 3.14102 0.00001 -0.00005 0.00071 0.00066 -3.14150 D275 3.13230 -0.00000 0.00031 -0.00068 -0.00037 3.13193 D276 -0.00319 0.00000 0.00014 -0.00011 0.00003 -0.00316 D277 0.00841 -0.00001 -0.00010 -0.00022 -0.00032 0.00809 D278 -3.12888 0.00001 -0.00013 0.00054 0.00041 -3.12847 D279 -3.13931 -0.00002 0.00007 -0.00079 -0.00072 -3.14002 D280 0.00660 -0.00000 0.00004 -0.00003 0.00001 0.00661 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.046926 0.001800 NO RMS Displacement 0.006879 0.001200 NO Predicted change in Energy=-5.436012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661107 -0.000001 0.000016 2 6 0 -0.054029 1.198777 -0.207517 3 6 0 -1.461435 1.180199 -0.227252 4 6 0 -2.174586 0.000015 0.000021 5 6 0 -1.461448 -1.180175 0.227296 6 6 0 -0.054043 -1.198770 0.207551 7 7 0 0.604541 -2.424078 0.441944 8 6 0 0.566798 -3.553836 -0.395687 9 6 0 -0.018917 -3.709716 -1.648244 10 6 0 0.112101 -4.944246 -2.273286 11 6 0 0.814171 -5.996820 -1.670360 12 6 0 1.397797 -5.833477 -0.421352 13 6 0 1.273284 -4.604172 0.228980 14 6 0 1.728479 -4.109361 1.510122 15 6 0 1.288570 -2.772485 1.618186 16 6 0 1.491208 -2.024644 2.772123 17 6 0 2.185003 -2.625043 3.816393 18 6 0 2.655351 -3.941546 3.716974 19 6 0 2.424998 -4.691340 2.571030 20 1 0 2.770920 -5.716246 2.503932 21 1 0 3.193517 -4.380422 4.548657 22 1 0 2.360388 -2.062263 4.725683 23 1 0 1.119525 -1.013081 2.860059 24 1 0 1.940280 -6.647692 0.044881 25 1 0 0.899584 -6.946101 -2.185570 26 1 0 -0.339069 -5.091845 -3.247449 27 1 0 -0.560081 -2.903716 -2.126795 28 6 0 -2.185264 -2.368398 0.558803 29 7 0 -2.775805 -3.313797 0.847718 30 7 0 -3.585181 0.000022 0.000015 31 6 0 -4.403344 0.424452 1.056215 32 6 0 -4.042453 0.907728 2.309669 33 6 0 -5.067383 1.250264 3.184268 34 6 0 -6.414126 1.109848 2.820680 35 6 0 -6.764516 0.618782 1.569785 36 6 0 -5.753643 0.269003 0.672079 37 6 0 -5.753639 -0.268934 -0.672073 38 6 0 -4.403337 -0.424398 -1.056194 39 6 0 -4.042438 -0.907678 -2.309645 40 6 0 -5.067362 -1.250202 -3.184255 41 6 0 -6.414108 -1.109770 -2.820682 42 6 0 -6.764506 -0.618701 -1.569791 43 1 0 -7.806712 -0.506527 -1.294323 44 1 0 -7.188410 -1.385782 -3.526472 45 1 0 -4.817001 -1.631583 -4.167232 46 1 0 -3.004376 -1.013711 -2.598507 47 1 0 -7.806721 0.506621 1.294305 48 1 0 -7.188434 1.385870 3.526460 49 1 0 -4.817029 1.631643 4.167247 50 1 0 -3.004393 1.013748 2.598544 51 6 0 -2.185237 2.368432 -0.558754 52 7 0 -2.775803 3.313787 -0.847760 53 7 0 0.604572 2.424072 -0.441930 54 6 0 1.288590 2.772455 -1.618185 55 6 0 1.491193 2.024601 -2.772121 56 6 0 2.184984 2.624978 -3.816406 57 6 0 2.655360 3.941472 -3.717006 58 6 0 2.425041 4.691280 -2.571064 59 6 0 1.728528 4.109323 -1.510140 60 6 0 1.273363 4.604154 -0.228995 61 6 0 0.566866 3.553837 0.395692 62 6 0 -0.018826 3.709740 1.648257 63 6 0 0.112227 4.944273 2.273287 64 6 0 0.814308 5.996828 1.670341 65 6 0 1.397911 5.833462 0.421324 66 1 0 1.940403 6.647662 -0.044925 67 1 0 0.899748 6.946112 2.185540 68 1 0 -0.338926 5.091890 3.247455 69 1 0 -0.560000 2.903755 2.126823 70 1 0 2.770985 5.716179 -2.503980 71 1 0 3.193522 4.380330 -4.548701 72 1 0 2.360342 2.062188 -4.725695 73 1 0 1.119486 1.013046 -2.860045 74 7 0 2.074605 -0.000008 0.000008 75 6 0 2.900734 -0.614487 -0.957846 76 6 0 2.555992 -1.308094 -2.113047 77 6 0 3.585082 -1.798814 -2.907749 78 6 0 4.929632 -1.597121 -2.567725 79 6 0 5.268588 -0.889520 -1.422680 80 6 0 4.249972 -0.389632 -0.608764 81 6 0 4.249983 0.389598 0.608753 82 6 0 2.900752 0.614465 0.957852 83 6 0 2.556030 1.308077 2.113055 84 6 0 3.585135 1.798789 2.907744 85 6 0 4.929679 1.597082 2.567704 86 6 0 5.268614 0.889477 1.422655 87 1 0 6.308009 0.722293 1.164875 88 1 0 5.708634 1.992544 3.208680 89 1 0 3.338288 2.345837 3.810098 90 1 0 1.523766 1.460099 2.395539 91 1 0 6.307988 -0.722346 -1.164913 92 1 0 5.708575 -1.992589 -3.208712 93 1 0 3.338218 -2.345858 -3.810101 94 1 0 1.523722 -1.460106 -2.395518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531677 0.0436853 0.0332882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.2297147483 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.2115832232 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.63D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001289 -0.000000 0.000006 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162773868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 6786 268. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-14 for 4633 4596. Error on total polarization charges = 0.09871 SCF Done: E(RB3LYP) = -2482.49737796 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060023 0.000000223 0.000000405 2 6 -0.000033544 -0.000063065 0.000115519 3 6 0.000073589 -0.000080918 0.000114974 4 6 -0.000253830 0.000000618 -0.000000214 5 6 0.000075507 0.000082735 -0.000117309 6 6 -0.000033595 0.000062672 -0.000115855 7 7 -0.000181735 0.000064523 0.000155957 8 6 0.000008514 0.000024727 -0.000044106 9 6 0.000038302 -0.000002444 0.000018723 10 6 0.000005844 -0.000006310 -0.000003471 11 6 0.000007751 -0.000001904 0.000008040 12 6 -0.000027981 -0.000011146 -0.000000448 13 6 0.000014373 -0.000008518 -0.000005844 14 6 -0.000011117 0.000009964 0.000025638 15 6 0.000092889 -0.000056302 -0.000063167 16 6 0.000013077 -0.000039313 0.000040418 17 6 -0.000016581 -0.000015604 -0.000008414 18 6 0.000004435 0.000010516 -0.000002605 19 6 -0.000023091 0.000007577 0.000017883 20 1 0.000007355 0.000002951 -0.000001905 21 1 0.000005792 -0.000002462 0.000007647 22 1 -0.000001465 -0.000005139 0.000006650 23 1 0.000028610 0.000018097 0.000295337 24 1 0.000009062 0.000002417 0.000007068 25 1 -0.000002266 0.000007803 0.000003129 26 1 -0.000007306 0.000006954 0.000003908 27 1 -0.000022714 -0.000020233 -0.000009594 28 6 0.000046638 -0.000167024 -0.000015987 29 7 -0.000066203 0.000134729 0.000044325 30 7 0.000280155 -0.000000226 -0.000000403 31 6 -0.000106980 -0.000196022 -0.000044382 32 6 -0.000004159 0.000002390 0.000031180 33 6 0.000002879 0.000009814 -0.000000425 34 6 0.000000496 0.000009452 -0.000005229 35 6 -0.000005332 0.000041745 0.000012302 36 6 0.000035618 -0.000062748 0.000006184 37 6 0.000035557 0.000062754 -0.000006256 38 6 -0.000107094 0.000196137 0.000044504 39 6 -0.000004152 -0.000002398 -0.000031120 40 6 0.000002874 -0.000009796 0.000000407 41 6 0.000000496 -0.000009463 0.000005216 42 6 -0.000005338 -0.000041779 -0.000012300 43 1 -0.000002796 0.000005123 0.000006722 44 1 -0.000001885 0.000011183 -0.000002580 45 1 -0.000000686 0.000005967 -0.000005037 46 1 0.000000211 -0.000015175 0.000003363 47 1 -0.000002792 -0.000005114 -0.000006727 48 1 -0.000001886 -0.000011178 0.000002579 49 1 -0.000000687 -0.000005976 0.000005031 50 1 0.000000144 0.000015194 -0.000003368 51 6 0.000048869 0.000163534 0.000022546 52 7 -0.000067329 -0.000132681 -0.000047744 53 7 -0.000181428 -0.000064342 -0.000156222 54 6 0.000093040 0.000056232 0.000063386 55 6 0.000013290 0.000039504 -0.000040349 56 6 -0.000016516 0.000015566 0.000008373 57 6 0.000004400 -0.000010476 0.000002573 58 6 -0.000023149 -0.000007569 -0.000017856 59 6 -0.000011131 -0.000010071 -0.000025716 60 6 0.000014288 0.000008609 0.000005852 61 6 0.000008784 -0.000024667 0.000044253 62 6 0.000038490 0.000002362 -0.000018805 63 6 0.000005921 0.000006384 0.000003468 64 6 0.000007747 0.000001881 -0.000008096 65 6 -0.000027992 0.000011080 0.000000453 66 1 0.000009076 -0.000002434 -0.000007050 67 1 -0.000002270 -0.000007806 -0.000003129 68 1 -0.000007325 -0.000006979 -0.000003922 69 1 -0.000022649 0.000020154 0.000009567 70 1 0.000007392 -0.000002951 0.000001878 71 1 0.000005802 0.000002466 -0.000007641 72 1 -0.000001464 0.000005116 -0.000006672 73 1 0.000028811 -0.000018389 -0.000295559 74 7 -0.000026444 -0.000000265 -0.000000094 75 6 -0.000018741 -0.000042428 -0.000023136 76 6 0.000076793 0.000031921 0.000014446 77 6 -0.000003438 0.000022663 0.000006438 78 6 -0.000001786 -0.000010724 0.000002673 79 6 -0.000004397 0.000060176 0.000026866 80 6 0.000008126 0.000065299 0.000017019 81 6 0.000008142 -0.000065309 -0.000017006 82 6 -0.000018622 0.000042400 0.000023105 83 6 0.000076845 -0.000032164 -0.000014325 84 6 -0.000003471 -0.000022727 -0.000006465 85 6 -0.000001798 0.000010749 -0.000002663 86 6 -0.000004544 -0.000060166 -0.000026854 87 1 0.000005280 0.000015195 -0.000008693 88 1 0.000003051 -0.000000715 0.000003820 89 1 -0.000004240 -0.000004937 -0.000005591 90 1 0.000027751 0.000064169 0.000095590 91 1 0.000005285 -0.000015207 0.000008693 92 1 0.000003056 0.000000713 -0.000003812 93 1 -0.000004247 0.000004935 0.000005593 94 1 0.000027768 -0.000064110 -0.000095556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295559 RMS 0.000056247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440654 RMS 0.000074414 Search for a local minimum. Step number 6 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-05 DEPred=-5.44D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 2.1213D-01 6.9255D-02 Trust test= 2.48D+00 RLast= 2.31D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00842 0.01453 0.01549 0.01585 0.01616 Eigenvalues --- 0.01628 0.01635 0.01718 0.01746 0.01759 Eigenvalues --- 0.01761 0.01762 0.01769 0.01780 0.01801 Eigenvalues --- 0.01830 0.01850 0.01877 0.01890 0.01896 Eigenvalues --- 0.01897 0.01904 0.01913 0.01921 0.01929 Eigenvalues --- 0.01930 0.01938 0.01947 0.01948 0.01955 Eigenvalues --- 0.01971 0.01974 0.01980 0.01982 0.01983 Eigenvalues --- 0.02040 0.02052 0.02093 0.02108 0.02114 Eigenvalues --- 0.02122 0.02123 0.02124 0.02124 0.02126 Eigenvalues --- 0.02127 0.02128 0.02150 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02159 0.02161 Eigenvalues --- 0.02161 0.02163 0.02169 0.02187 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02196 Eigenvalues --- 0.02199 0.02199 0.02204 0.02206 0.02207 Eigenvalues --- 0.02208 0.02209 0.02211 0.02211 0.02212 Eigenvalues --- 0.02214 0.02217 0.02217 0.02217 0.02223 Eigenvalues --- 0.02227 0.02370 0.02502 0.04998 0.05000 Eigenvalues --- 0.05000 0.05194 0.10028 0.15722 0.15945 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16041 Eigenvalues --- 0.21974 0.21993 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22592 0.22594 Eigenvalues --- 0.22595 0.22597 0.22597 0.22597 0.22612 Eigenvalues --- 0.22647 0.23904 0.24348 0.24449 0.24478 Eigenvalues --- 0.24479 0.24493 0.24524 0.24551 0.24637 Eigenvalues --- 0.24741 0.24899 0.24927 0.24954 0.24955 Eigenvalues --- 0.24971 0.24978 0.24982 0.24984 0.24987 Eigenvalues --- 0.24992 0.24995 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25211 0.29507 0.31441 Eigenvalues --- 0.35525 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35606 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35694 Eigenvalues --- 0.35696 0.35759 0.35770 0.35783 0.35902 Eigenvalues --- 0.35948 0.36155 0.36467 0.36521 0.36565 Eigenvalues --- 0.36568 0.36593 0.36649 0.36736 0.37239 Eigenvalues --- 0.40118 0.40457 0.40461 0.40517 0.40882 Eigenvalues --- 0.40887 0.41030 0.42068 0.42563 0.42617 Eigenvalues --- 0.42673 0.42792 0.42803 0.42805 0.42819 Eigenvalues --- 0.42823 0.42972 0.43126 0.43141 0.43251 Eigenvalues --- 0.43600 0.43638 0.43700 0.43738 0.43879 Eigenvalues --- 0.43880 0.44026 0.44301 0.44596 0.44625 Eigenvalues --- 0.44636 0.44641 0.44658 0.44715 0.44786 Eigenvalues --- 0.44884 0.44941 0.45634 0.45649 0.46286 Eigenvalues --- 0.46299 0.46305 0.46307 0.46333 0.46338 Eigenvalues --- 0.46378 0.46415 0.46992 0.46998 0.47035 Eigenvalues --- 0.47037 0.47040 0.47041 0.47069 0.47079 Eigenvalues --- 0.47300 0.47398 0.47400 0.47421 0.47429 Eigenvalues --- 0.47481 0.47498 0.47625 0.48458 1.33195 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.81750981D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56198 -0.40303 -0.58681 0.16573 0.10348 RFO-DIIS coefs: 0.15865 Iteration 1 RMS(Cart)= 0.00415817 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66683 -0.00019 0.00020 0.00000 0.00020 2.66703 R2 2.66683 -0.00019 0.00020 -0.00000 0.00020 2.66703 R3 2.67113 -0.00015 -0.00032 0.00034 0.00002 2.67115 R4 2.66010 -0.00001 -0.00012 -0.00003 -0.00015 2.65996 R5 2.66582 -0.00004 -0.00025 0.00025 0.00000 2.66582 R6 2.64094 -0.00003 -0.00008 -0.00011 -0.00019 2.64075 R7 2.70282 0.00001 -0.00014 0.00007 -0.00007 2.70275 R8 2.64094 -0.00003 -0.00008 -0.00011 -0.00019 2.64075 R9 2.66564 0.00011 0.00064 0.00002 0.00065 2.66629 R10 2.66010 -0.00001 -0.00012 -0.00003 -0.00015 2.65996 R11 2.70282 0.00001 -0.00014 0.00007 -0.00008 2.70275 R12 2.66582 -0.00004 -0.00025 0.00025 0.00000 2.66582 R13 2.65868 0.00001 -0.00010 -0.00005 -0.00015 2.65853 R14 2.65426 -0.00034 0.00026 0.00001 0.00027 2.65453 R15 2.62954 0.00000 0.00003 -0.00010 -0.00007 2.62948 R16 2.66748 0.00010 0.00007 -0.00006 0.00001 2.66749 R17 2.62659 0.00001 0.00005 -0.00004 0.00001 2.62660 R18 2.04537 -0.00003 0.00009 -0.00010 -0.00001 2.04535 R19 2.64854 0.00001 -0.00001 -0.00004 -0.00005 2.64849 R20 2.04783 -0.00000 0.00003 -0.00004 -0.00001 2.04782 R21 2.62347 0.00000 0.00003 -0.00002 0.00002 2.62349 R22 2.04743 -0.00001 0.00003 -0.00005 -0.00002 2.04741 R23 2.63861 -0.00001 -0.00004 -0.00000 -0.00004 2.63857 R24 2.04807 -0.00001 0.00005 -0.00006 -0.00002 2.04805 R25 2.73414 0.00002 -0.00004 -0.00006 -0.00011 2.73404 R26 2.66742 -0.00015 0.00005 -0.00003 0.00003 2.66744 R27 2.63843 0.00001 -0.00000 -0.00001 -0.00001 2.63842 R28 2.62658 -0.00035 0.00003 -0.00011 -0.00007 2.62651 R29 2.62687 -0.00000 0.00007 -0.00000 0.00006 2.62694 R30 2.04330 0.00001 0.00011 -0.00014 -0.00003 2.04327 R31 2.64851 0.00004 0.00002 -0.00008 -0.00007 2.64844 R32 2.04780 -0.00000 0.00003 -0.00004 -0.00001 2.04778 R33 2.62423 0.00007 0.00001 -0.00002 -0.00001 2.62422 R34 2.04748 -0.00001 0.00003 -0.00005 -0.00002 2.04746 R35 2.04806 -0.00001 0.00005 -0.00006 -0.00001 2.04805 R36 2.17605 -0.00016 0.00028 -0.00033 -0.00005 2.17600 R37 2.64905 -0.00010 -0.00026 -0.00017 -0.00043 2.64862 R38 2.64905 -0.00010 -0.00026 -0.00017 -0.00043 2.64862 R39 2.62865 -0.00002 0.00005 -0.00006 -0.00001 2.62864 R40 2.66916 0.00003 0.00020 -0.00003 0.00017 2.66933 R41 2.62715 0.00000 0.00004 -0.00003 0.00001 2.62716 R42 2.04602 0.00000 0.00003 -0.00002 0.00002 2.04604 R43 2.64941 -0.00000 0.00001 -0.00002 -0.00001 2.64940 R44 2.04787 -0.00001 0.00004 -0.00006 -0.00001 2.04786 R45 2.62438 -0.00000 0.00001 -0.00001 -0.00000 2.62438 R46 2.04743 -0.00001 0.00003 -0.00005 -0.00002 2.04741 R47 2.63892 -0.00000 0.00003 -0.00002 0.00001 2.63892 R48 2.04812 -0.00000 0.00005 -0.00005 -0.00000 2.04812 R49 2.73594 -0.00001 -0.00011 0.00006 -0.00005 2.73589 R50 2.66916 0.00003 0.00020 -0.00003 0.00017 2.66933 R51 2.63892 -0.00000 0.00003 -0.00002 0.00001 2.63892 R52 2.62865 -0.00002 0.00005 -0.00006 -0.00001 2.62864 R53 2.62715 0.00000 0.00004 -0.00003 0.00001 2.62716 R54 2.04602 0.00000 0.00003 -0.00002 0.00002 2.04604 R55 2.64941 -0.00000 0.00001 -0.00002 -0.00001 2.64940 R56 2.04787 -0.00001 0.00004 -0.00006 -0.00001 2.04786 R57 2.62438 -0.00000 0.00001 -0.00001 -0.00000 2.62438 R58 2.04743 -0.00001 0.00003 -0.00005 -0.00002 2.04741 R59 2.04812 -0.00000 0.00005 -0.00005 -0.00000 2.04812 R60 2.17605 -0.00016 0.00028 -0.00033 -0.00005 2.17600 R61 2.65426 -0.00035 0.00026 0.00000 0.00027 2.65453 R62 2.65868 0.00001 -0.00010 -0.00005 -0.00015 2.65853 R63 2.62658 -0.00035 0.00003 -0.00011 -0.00007 2.62651 R64 2.66742 -0.00015 0.00005 -0.00003 0.00003 2.66744 R65 2.62688 -0.00000 0.00007 -0.00000 0.00006 2.62694 R66 2.04330 0.00001 0.00011 -0.00014 -0.00003 2.04327 R67 2.64851 0.00004 0.00002 -0.00008 -0.00007 2.64844 R68 2.04780 -0.00000 0.00003 -0.00004 -0.00001 2.04778 R69 2.62423 0.00007 0.00001 -0.00002 -0.00001 2.62422 R70 2.04748 -0.00001 0.00003 -0.00005 -0.00002 2.04746 R71 2.63843 0.00001 -0.00000 -0.00001 -0.00001 2.63842 R72 2.04806 -0.00001 0.00005 -0.00006 -0.00001 2.04805 R73 2.73414 0.00002 -0.00004 -0.00006 -0.00010 2.73404 R74 2.66748 0.00010 0.00007 -0.00006 0.00001 2.66749 R75 2.63861 -0.00001 -0.00004 -0.00000 -0.00004 2.63857 R76 2.62954 0.00000 0.00003 -0.00010 -0.00007 2.62948 R77 2.62659 0.00001 0.00005 -0.00004 0.00001 2.62660 R78 2.04537 -0.00003 0.00008 -0.00010 -0.00001 2.04535 R79 2.64854 0.00001 -0.00001 -0.00004 -0.00005 2.64849 R80 2.04783 -0.00000 0.00003 -0.00004 -0.00001 2.04782 R81 2.62347 0.00000 0.00003 -0.00002 0.00002 2.62349 R82 2.04743 -0.00001 0.00003 -0.00005 -0.00002 2.04741 R83 2.04807 -0.00001 0.00005 -0.00006 -0.00002 2.04805 R84 2.65744 -0.00015 -0.00005 0.00006 0.00001 2.65745 R85 2.65744 -0.00015 -0.00005 0.00005 0.00001 2.65745 R86 2.62830 -0.00006 0.00007 -0.00010 -0.00003 2.62827 R87 2.66770 -0.00002 0.00010 -0.00006 0.00004 2.66774 R88 2.62623 0.00000 0.00006 -0.00006 -0.00000 2.62623 R89 2.04272 0.00001 0.00004 -0.00010 -0.00006 2.04266 R90 2.64839 0.00003 -0.00002 -0.00004 -0.00007 2.64832 R91 2.04792 0.00000 0.00001 -0.00002 -0.00000 2.04792 R92 2.62306 0.00003 0.00001 -0.00004 -0.00003 2.62303 R93 2.04755 -0.00000 0.00003 -0.00005 -0.00001 2.04754 R94 2.63881 0.00001 0.00000 0.00001 0.00002 2.63882 R95 2.04819 -0.00001 0.00006 -0.00008 -0.00002 2.04817 R96 2.73165 0.00005 0.00000 -0.00010 -0.00010 2.73155 R97 2.66770 -0.00002 0.00010 -0.00006 0.00004 2.66774 R98 2.63881 0.00001 0.00000 0.00001 0.00002 2.63882 R99 2.62830 -0.00006 0.00007 -0.00011 -0.00003 2.62827 R100 2.62623 0.00000 0.00006 -0.00006 -0.00000 2.62623 R101 2.04272 0.00001 0.00004 -0.00010 -0.00006 2.04266 R102 2.64839 0.00003 -0.00002 -0.00004 -0.00007 2.64832 R103 2.04792 0.00000 0.00001 -0.00002 -0.00000 2.04792 R104 2.62306 0.00003 0.00001 -0.00004 -0.00003 2.62303 R105 2.04755 -0.00000 0.00003 -0.00005 -0.00001 2.04754 R106 2.04819 -0.00001 0.00006 -0.00008 -0.00002 2.04817 A1 2.07876 0.00011 0.00016 -0.00006 0.00010 2.07887 A2 2.10221 -0.00005 -0.00008 0.00003 -0.00005 2.10216 A3 2.10221 -0.00005 -0.00008 0.00003 -0.00005 2.10216 A4 2.09152 -0.00002 -0.00004 -0.00006 -0.00010 2.09142 A5 2.12430 -0.00014 -0.00028 0.00040 0.00013 2.12443 A6 2.06680 0.00016 0.00034 -0.00033 0.00000 2.06680 A7 2.11655 -0.00006 -0.00034 0.00014 -0.00020 2.11636 A8 2.09238 0.00001 0.00071 -0.00037 0.00034 2.09271 A9 2.07262 0.00005 -0.00031 0.00028 -0.00004 2.07259 A10 2.07055 0.00004 0.00064 -0.00019 0.00045 2.07100 A11 2.10632 -0.00002 -0.00032 0.00009 -0.00023 2.10609 A12 2.10632 -0.00002 -0.00032 0.00009 -0.00023 2.10609 A13 2.11655 -0.00006 -0.00034 0.00014 -0.00020 2.11636 A14 2.07262 0.00005 -0.00031 0.00028 -0.00004 2.07258 A15 2.09238 0.00001 0.00071 -0.00037 0.00034 2.09271 A16 2.09152 -0.00002 -0.00004 -0.00006 -0.00010 2.09142 A17 2.12431 -0.00015 -0.00028 0.00040 0.00012 2.12443 A18 2.06679 0.00016 0.00033 -0.00033 0.00001 2.06680 A19 2.19695 0.00044 0.00003 -0.00031 -0.00028 2.19666 A20 2.19193 -0.00043 -0.00031 0.00041 0.00010 2.19203 A21 1.88858 -0.00001 0.00004 -0.00022 -0.00012 1.88846 A22 2.26162 0.00008 0.00008 -0.00013 -0.00007 2.26154 A23 1.89717 -0.00006 -0.00009 0.00018 0.00013 1.89730 A24 2.12429 -0.00002 -0.00000 -0.00005 -0.00006 2.12423 A25 2.05399 -0.00001 -0.00004 0.00006 0.00002 2.05401 A26 2.12354 0.00000 0.00015 -0.00008 0.00007 2.12361 A27 2.10565 0.00000 -0.00011 0.00002 -0.00009 2.10556 A28 2.11859 0.00002 0.00005 -0.00002 0.00003 2.11863 A29 2.07828 -0.00001 -0.00007 0.00001 -0.00006 2.07822 A30 2.08631 -0.00001 0.00002 0.00001 0.00003 2.08633 A31 2.10511 0.00001 -0.00004 0.00000 -0.00004 2.10508 A32 2.08625 -0.00000 0.00006 -0.00003 0.00003 2.08628 A33 2.09182 -0.00001 -0.00002 0.00003 0.00001 2.09183 A34 2.07731 -0.00001 0.00003 -0.00004 -0.00001 2.07730 A35 2.10489 0.00001 0.00001 0.00000 0.00001 2.10490 A36 2.10098 0.00001 -0.00003 0.00004 0.00000 2.10098 A37 2.08705 0.00001 -0.00000 0.00005 0.00005 2.08710 A38 1.87008 -0.00002 0.00001 -0.00007 -0.00004 1.87004 A39 2.32602 0.00001 -0.00002 0.00002 -0.00001 2.32601 A40 1.86883 -0.00009 0.00007 -0.00004 0.00005 1.86888 A41 2.32846 0.00019 0.00000 -0.00006 -0.00007 2.32839 A42 2.08528 -0.00010 -0.00006 0.00008 0.00003 2.08531 A43 1.89927 0.00019 -0.00021 0.00013 -0.00005 1.89921 A44 2.25595 -0.00039 0.00011 0.00004 0.00012 2.25607 A45 2.12670 0.00021 0.00010 -0.00013 -0.00003 2.12667 A46 2.05336 -0.00000 -0.00013 0.00011 -0.00001 2.05336 A47 2.11854 -0.00029 0.00033 -0.00018 0.00015 2.11869 A48 2.11127 0.00029 -0.00021 0.00007 -0.00014 2.11113 A49 2.11755 -0.00008 0.00005 -0.00002 0.00004 2.11759 A50 2.07925 0.00004 -0.00012 0.00005 -0.00007 2.07918 A51 2.08638 0.00004 0.00007 -0.00004 0.00003 2.08640 A52 2.10603 0.00001 -0.00000 -0.00003 -0.00003 2.10600 A53 2.08602 -0.00001 0.00005 -0.00001 0.00004 2.08606 A54 2.09107 -0.00000 -0.00005 0.00004 -0.00001 2.09106 A55 2.07685 -0.00004 0.00001 -0.00001 0.00000 2.07685 A56 2.10177 0.00002 0.00001 0.00001 0.00002 2.10179 A57 2.10452 0.00001 -0.00003 0.00000 -0.00002 2.10449 A58 2.19400 -0.00002 -0.00008 -0.00006 -0.00015 2.19385 A59 2.19400 -0.00002 -0.00008 -0.00007 -0.00015 2.19385 A60 1.89518 0.00005 0.00017 0.00013 0.00030 1.89548 A61 2.25584 0.00000 0.00004 0.00001 0.00005 2.25588 A62 1.89624 -0.00001 -0.00005 -0.00004 -0.00010 1.89614 A63 2.13096 0.00001 0.00004 0.00005 0.00009 2.13105 A64 2.05016 -0.00000 -0.00003 -0.00003 -0.00006 2.05011 A65 2.12138 0.00001 0.00019 -0.00000 0.00019 2.12157 A66 2.11164 -0.00001 -0.00016 0.00003 -0.00013 2.11151 A67 2.11806 0.00000 0.00003 -0.00000 0.00003 2.11809 A68 2.07949 -0.00000 -0.00004 -0.00000 -0.00004 2.07945 A69 2.08563 0.00000 0.00001 0.00000 0.00001 2.08565 A70 2.10756 0.00000 -0.00001 0.00002 0.00001 2.10758 A71 2.08524 0.00000 0.00006 -0.00002 0.00005 2.08528 A72 2.09038 -0.00000 -0.00005 -0.00001 -0.00006 2.09032 A73 2.07711 0.00000 0.00008 -0.00003 0.00005 2.07717 A74 2.10384 -0.00000 -0.00009 0.00001 -0.00008 2.10376 A75 2.10224 0.00000 0.00001 0.00001 0.00003 2.10226 A76 2.08246 -0.00001 -0.00011 -0.00001 -0.00012 2.08234 A77 1.86856 -0.00002 -0.00003 -0.00002 -0.00005 1.86850 A78 2.33214 0.00003 0.00015 0.00004 0.00018 2.33232 A79 1.86856 -0.00002 -0.00003 -0.00002 -0.00005 1.86850 A80 2.33214 0.00003 0.00015 0.00004 0.00018 2.33232 A81 2.08246 -0.00001 -0.00011 -0.00002 -0.00012 2.08234 A82 1.89624 -0.00001 -0.00005 -0.00004 -0.00010 1.89614 A83 2.25584 0.00000 0.00004 0.00001 0.00005 2.25588 A84 2.13096 0.00001 0.00004 0.00005 0.00009 2.13105 A85 2.05016 -0.00000 -0.00003 -0.00003 -0.00006 2.05011 A86 2.12138 0.00001 0.00019 -0.00000 0.00019 2.12157 A87 2.11164 -0.00001 -0.00016 0.00003 -0.00013 2.11151 A88 2.11806 0.00000 0.00003 -0.00000 0.00003 2.11809 A89 2.07949 -0.00000 -0.00004 -0.00000 -0.00004 2.07945 A90 2.08563 0.00000 0.00001 0.00000 0.00001 2.08565 A91 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0.00016 -0.00004 3.12481 D202 -0.01401 -0.00000 -0.00038 0.00040 0.00002 -0.01399 D203 -0.00633 -0.00001 0.00022 -0.00025 -0.00003 -0.00636 D204 3.13800 -0.00000 0.00005 -0.00002 0.00003 3.13803 D205 3.12495 0.00002 -0.00027 -0.00019 -0.00045 3.12450 D206 -0.01724 0.00002 -0.00165 0.00069 -0.00096 -0.01819 D207 0.00111 -0.00001 -0.00033 0.00018 -0.00015 0.00096 D208 -3.14108 -0.00001 -0.00172 0.00106 -0.00066 3.14145 D209 -0.00530 0.00001 0.00012 -0.00012 -0.00000 -0.00530 D210 3.13687 0.00001 -0.00010 0.00032 0.00022 3.13709 D211 3.13688 -0.00000 0.00148 -0.00098 0.00050 3.13738 D212 -0.00413 0.00000 0.00127 -0.00055 0.00072 -0.00341 D213 0.00369 0.00000 0.00027 -0.00013 0.00014 0.00384 D214 -3.13923 0.00000 0.00004 0.00018 0.00022 -3.13901 D215 -3.13848 -0.00000 0.00049 -0.00057 -0.00008 -3.13856 D216 0.00178 -0.00000 0.00026 -0.00026 -0.00000 0.00178 D217 0.00227 -0.00000 -0.00044 0.00031 -0.00012 0.00215 D218 3.14112 -0.00001 -0.00026 0.00008 -0.00018 3.14094 D219 -3.13799 0.00000 -0.00021 0.00001 -0.00020 -3.13819 D220 0.00086 -0.00001 -0.00003 -0.00023 -0.00026 0.00060 D221 0.03732 -0.00003 0.00012 -0.00011 0.00001 0.03733 D222 3.14102 -0.00002 0.00021 -0.00042 -0.00021 3.14081 D223 -3.10427 -0.00003 0.00012 -0.00012 0.00001 -3.10427 D224 -0.00057 -0.00002 0.00021 -0.00042 -0.00021 -0.00079 D225 3.14102 -0.00002 0.00021 -0.00043 -0.00022 3.14080 D226 0.03732 -0.00003 0.00013 -0.00012 0.00000 0.03732 D227 -0.00058 -0.00002 0.00021 -0.00042 -0.00021 -0.00079 D228 -3.10428 -0.00003 0.00012 -0.00011 0.00001 -3.10427 D229 3.11989 -0.00002 0.00026 -0.00053 -0.00027 3.11962 D230 -0.01479 -0.00005 -0.00040 0.00033 -0.00007 -0.01486 D231 0.02033 -0.00003 0.00017 -0.00020 -0.00003 0.02030 D232 -3.11435 -0.00006 -0.00049 0.00066 0.00017 -3.11418 D233 -3.12627 0.00003 -0.00034 0.00059 0.00026 -3.12601 D234 0.00147 0.00005 -0.00053 0.00108 0.00055 0.00201 D235 -0.01888 0.00004 -0.00027 0.00032 0.00005 -0.01883 D236 3.10886 0.00005 -0.00046 0.00081 0.00034 3.10920 D237 -0.00776 0.00001 -0.00013 0.00018 0.00005 -0.00771 D238 3.13706 -0.00000 -0.00005 0.00022 0.00017 3.13723 D239 3.12699 0.00004 0.00053 -0.00067 -0.00015 3.12685 D240 -0.01137 0.00003 0.00061 -0.00063 -0.00003 -0.01139 D241 -0.00641 0.00001 0.00018 -0.00029 -0.00011 -0.00652 D242 -3.14150 -0.00001 0.00029 -0.00032 -0.00004 -3.14154 D243 3.13193 0.00002 0.00010 -0.00033 -0.00023 3.13171 D244 -0.00316 0.00000 0.00020 -0.00036 -0.00016 -0.00332 D245 0.00809 -0.00001 -0.00027 0.00040 0.00013 0.00822 D246 -3.12846 -0.00003 0.00016 -0.00037 -0.00021 -3.12867 D247 -3.14002 0.00001 -0.00037 0.00044 0.00006 -3.13996 D248 0.00661 -0.00001 0.00006 -0.00033 -0.00028 0.00633 D249 0.00422 -0.00001 0.00031 -0.00042 -0.00010 0.00412 D250 -3.11922 -0.00004 0.00057 -0.00105 -0.00048 -3.11970 D251 3.14079 0.00000 -0.00012 0.00035 0.00023 3.14102 D252 0.01735 -0.00002 0.00014 -0.00028 -0.00015 0.01720 D253 -0.00179 -0.00006 0.00065 -0.00132 -0.00067 -0.00246 D254 3.12331 -0.00004 0.00042 -0.00074 -0.00033 3.12298 D255 3.12331 -0.00004 0.00041 -0.00074 -0.00032 3.12298 D256 -0.03478 -0.00002 0.00018 -0.00016 0.00002 -0.03476 D257 0.00147 0.00005 -0.00053 0.00108 0.00055 0.00201 D258 3.10886 0.00005 -0.00046 0.00080 0.00034 3.10920 D259 -3.12627 0.00003 -0.00034 0.00059 0.00026 -3.12601 D260 -0.01888 0.00004 -0.00027 0.00032 0.00005 -0.01882 D261 -3.11922 -0.00004 0.00057 -0.00105 -0.00048 -3.11970 D262 0.01735 -0.00002 0.00014 -0.00028 -0.00015 0.01720 D263 0.00422 -0.00001 0.00031 -0.00041 -0.00010 0.00412 D264 3.14079 0.00000 -0.00012 0.00035 0.00023 3.14102 D265 3.11989 -0.00002 0.00026 -0.00054 -0.00027 3.11962 D266 -0.01479 -0.00005 -0.00040 0.00032 -0.00008 -0.01487 D267 0.02033 -0.00003 0.00017 -0.00020 -0.00003 0.02030 D268 -3.11435 -0.00006 -0.00049 0.00066 0.00017 -3.11418 D269 -0.00776 0.00001 -0.00013 0.00018 0.00005 -0.00771 D270 3.13706 -0.00000 -0.00005 0.00022 0.00017 3.13723 D271 3.12699 0.00004 0.00053 -0.00067 -0.00014 3.12685 D272 -0.01137 0.00003 0.00061 -0.00063 -0.00002 -0.01139 D273 -0.00641 0.00001 0.00018 -0.00029 -0.00011 -0.00652 D274 -3.14150 -0.00001 0.00029 -0.00032 -0.00004 -3.14154 D275 3.13193 0.00002 0.00010 -0.00033 -0.00023 3.13171 D276 -0.00316 0.00000 0.00020 -0.00036 -0.00016 -0.00332 D277 0.00809 -0.00001 -0.00027 0.00040 0.00013 0.00822 D278 -3.12847 -0.00003 0.00016 -0.00037 -0.00021 -3.12867 D279 -3.14002 0.00001 -0.00037 0.00044 0.00006 -3.13996 D280 0.00661 -0.00001 0.00006 -0.00033 -0.00028 0.00633 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.025476 0.001800 NO RMS Displacement 0.004159 0.001200 NO Predicted change in Energy=-4.727024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662263 0.000005 -0.000002 2 6 0 -0.052880 1.199023 -0.206828 3 6 0 -1.460200 1.180307 -0.226994 4 6 0 -2.173010 -0.000016 0.000003 5 6 0 -1.460181 -1.180329 0.226996 6 6 0 -0.052860 -1.199024 0.206826 7 7 0 0.605682 -2.424836 0.438692 8 6 0 0.566010 -3.553300 -0.400463 9 6 0 -0.019820 -3.706280 -1.653284 10 6 0 0.109445 -4.939971 -2.280359 11 6 0 0.809919 -5.994564 -1.679175 12 6 0 1.393557 -5.834178 -0.429779 13 6 0 1.270761 -4.605784 0.222556 14 6 0 1.726404 -4.113823 1.504573 15 6 0 1.288364 -2.776505 1.614915 16 6 0 1.492000 -2.030989 2.770135 17 6 0 2.184827 -2.634250 3.813442 18 6 0 2.653290 -3.951216 3.711800 19 6 0 2.422052 -4.698632 2.564488 20 1 0 2.766446 -5.723930 2.495677 21 1 0 3.190838 -4.392292 4.542705 22 1 0 2.361009 -2.073232 4.723658 23 1 0 1.122040 -1.018969 2.859872 24 1 0 1.934679 -6.649987 0.035225 25 1 0 0.894158 -6.943042 -2.196031 26 1 0 -0.341717 -5.085180 -3.254880 27 1 0 -0.560190 -2.898910 -2.130407 28 6 0 -2.184419 -2.368871 0.556257 29 7 0 -2.775820 -3.314307 0.843177 30 7 0 -3.583950 -0.000028 0.000005 31 6 0 -4.401811 0.417221 1.058997 32 6 0 -4.040745 0.894538 2.314677 33 6 0 -5.065607 1.232693 3.191064 34 6 0 -6.412385 1.094349 2.826834 35 6 0 -6.762933 0.610090 1.573333 36 6 0 -5.752221 0.264513 0.673814 37 6 0 -5.752217 -0.264599 -0.673806 38 6 0 -4.401805 -0.417287 -1.058989 39 6 0 -4.040731 -0.894597 -2.314669 40 6 0 -5.065588 -1.232765 -3.191058 41 6 0 -6.412368 -1.094442 -2.826828 42 6 0 -6.762924 -0.610190 -1.573327 43 1 0 -7.805189 -0.500107 -1.297244 44 1 0 -7.186620 -1.366924 -3.534029 45 1 0 -4.815105 -1.609225 -4.175891 46 1 0 -3.002676 -0.999641 -2.603952 47 1 0 -7.805197 0.499992 1.297250 48 1 0 -7.186641 1.366821 3.534034 49 1 0 -4.815130 1.609157 4.175897 50 1 0 -3.002692 0.999597 2.603959 51 6 0 -2.184455 2.368838 -0.556256 52 7 0 -2.775886 3.314287 -0.843073 53 7 0 0.605639 2.424847 -0.438698 54 6 0 1.288300 2.776529 -1.614930 55 6 0 1.491931 2.031018 -2.770155 56 6 0 2.184737 2.634293 -3.813468 57 6 0 2.653182 3.951265 -3.711828 58 6 0 2.421947 4.698675 -2.564512 59 6 0 1.726321 4.113853 -1.504590 60 6 0 1.270683 4.605806 -0.222568 61 6 0 0.565954 3.553310 0.400457 62 6 0 -0.019871 3.706279 1.653281 63 6 0 0.109379 4.939973 2.280356 64 6 0 0.809832 5.994577 1.679167 65 6 0 1.393464 5.834201 0.429767 66 1 0 1.934569 6.650019 -0.035241 67 1 0 0.894060 6.943056 2.196023 68 1 0 -0.341779 5.085174 3.254879 69 1 0 -0.560224 2.898901 2.130408 70 1 0 2.766327 5.723978 -2.495704 71 1 0 3.190714 4.392350 -4.542739 72 1 0 2.360916 2.073279 -4.723689 73 1 0 1.121983 1.018993 -2.859890 74 7 0 2.075773 0.000015 -0.000001 75 6 0 2.901970 -0.612178 -0.959267 76 6 0 2.557190 -1.303035 -2.116082 77 6 0 3.586241 -1.791613 -2.912153 78 6 0 4.930767 -1.590520 -2.571822 79 6 0 5.269774 -0.885594 -1.425161 80 6 0 4.251227 -0.387898 -0.609804 81 6 0 4.251221 0.387946 0.609810 82 6 0 2.901961 0.612215 0.959268 83 6 0 2.557171 1.303070 2.116081 84 6 0 3.586213 1.791655 2.912157 85 6 0 4.930743 1.590573 2.571832 86 6 0 5.269761 0.885650 1.425171 87 1 0 6.309194 0.719159 1.167136 88 1 0 5.709687 1.984333 3.213855 89 1 0 3.339359 2.336418 3.815888 90 1 0 1.524901 1.454416 2.398794 91 1 0 6.309205 -0.719094 -1.167121 92 1 0 5.709717 -1.984274 -3.213842 93 1 0 3.339395 -2.336377 -3.815886 94 1 0 1.524924 -1.454388 -2.398802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531455 0.0436834 0.0332943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8730.6943896821 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8730.6762503654 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001013 0.000000 -0.000007 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162508800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 4051 4022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 6.50D-14 for 4628 4591. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49738460 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119219 0.000000010 -0.000000331 2 6 -0.000119182 -0.000163621 0.000057188 3 6 0.000069807 -0.000132367 0.000013643 4 6 -0.000007564 -0.000000292 0.000000328 5 6 0.000069983 0.000131887 -0.000010774 6 6 -0.000119184 0.000163397 -0.000056919 7 7 -0.000184040 0.000043202 -0.000004097 8 6 -0.000031949 0.000013668 0.000015409 9 6 0.000064687 -0.000014489 0.000036784 10 6 0.000002243 0.000011585 0.000015716 11 6 -0.000007510 -0.000001301 -0.000004034 12 6 -0.000022229 -0.000018308 0.000008411 13 6 0.000019083 0.000005672 0.000006825 14 6 -0.000010342 0.000017958 -0.000004323 15 6 0.000061376 -0.000027249 0.000023811 16 6 -0.000005951 -0.000038427 0.000017727 17 6 -0.000003448 0.000007491 -0.000001563 18 6 -0.000009659 0.000006908 0.000006835 19 6 0.000002274 0.000000682 0.000009439 20 1 -0.000000885 -0.000000374 0.000004151 21 1 0.000007039 -0.000004784 -0.000000708 22 1 0.000000655 -0.000005650 -0.000000492 23 1 0.000034238 -0.000033580 0.000306191 24 1 0.000003187 -0.000001373 0.000006125 25 1 0.000003993 -0.000000329 0.000003909 26 1 0.000002627 -0.000002025 0.000002117 27 1 -0.000036693 -0.000008835 -0.000002781 28 6 0.000063867 -0.000138266 -0.000040851 29 7 -0.000058857 0.000088381 0.000029917 30 7 0.000017823 0.000000009 0.000000283 31 6 -0.000031435 -0.000040868 -0.000000626 32 6 -0.000000087 -0.000014818 0.000003348 33 6 -0.000001887 0.000002798 -0.000003717 34 6 0.000000220 0.000003503 -0.000000482 35 6 0.000007686 -0.000004071 0.000003840 36 6 0.000006806 0.000000134 -0.000012743 37 6 0.000006839 -0.000000132 0.000012780 38 6 -0.000031373 0.000040879 0.000000555 39 6 -0.000000116 0.000014867 -0.000003436 40 6 -0.000001848 -0.000002824 0.000003728 41 6 0.000000214 -0.000003503 0.000000505 42 6 0.000007680 0.000004097 -0.000003868 43 1 -0.000000590 -0.000000744 0.000000518 44 1 -0.000000127 0.000004312 0.000002983 45 1 0.000001290 0.000003638 0.000001286 46 1 -0.000001031 -0.000005005 -0.000005568 47 1 -0.000000590 0.000000740 -0.000000530 48 1 -0.000000126 -0.000004321 -0.000002991 49 1 0.000001289 -0.000003631 -0.000001289 50 1 -0.000000996 0.000005017 0.000005556 51 6 0.000065190 0.000139641 0.000033648 52 7 -0.000059549 -0.000089451 -0.000026230 53 7 -0.000184364 -0.000043298 0.000004430 54 6 0.000061194 0.000027278 -0.000023978 55 6 -0.000006156 0.000038196 -0.000017930 56 6 -0.000003510 -0.000007449 0.000001608 57 6 -0.000009653 -0.000006945 -0.000006799 58 6 0.000002314 -0.000000658 -0.000009465 59 6 -0.000010299 -0.000017923 0.000004383 60 6 0.000019133 -0.000005712 -0.000006822 61 6 -0.000032185 -0.000013736 -0.000015667 62 6 0.000064489 0.000014632 -0.000036655 63 6 0.000002163 -0.000011665 -0.000015733 64 6 -0.000007491 0.000001321 0.000004106 65 6 -0.000022185 0.000018350 -0.000008439 66 1 0.000003174 0.000001386 -0.000006142 67 1 0.000003996 0.000000327 -0.000003911 68 1 0.000002638 0.000002050 -0.000002100 69 1 -0.000036714 0.000008880 0.000002760 70 1 -0.000000907 0.000000371 -0.000004142 71 1 0.000007053 0.000004783 0.000000715 72 1 0.000000672 0.000005656 0.000000510 73 1 0.000034261 0.000033729 -0.000306105 74 7 -0.000097240 0.000000268 0.000000173 75 6 0.000001022 -0.000010362 -0.000007928 76 6 0.000085998 0.000040710 0.000030381 77 6 0.000012222 0.000018855 0.000015126 78 6 -0.000020784 0.000003777 0.000008476 79 6 -0.000008607 0.000043061 0.000005109 80 6 0.000020346 0.000000233 0.000016904 81 6 0.000020333 -0.000000237 -0.000016920 82 6 0.000000945 0.000010483 0.000008024 83 6 0.000085914 -0.000040413 -0.000030332 84 6 0.000012250 -0.000018781 -0.000015088 85 6 -0.000020776 -0.000003809 -0.000008489 86 6 -0.000008499 -0.000043069 -0.000005123 87 1 0.000001071 0.000001634 -0.000003716 88 1 0.000002054 0.000001859 -0.000002388 89 1 0.000002107 0.000001789 -0.000002629 90 1 0.000063345 0.000091585 0.000106940 91 1 0.000001068 -0.000001622 0.000003728 92 1 0.000002051 -0.000001855 0.000002385 93 1 0.000002123 -0.000001797 0.000002622 94 1 0.000063367 -0.000091719 -0.000107087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306191 RMS 0.000046681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391470 RMS 0.000077656 Search for a local minimum. Step number 7 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.64D-06 DEPred=-4.73D-08 R= 1.40D+02 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.1213D-01 5.9882D-02 Trust test= 1.40D+02 RLast= 2.00D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00673 0.01463 0.01549 0.01585 0.01629 Eigenvalues --- 0.01635 0.01644 0.01716 0.01746 0.01760 Eigenvalues --- 0.01761 0.01762 0.01769 0.01780 0.01798 Eigenvalues --- 0.01830 0.01850 0.01877 0.01892 0.01896 Eigenvalues --- 0.01898 0.01906 0.01918 0.01920 0.01929 Eigenvalues --- 0.01930 0.01938 0.01947 0.01948 0.01969 Eigenvalues --- 0.01971 0.01979 0.01982 0.01983 0.02012 Eigenvalues --- 0.02045 0.02052 0.02093 0.02116 0.02121 Eigenvalues --- 0.02122 0.02124 0.02124 0.02126 0.02128 Eigenvalues --- 0.02129 0.02135 0.02152 0.02153 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02157 0.02157 Eigenvalues --- 0.02158 0.02158 0.02159 0.02160 0.02161 Eigenvalues --- 0.02163 0.02167 0.02184 0.02189 0.02194 Eigenvalues --- 0.02194 0.02194 0.02195 0.02196 0.02196 Eigenvalues --- 0.02199 0.02202 0.02206 0.02206 0.02207 Eigenvalues --- 0.02208 0.02210 0.02211 0.02211 0.02212 Eigenvalues --- 0.02214 0.02217 0.02217 0.02223 0.02227 Eigenvalues --- 0.02234 0.02439 0.02610 0.05000 0.05000 Eigenvalues --- 0.05015 0.05309 0.09467 0.15778 0.15961 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16019 0.16041 Eigenvalues --- 0.21990 0.21994 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22592 0.22593 Eigenvalues --- 0.22595 0.22597 0.22597 0.22597 0.22616 Eigenvalues --- 0.22683 0.24202 0.24299 0.24450 0.24465 Eigenvalues --- 0.24479 0.24494 0.24524 0.24546 0.24728 Eigenvalues --- 0.24733 0.24927 0.24932 0.24957 0.24963 Eigenvalues --- 0.24970 0.24978 0.24984 0.24987 0.24988 Eigenvalues --- 0.24995 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25039 0.25349 0.29275 0.31711 Eigenvalues --- 0.35543 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35694 Eigenvalues --- 0.35696 0.35764 0.35770 0.35783 0.35902 Eigenvalues --- 0.35951 0.36298 0.36409 0.36521 0.36541 Eigenvalues --- 0.36564 0.36568 0.36592 0.36765 0.37243 Eigenvalues --- 0.40171 0.40457 0.40463 0.40538 0.40887 Eigenvalues --- 0.40971 0.41030 0.42078 0.42548 0.42573 Eigenvalues --- 0.42673 0.42780 0.42805 0.42819 0.42823 Eigenvalues --- 0.42840 0.42909 0.43126 0.43147 0.43282 Eigenvalues --- 0.43600 0.43636 0.43700 0.43738 0.43876 Eigenvalues --- 0.43879 0.44119 0.44301 0.44598 0.44624 Eigenvalues --- 0.44636 0.44643 0.44658 0.44741 0.44786 Eigenvalues --- 0.44904 0.44941 0.45649 0.45856 0.46300 Eigenvalues --- 0.46305 0.46307 0.46316 0.46338 0.46341 Eigenvalues --- 0.46378 0.46427 0.46991 0.46998 0.47009 Eigenvalues --- 0.47035 0.47037 0.47040 0.47072 0.47079 Eigenvalues --- 0.47341 0.47400 0.47400 0.47429 0.47431 Eigenvalues --- 0.47481 0.47498 0.47515 0.50821 1.33533 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.72078296D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35255 -0.41169 0.05886 -0.42012 0.13377 RFO-DIIS coefs: 0.11418 0.17245 Iteration 1 RMS(Cart)= 0.00205449 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66703 -0.00032 0.00011 -0.00016 -0.00006 2.66697 R2 2.66703 -0.00032 0.00011 -0.00016 -0.00005 2.66697 R3 2.67115 -0.00022 0.00002 -0.00002 0.00001 2.67115 R4 2.65996 0.00006 -0.00003 0.00007 0.00004 2.66000 R5 2.66582 0.00002 0.00003 0.00018 0.00021 2.66603 R6 2.64075 -0.00000 -0.00008 -0.00005 -0.00013 2.64061 R7 2.70275 0.00005 -0.00002 0.00007 0.00005 2.70280 R8 2.64075 -0.00000 -0.00008 -0.00005 -0.00013 2.64061 R9 2.66629 -0.00002 0.00019 -0.00006 0.00013 2.66642 R10 2.65996 0.00006 -0.00003 0.00007 0.00004 2.66000 R11 2.70275 0.00005 -0.00002 0.00007 0.00006 2.70280 R12 2.66582 0.00001 0.00003 0.00018 0.00021 2.66603 R13 2.65853 0.00007 -0.00004 0.00006 0.00003 2.65856 R14 2.65453 -0.00038 0.00010 -0.00002 0.00008 2.65461 R15 2.62948 0.00003 -0.00001 0.00002 0.00000 2.62948 R16 2.66749 0.00009 0.00001 -0.00000 0.00000 2.66750 R17 2.62660 0.00002 0.00001 0.00001 0.00002 2.62662 R18 2.04535 -0.00003 -0.00000 -0.00002 -0.00002 2.04533 R19 2.64849 0.00003 -0.00001 0.00001 -0.00000 2.64848 R20 2.04782 -0.00000 -0.00000 -0.00000 -0.00001 2.04782 R21 2.62349 -0.00000 0.00000 -0.00001 -0.00000 2.62348 R22 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04740 R23 2.63857 0.00000 -0.00001 0.00000 -0.00001 2.63856 R24 2.04805 0.00000 -0.00000 -0.00000 -0.00000 2.04805 R25 2.73404 0.00004 -0.00004 0.00001 -0.00004 2.73400 R26 2.66744 -0.00016 0.00001 -0.00003 -0.00002 2.66743 R27 2.63842 0.00002 -0.00000 0.00001 0.00001 2.63843 R28 2.62651 -0.00036 -0.00002 -0.00008 -0.00010 2.62641 R29 2.62694 -0.00002 0.00002 -0.00001 0.00001 2.62695 R30 2.04327 -0.00004 -0.00004 -0.00015 -0.00019 2.04308 R31 2.64844 0.00005 -0.00002 -0.00002 -0.00005 2.64839 R32 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R33 2.62422 0.00008 -0.00000 0.00002 0.00001 2.62423 R34 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00001 2.04804 R36 2.17600 -0.00011 -0.00001 -0.00006 -0.00007 2.17593 R37 2.64862 -0.00003 -0.00013 -0.00004 -0.00017 2.64845 R38 2.64862 -0.00003 -0.00013 -0.00004 -0.00017 2.64845 R39 2.62864 -0.00001 -0.00000 -0.00000 -0.00000 2.62864 R40 2.66933 0.00001 0.00006 0.00001 0.00007 2.66940 R41 2.62716 0.00000 0.00000 0.00001 0.00001 2.62717 R42 2.04604 -0.00000 0.00001 -0.00000 0.00001 2.04604 R43 2.64940 0.00000 0.00000 0.00001 0.00001 2.64941 R44 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R45 2.62438 0.00001 0.00000 0.00001 0.00001 2.62439 R46 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R47 2.63892 0.00000 0.00000 0.00000 0.00001 2.63893 R48 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.73589 0.00001 -0.00001 0.00004 0.00003 2.73592 R50 2.66933 0.00001 0.00006 0.00001 0.00007 2.66940 R51 2.63892 0.00000 0.00000 0.00000 0.00001 2.63893 R52 2.62864 -0.00001 -0.00000 -0.00000 -0.00000 2.62864 R53 2.62716 0.00000 0.00000 0.00001 0.00001 2.62717 R54 2.04604 -0.00000 0.00001 -0.00000 0.00001 2.04604 R55 2.64940 0.00000 0.00000 0.00001 0.00001 2.64941 R56 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R57 2.62438 0.00001 0.00000 0.00001 0.00001 2.62439 R58 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R60 2.17600 -0.00011 -0.00001 -0.00006 -0.00007 2.17593 R61 2.65453 -0.00038 0.00010 -0.00002 0.00008 2.65461 R62 2.65853 0.00007 -0.00004 0.00006 0.00003 2.65856 R63 2.62651 -0.00036 -0.00002 -0.00008 -0.00010 2.62641 R64 2.66744 -0.00016 0.00001 -0.00003 -0.00002 2.66743 R65 2.62694 -0.00002 0.00002 -0.00001 0.00001 2.62695 R66 2.04327 -0.00004 -0.00004 -0.00015 -0.00019 2.04308 R67 2.64844 0.00005 -0.00002 -0.00002 -0.00005 2.64839 R68 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R69 2.62422 0.00008 -0.00000 0.00002 0.00001 2.62423 R70 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R71 2.63842 0.00002 -0.00000 0.00001 0.00001 2.63843 R72 2.04805 -0.00000 -0.00000 -0.00000 -0.00001 2.04804 R73 2.73404 0.00004 -0.00004 0.00001 -0.00004 2.73400 R74 2.66749 0.00009 0.00001 -0.00000 0.00000 2.66750 R75 2.63857 0.00000 -0.00001 0.00000 -0.00001 2.63856 R76 2.62948 0.00003 -0.00001 0.00002 0.00000 2.62948 R77 2.62660 0.00002 0.00001 0.00001 0.00002 2.62662 R78 2.04535 -0.00003 -0.00000 -0.00002 -0.00002 2.04533 R79 2.64849 0.00003 -0.00001 0.00001 -0.00001 2.64848 R80 2.04782 -0.00000 -0.00000 -0.00000 -0.00001 2.04782 R81 2.62349 -0.00000 0.00001 -0.00001 -0.00000 2.62348 R82 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04740 R83 2.04805 0.00000 -0.00000 -0.00000 -0.00000 2.04805 R84 2.65745 -0.00020 0.00001 -0.00008 -0.00007 2.65738 R85 2.65745 -0.00020 0.00001 -0.00008 -0.00007 2.65738 R86 2.62827 -0.00005 -0.00001 -0.00002 -0.00003 2.62824 R87 2.66774 -0.00003 0.00001 -0.00003 -0.00001 2.66773 R88 2.62623 0.00001 0.00000 -0.00001 -0.00000 2.62623 R89 2.04266 0.00005 -0.00002 0.00003 0.00001 2.04267 R90 2.64832 0.00007 -0.00002 0.00005 0.00003 2.64835 R91 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R92 2.62303 0.00006 -0.00001 0.00003 0.00003 2.62306 R93 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R94 2.63882 0.00000 0.00001 0.00000 0.00001 2.63883 R95 2.04817 -0.00000 -0.00000 -0.00001 -0.00001 2.04816 R96 2.73155 0.00011 -0.00003 0.00007 0.00004 2.73159 R97 2.66774 -0.00003 0.00001 -0.00003 -0.00002 2.66773 R98 2.63882 0.00000 0.00001 0.00000 0.00001 2.63883 R99 2.62827 -0.00005 -0.00001 -0.00002 -0.00003 2.62824 R100 2.62623 0.00001 0.00000 -0.00001 -0.00000 2.62623 R101 2.04266 0.00005 -0.00002 0.00003 0.00001 2.04267 R102 2.64832 0.00007 -0.00002 0.00005 0.00003 2.64835 R103 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R104 2.62303 0.00006 -0.00001 0.00003 0.00003 2.62306 R105 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R106 2.04817 -0.00000 -0.00000 -0.00001 -0.00001 2.04816 A1 2.07887 0.00015 0.00002 0.00005 0.00007 2.07893 A2 2.10216 -0.00007 -0.00001 -0.00003 -0.00004 2.10212 A3 2.10216 -0.00007 -0.00001 -0.00002 -0.00003 2.10213 A4 2.09142 -0.00002 -0.00005 -0.00005 -0.00009 2.09133 A5 2.12443 -0.00021 0.00011 0.00002 0.00014 2.12457 A6 2.06680 0.00023 -0.00007 0.00004 -0.00003 2.06677 A7 2.11636 -0.00004 -0.00005 0.00007 0.00002 2.11638 A8 2.09271 -0.00001 0.00011 -0.00011 -0.00000 2.09271 A9 2.07259 0.00005 -0.00002 0.00005 0.00003 2.07261 A10 2.07100 -0.00003 0.00015 -0.00015 0.00000 2.07100 A11 2.10609 0.00002 -0.00007 0.00007 -0.00000 2.10609 A12 2.10609 0.00002 -0.00007 0.00007 -0.00000 2.10609 A13 2.11636 -0.00004 -0.00005 0.00007 0.00002 2.11638 A14 2.07258 0.00005 -0.00002 0.00005 0.00003 2.07261 A15 2.09271 -0.00001 0.00011 -0.00012 -0.00001 2.09271 A16 2.09142 -0.00002 -0.00005 -0.00005 -0.00009 2.09133 A17 2.12443 -0.00021 0.00011 0.00003 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3.13433 D131 -3.14115 -0.00000 0.00002 -0.00008 -0.00006 -3.14121 D132 -0.00611 0.00000 0.00048 0.00012 0.00061 -0.00551 D133 0.00202 -0.00001 -0.00021 0.00021 0.00000 0.00202 D134 -3.13359 -0.00001 -0.00063 0.00002 -0.00061 -3.13420 D135 -3.13359 -0.00001 -0.00063 0.00002 -0.00061 -3.13420 D136 0.01398 -0.00001 -0.00105 -0.00017 -0.00122 0.01277 D137 -0.00165 0.00001 0.00017 -0.00017 -0.00000 -0.00165 D138 -3.12888 -0.00000 -0.00063 -0.00029 -0.00092 -3.12980 D139 3.13498 0.00001 0.00052 -0.00001 0.00050 3.13548 D140 0.00775 -0.00000 -0.00028 -0.00014 -0.00042 0.00733 D141 3.13352 0.00001 0.00050 0.00031 0.00081 3.13433 D142 -0.00611 0.00000 0.00048 0.00012 0.00061 -0.00551 D143 -0.00152 0.00000 0.00004 0.00011 0.00014 -0.00137 D144 -3.14115 -0.00000 0.00002 -0.00008 -0.00006 -3.14121 D145 -3.13273 -0.00001 -0.00065 -0.00006 -0.00071 -3.13344 D146 0.00769 -0.00000 -0.00055 0.00000 -0.00055 0.00715 D147 -0.00872 -0.00000 0.00032 0.00010 0.00042 -0.00830 D148 3.13171 0.00001 0.00043 0.00015 0.00058 3.13229 D149 0.00372 0.00000 -0.00013 -0.00003 -0.00016 0.00356 D150 -3.13964 0.00000 -0.00007 0.00002 -0.00005 -3.13969 D151 -3.13671 -0.00001 -0.00024 -0.00008 -0.00032 -3.13703 D152 0.00311 -0.00001 -0.00017 -0.00004 -0.00021 0.00290 D153 0.00222 -0.00000 -0.00010 -0.00000 -0.00010 0.00212 D154 3.14126 -0.00000 -0.00001 0.00004 0.00003 3.14129 D155 -3.13759 -0.00000 -0.00016 -0.00005 -0.00021 -3.13780 D156 0.00145 -0.00000 -0.00008 -0.00000 -0.00008 0.00136 D157 -0.00331 -0.00000 0.00014 -0.00004 0.00011 -0.00320 D158 3.13632 0.00000 0.00016 0.00015 0.00031 3.13663 D159 3.14085 -0.00000 0.00006 -0.00008 -0.00002 3.14083 D160 -0.00271 0.00000 0.00007 0.00011 0.00018 -0.00252 D161 -0.02149 -0.00004 -0.00079 -0.00049 -0.00125 -0.02274 D162 3.06649 -0.00000 -0.00050 -0.00051 -0.00099 3.06550 D163 -3.05068 -0.00007 0.00026 0.00009 0.00035 -3.05033 D164 0.03730 -0.00003 0.00054 0.00006 0.00061 0.03791 D165 -3.06904 0.00006 0.00050 0.00049 0.00102 -3.06802 D166 0.08876 0.00003 0.00065 0.00035 0.00102 0.08978 D167 -0.04022 0.00003 -0.00048 -0.00005 -0.00053 -0.04076 D168 3.11758 0.00000 -0.00034 -0.00018 -0.00053 3.11705 D169 3.11582 0.00002 0.00036 -0.00002 0.00035 3.11617 D170 -0.02073 -0.00001 0.00032 0.00015 0.00047 -0.02026 D171 0.03397 -0.00002 0.00005 0.00001 0.00005 0.03403 D172 -3.10257 -0.00005 0.00001 0.00017 0.00017 -3.10240 D173 -3.12909 0.00001 -0.00035 0.00002 -0.00034 -3.12943 D174 -0.02003 0.00002 -0.00040 -0.00005 -0.00045 -0.02049 D175 -0.03636 0.00002 -0.00009 0.00000 -0.00009 -0.03645 D176 3.07270 0.00003 -0.00014 -0.00008 -0.00021 3.07249 D177 -0.00900 0.00001 0.00001 0.00003 0.00004 -0.00896 D178 3.13684 0.00000 -0.00003 0.00013 0.00010 3.13695 D179 3.12757 0.00004 0.00006 -0.00013 -0.00008 3.12749 D180 -0.00977 0.00003 0.00002 -0.00003 -0.00002 -0.00979 D181 -0.01370 0.00001 -0.00002 -0.00008 -0.00010 -0.01380 D182 3.14058 0.00000 -0.00001 0.00008 0.00007 3.14065 D183 3.12363 0.00002 0.00002 -0.00018 -0.00016 3.12347 D184 -0.00528 0.00001 0.00003 -0.00002 0.00001 -0.00527 D185 0.01160 -0.00001 -0.00003 0.00008 0.00006 0.01165 D186 -3.11860 -0.00001 0.00011 0.00002 0.00013 -3.11847 D187 3.14047 -0.00000 -0.00004 -0.00007 -0.00012 3.14035 D188 0.01027 -0.00000 0.00010 -0.00014 -0.00004 0.01023 D189 0.01265 -0.00001 0.00008 -0.00005 0.00004 0.01269 D190 -3.08613 -0.00001 0.00014 0.00005 0.00019 -3.08594 D191 -3.14032 -0.00001 -0.00005 0.00002 -0.00004 -3.14036 D192 0.04408 -0.00001 0.00000 0.00012 0.00012 0.04420 D193 -0.00462 -0.00000 0.00010 0.00002 0.00012 -0.00450 D194 -3.13672 -0.00000 0.00014 0.00009 0.00023 -3.13649 D195 3.09799 -0.00000 0.00005 -0.00007 -0.00002 3.09797 D196 -0.03412 -0.00000 0.00009 0.00000 0.00009 -0.03402 D197 0.02752 -0.00002 0.00024 0.00002 0.00025 0.02778 D198 -3.12875 0.00001 0.00011 0.00014 0.00025 -3.12850 D199 -3.12201 -0.00002 0.00021 -0.00004 0.00016 -3.12185 D200 0.00489 0.00001 0.00008 0.00008 0.00016 0.00505 D201 3.12481 -0.00001 -0.00007 -0.00021 -0.00029 3.12452 D202 -0.01399 -0.00000 -0.00002 -0.00001 -0.00003 -0.01402 D203 -0.00636 -0.00001 -0.00003 -0.00014 -0.00017 -0.00653 D204 3.13803 0.00000 0.00002 0.00007 0.00009 3.13811 D205 3.12450 0.00003 -0.00022 0.00015 -0.00007 3.12444 D206 -0.01819 0.00003 -0.00036 0.00033 -0.00003 -0.01822 D207 0.00096 -0.00001 -0.00006 -0.00000 -0.00006 0.00089 D208 3.14145 -0.00000 -0.00020 0.00018 -0.00003 3.14142 D209 -0.00530 0.00000 -0.00000 -0.00002 -0.00002 -0.00533 D210 3.13709 -0.00000 0.00006 -0.00012 -0.00006 3.13703 D211 3.13738 -0.00000 0.00013 -0.00019 -0.00006 3.13732 D212 -0.00341 -0.00001 0.00020 -0.00029 -0.00009 -0.00350 D213 0.00384 -0.00000 0.00005 -0.00004 0.00001 0.00385 D214 -3.13901 -0.00001 0.00005 -0.00014 -0.00009 -3.13910 D215 -3.13856 0.00000 -0.00002 0.00006 0.00005 -3.13852 D216 0.00178 -0.00000 -0.00001 -0.00004 -0.00005 0.00173 D217 0.00215 0.00000 -0.00003 0.00012 0.00008 0.00223 D218 3.14094 -0.00001 -0.00008 -0.00009 -0.00017 3.14077 D219 -3.13819 0.00001 -0.00003 0.00022 0.00018 -3.13801 D220 0.00060 -0.00000 -0.00009 0.00001 -0.00007 0.00053 D221 0.03733 -0.00005 0.00002 -0.00026 -0.00024 0.03709 D222 3.14081 -0.00001 -0.00012 0.00007 -0.00005 3.14075 D223 -3.10427 -0.00005 0.00002 -0.00025 -0.00023 -3.10449 D224 -0.00079 -0.00001 -0.00012 0.00008 -0.00004 -0.00083 D225 3.14080 -0.00001 -0.00012 0.00008 -0.00004 3.14076 D226 0.03732 -0.00005 0.00002 -0.00024 -0.00023 0.03709 D227 -0.00079 -0.00001 -0.00012 0.00007 -0.00005 -0.00084 D228 -3.10427 -0.00005 0.00002 -0.00025 -0.00024 -3.10450 D229 3.11962 -0.00001 -0.00017 0.00011 -0.00005 3.11956 D230 -0.01486 -0.00006 -0.00010 -0.00016 -0.00026 -0.01512 D231 0.02030 -0.00004 -0.00002 -0.00024 -0.00026 0.02005 D232 -3.11418 -0.00009 0.00005 -0.00051 -0.00046 -3.11464 D233 -3.12601 0.00002 0.00014 -0.00000 0.00014 -3.12587 D234 0.00201 0.00003 0.00031 -0.00019 0.00011 0.00213 D235 -0.01883 0.00005 0.00002 0.00029 0.00031 -0.01852 D236 3.10920 0.00006 0.00018 0.00010 0.00028 3.10948 D237 -0.00771 0.00001 0.00004 0.00002 0.00005 -0.00766 D238 3.13723 -0.00001 0.00003 -0.00012 -0.00009 3.13714 D239 3.12685 0.00006 -0.00003 0.00029 0.00026 3.12710 D240 -0.01139 0.00004 -0.00004 0.00015 0.00011 -0.01128 D241 -0.00652 0.00002 -0.00006 0.00016 0.00010 -0.00642 D242 -3.14154 -0.00001 -0.00006 0.00000 -0.00005 3.14159 D243 3.13171 0.00004 -0.00006 0.00030 0.00025 3.13195 D244 -0.00332 0.00001 -0.00005 0.00015 0.00010 -0.00323 D245 0.00822 -0.00001 0.00006 -0.00012 -0.00005 0.00817 D246 -3.12867 -0.00003 -0.00009 -0.00001 -0.00010 -3.12877 D247 -3.13996 0.00001 0.00006 0.00004 0.00010 -3.13986 D248 0.00633 -0.00000 -0.00010 0.00015 0.00005 0.00638 D249 0.00412 -0.00002 -0.00004 -0.00010 -0.00015 0.00397 D250 -3.11970 -0.00003 -0.00025 0.00015 -0.00011 -3.11981 D251 3.14102 -0.00001 0.00011 -0.00021 -0.00010 3.14092 D252 0.01720 -0.00002 -0.00010 0.00004 -0.00006 0.01714 D253 -0.00246 -0.00004 -0.00037 0.00023 -0.00014 -0.00261 D254 3.12298 -0.00003 -0.00018 0.00001 -0.00017 3.12281 D255 3.12298 -0.00003 -0.00018 0.00000 -0.00018 3.12280 D256 -0.03476 -0.00002 0.00001 -0.00022 -0.00021 -0.03497 D257 0.00201 0.00003 0.00031 -0.00019 0.00012 0.00213 D258 3.10920 0.00006 0.00018 0.00010 0.00028 3.10949 D259 -3.12601 0.00002 0.00014 -0.00000 0.00014 -3.12587 D260 -0.01882 0.00005 0.00002 0.00029 0.00031 -0.01852 D261 -3.11970 -0.00003 -0.00025 0.00014 -0.00011 -3.11981 D262 0.01720 -0.00002 -0.00010 0.00004 -0.00006 0.01714 D263 0.00412 -0.00002 -0.00004 -0.00011 -0.00015 0.00397 D264 3.14102 -0.00001 0.00011 -0.00021 -0.00010 3.14092 D265 3.11962 -0.00001 -0.00017 0.00012 -0.00005 3.11956 D266 -0.01487 -0.00006 -0.00010 -0.00015 -0.00026 -0.01512 D267 0.02030 -0.00004 -0.00002 -0.00024 -0.00026 0.02004 D268 -3.11418 -0.00009 0.00005 -0.00051 -0.00046 -3.11464 D269 -0.00771 0.00001 0.00004 0.00002 0.00005 -0.00766 D270 3.13723 -0.00000 0.00003 -0.00012 -0.00009 3.13714 D271 3.12685 0.00006 -0.00003 0.00028 0.00025 3.12710 D272 -0.01139 0.00004 -0.00004 0.00014 0.00011 -0.01128 D273 -0.00652 0.00002 -0.00006 0.00016 0.00010 -0.00641 D274 -3.14154 -0.00001 -0.00006 0.00000 -0.00005 3.14159 D275 3.13171 0.00004 -0.00006 0.00030 0.00025 3.13195 D276 -0.00332 0.00001 -0.00005 0.00015 0.00009 -0.00323 D277 0.00822 -0.00001 0.00006 -0.00012 -0.00005 0.00817 D278 -3.12867 -0.00003 -0.00009 -0.00001 -0.00010 -3.12878 D279 -3.13996 0.00001 0.00006 0.00004 0.00010 -3.13986 D280 0.00633 -0.00000 -0.00010 0.00015 0.00005 0.00638 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.009286 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-4.909901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663035 -0.000009 0.000007 2 6 0 -0.052027 1.198924 -0.207389 3 6 0 -1.459356 1.180032 -0.228241 4 6 0 -2.172152 0.000025 0.000008 5 6 0 -1.459384 -1.179998 0.228260 6 6 0 -0.052056 -1.198926 0.207402 7 7 0 0.606392 -2.425075 0.438425 8 6 0 0.565156 -3.553185 -0.401154 9 6 0 -0.021318 -3.705018 -1.653816 10 6 0 0.106391 -4.938575 -2.281494 11 6 0 0.806002 -5.994168 -1.681067 12 6 0 1.390307 -5.834949 -0.431835 13 6 0 1.268959 -4.606746 0.221122 14 6 0 1.725349 -4.115970 1.503305 15 6 0 1.288543 -2.778331 1.614531 16 6 0 1.492963 -2.033905 2.770252 17 6 0 2.185325 -2.638441 3.813135 18 6 0 2.652657 -3.955710 3.710548 19 6 0 2.420599 -4.702125 2.562744 20 1 0 2.764004 -5.727703 2.493228 21 1 0 3.189811 -4.397852 4.541140 22 1 0 2.361967 -2.078209 4.723748 23 1 0 1.123817 -1.021756 2.860677 24 1 0 1.930626 -6.651574 0.032665 25 1 0 0.888964 -6.942531 -2.198335 26 1 0 -0.345345 -5.082897 -3.255876 27 1 0 -0.560986 -2.896872 -2.130395 28 6 0 -2.183651 -2.368296 0.558464 29 7 0 -2.774793 -3.313602 0.846198 30 7 0 -3.583158 0.000041 0.000007 31 6 0 -4.400892 0.417470 1.058906 32 6 0 -4.039723 0.895990 2.314097 33 6 0 -5.064545 1.234874 3.190258 34 6 0 -6.411349 1.096250 2.826213 35 6 0 -6.761996 0.611082 1.573083 36 6 0 -5.751352 0.264739 0.673777 37 6 0 -5.751357 -0.264599 -0.673770 38 6 0 -4.400900 -0.417366 -1.058894 39 6 0 -4.039739 -0.895892 -2.314085 40 6 0 -5.064567 -1.234749 -3.190250 41 6 0 -6.411369 -1.096091 -2.826208 42 6 0 -6.762007 -0.610915 -1.573080 43 1 0 -7.804296 -0.500860 -1.297076 44 1 0 -7.185585 -1.369154 -3.533222 45 1 0 -4.814046 -1.612118 -4.174724 46 1 0 -3.001673 -1.001487 -2.603137 47 1 0 -7.804287 0.501055 1.297076 48 1 0 -7.185561 1.369335 3.533224 49 1 0 -4.814017 1.612238 4.174732 50 1 0 -3.001655 1.001558 2.603152 51 6 0 -2.183597 2.368349 -0.558431 52 7 0 -2.774737 3.313636 -0.846230 53 7 0 0.606456 2.425053 -0.438423 54 6 0 1.288608 2.778281 -1.614537 55 6 0 1.492992 2.033845 -2.770258 56 6 0 2.185363 2.638356 -3.813151 57 6 0 2.652738 3.955610 -3.710573 58 6 0 2.420717 4.702036 -2.562768 59 6 0 1.725460 4.115906 -1.503320 60 6 0 1.269103 4.606701 -0.221132 61 6 0 0.565273 3.553165 0.401156 62 6 0 -0.021177 3.705020 1.653826 63 6 0 0.106583 4.938574 2.281500 64 6 0 0.806219 5.994143 1.681059 65 6 0 1.390501 5.834901 0.431820 66 1 0 1.930841 6.651508 -0.032690 67 1 0 0.889221 6.942505 2.198325 68 1 0 -0.345135 5.082914 3.255889 69 1 0 -0.560865 2.896893 2.130415 70 1 0 2.764157 5.727603 -2.493259 71 1 0 3.189897 4.397732 -4.541172 72 1 0 2.361976 2.078116 -4.723764 73 1 0 1.123811 1.021708 -2.860679 74 7 0 2.076547 -0.000020 0.000005 75 6 0 2.902672 -0.612403 -0.959146 76 6 0 2.557764 -1.303663 -2.115664 77 6 0 3.586747 -1.792323 -2.911768 78 6 0 4.931308 -1.590947 -2.571679 79 6 0 5.270414 -0.885761 -1.425188 80 6 0 4.251927 -0.388026 -0.609774 81 6 0 4.251934 0.387960 0.609777 82 6 0 2.902682 0.612356 0.959152 83 6 0 2.557785 1.303626 2.115667 84 6 0 3.586776 1.792276 2.911767 85 6 0 4.931334 1.590880 2.571677 86 6 0 5.270428 0.885685 1.425188 87 1 0 6.309870 0.719044 1.167302 88 1 0 5.710241 1.984738 3.213681 89 1 0 3.339874 2.337445 3.815240 90 1 0 1.525464 1.455369 2.397990 91 1 0 6.309858 -0.719134 -1.167304 92 1 0 5.710209 -1.984812 -3.213686 93 1 0 3.339836 -2.337484 -3.815243 94 1 0 1.525440 -1.455390 -2.397987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531299 0.0436925 0.0332912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8730.4362713538 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8730.4181332285 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000109 0.000000 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162420492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3860 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 6.74D-14 for 4646 4591. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49738515 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092251 0.000000176 0.000000398 2 6 -0.000105319 -0.000128155 0.000078269 3 6 0.000050285 -0.000064057 -0.000032038 4 6 0.000051325 0.000000345 -0.000000433 5 6 0.000051213 0.000065230 0.000030001 6 6 -0.000105355 0.000128460 -0.000078482 7 7 -0.000139431 0.000047575 -0.000046794 8 6 -0.000040202 0.000006776 0.000039812 9 6 0.000051377 -0.000019435 0.000037846 10 6 0.000001234 0.000014271 0.000010962 11 6 -0.000007090 -0.000002141 -0.000004370 12 6 -0.000004185 -0.000019183 0.000006720 13 6 0.000012319 0.000011548 0.000010659 14 6 -0.000002462 0.000008053 -0.000004636 15 6 0.000031613 -0.000014389 0.000046572 16 6 -0.000019877 -0.000037082 0.000011765 17 6 0.000001295 0.000012710 0.000002400 18 6 -0.000003891 -0.000004550 0.000007562 19 6 0.000005430 0.000004332 0.000008391 20 1 -0.000002398 -0.000002664 0.000007011 21 1 0.000003157 -0.000006387 0.000001972 22 1 0.000000368 -0.000004051 0.000001971 23 1 0.000040512 0.000023889 0.000299526 24 1 -0.000001670 -0.000000596 0.000007387 25 1 0.000001495 -0.000000123 0.000007219 26 1 0.000003447 -0.000000987 0.000003987 27 1 -0.000032038 -0.000006547 0.000000489 28 6 0.000004849 -0.000072383 -0.000020293 29 7 -0.000009173 0.000026936 0.000008764 30 7 -0.000081892 -0.000000005 -0.000000249 31 6 0.000009396 0.000027039 0.000004364 32 6 0.000012602 -0.000029180 -0.000008965 33 6 -0.000000831 -0.000002489 -0.000002429 34 6 -0.000001774 -0.000004026 0.000000276 35 6 0.000005271 -0.000003981 0.000004190 36 6 -0.000005444 0.000023683 -0.000007884 37 6 -0.000005479 -0.000023653 0.000007840 38 6 0.000009295 -0.000027044 -0.000004324 39 6 0.000012589 0.000029037 0.000009039 40 6 -0.000000850 0.000002515 0.000002406 41 6 -0.000001784 0.000004019 -0.000000292 42 6 0.000005267 0.000003953 -0.000004177 43 1 -0.000000395 0.000001088 -0.000000192 44 1 -0.000000160 0.000003226 0.000003533 45 1 0.000001250 0.000002932 0.000002438 46 1 0.000002065 0.000006168 -0.000007046 47 1 -0.000000392 -0.000001084 0.000000195 48 1 -0.000000165 -0.000003218 -0.000003532 49 1 0.000001245 -0.000002935 -0.000002435 50 1 0.000002001 -0.000006185 0.000007075 51 6 0.000005646 0.000070088 0.000025882 52 7 -0.000009718 -0.000025398 -0.000011509 53 7 -0.000139164 -0.000047291 0.000046409 54 6 0.000032051 0.000014422 -0.000046384 55 6 -0.000019591 0.000037435 -0.000011523 56 6 0.000001368 -0.000012764 -0.000002443 57 6 -0.000003928 0.000004583 -0.000007610 58 6 0.000005349 -0.000004365 -0.000008377 59 6 -0.000002537 -0.000008129 0.000004543 60 6 0.000012247 -0.000011541 -0.000010697 61 6 -0.000039563 -0.000006611 -0.000039330 62 6 0.000051692 0.000019429 -0.000037781 63 6 0.000001375 -0.000014217 -0.000010920 64 6 -0.000007164 0.000002108 0.000004283 65 6 -0.000004266 0.000019117 -0.000006739 66 1 -0.000001641 0.000000579 -0.000007354 67 1 0.000001502 0.000000133 -0.000007209 68 1 0.000003414 0.000000948 -0.000004016 69 1 -0.000031909 0.000006513 -0.000000438 70 1 -0.000002352 0.000002672 -0.000007030 71 1 0.000003166 0.000006394 -0.000001967 72 1 0.000000346 0.000004030 -0.000002000 73 1 0.000040735 -0.000024239 -0.000299951 74 7 -0.000071764 -0.000000473 -0.000000020 75 6 0.000003071 -0.000004589 -0.000022192 76 6 0.000090455 0.000053610 0.000043389 77 6 0.000002896 0.000015088 0.000008952 78 6 -0.000015955 0.000002060 0.000003409 79 6 -0.000001656 0.000035955 0.000006037 80 6 0.000007690 0.000006346 0.000017346 81 6 0.000007704 -0.000006299 -0.000017295 82 6 0.000003170 0.000004396 0.000021918 83 6 0.000090410 -0.000054205 -0.000043399 84 6 0.000002885 -0.000015242 -0.000009014 85 6 -0.000015967 -0.000002009 -0.000003360 86 6 -0.000001821 -0.000035905 -0.000006025 87 1 -0.000002266 0.000003376 -0.000004494 88 1 0.000000952 -0.000001039 -0.000004465 89 1 0.000000620 -0.000001771 -0.000004471 90 1 0.000056057 0.000078033 0.000090712 91 1 -0.000002260 -0.000003404 0.000004473 92 1 0.000000957 0.000001034 0.000004470 93 1 0.000000613 0.000001790 0.000004484 94 1 0.000056256 -0.000078081 -0.000090765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299951 RMS 0.000040169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454336 RMS 0.000081082 Search for a local minimum. Step number 8 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.51D-07 DEPred=-4.91D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.15D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00712 0.01430 0.01549 0.01585 0.01601 Eigenvalues --- 0.01630 0.01635 0.01722 0.01746 0.01760 Eigenvalues --- 0.01762 0.01762 0.01769 0.01774 0.01787 Eigenvalues --- 0.01830 0.01850 0.01886 0.01892 0.01894 Eigenvalues --- 0.01896 0.01907 0.01916 0.01929 0.01930 Eigenvalues --- 0.01938 0.01938 0.01947 0.01948 0.01956 Eigenvalues --- 0.01971 0.01979 0.01982 0.01983 0.02007 Eigenvalues --- 0.02051 0.02072 0.02093 0.02118 0.02120 Eigenvalues --- 0.02122 0.02122 0.02124 0.02126 0.02126 Eigenvalues --- 0.02128 0.02137 0.02152 0.02153 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02157 0.02157 Eigenvalues --- 0.02158 0.02158 0.02159 0.02160 0.02161 Eigenvalues --- 0.02163 0.02167 0.02180 0.02189 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02197 Eigenvalues --- 0.02199 0.02199 0.02204 0.02206 0.02208 Eigenvalues --- 0.02208 0.02209 0.02211 0.02211 0.02212 Eigenvalues --- 0.02217 0.02217 0.02218 0.02223 0.02227 Eigenvalues --- 0.02239 0.02394 0.02658 0.05000 0.05001 Eigenvalues --- 0.05005 0.05434 0.10324 0.15689 0.15974 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16013 0.16050 Eigenvalues --- 0.21973 0.21994 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22003 0.22570 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22598 0.22604 Eigenvalues --- 0.22630 0.24141 0.24314 0.24359 0.24449 Eigenvalues --- 0.24480 0.24494 0.24524 0.24567 0.24585 Eigenvalues --- 0.24721 0.24882 0.24927 0.24958 0.24962 Eigenvalues --- 0.24971 0.24978 0.24983 0.24988 0.24995 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25019 0.25042 0.25331 0.26872 0.31245 Eigenvalues --- 0.35529 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35696 0.35761 0.35770 0.35783 0.35876 Eigenvalues --- 0.35902 0.35994 0.36436 0.36521 0.36526 Eigenvalues --- 0.36564 0.36568 0.36592 0.36864 0.36919 Eigenvalues --- 0.40265 0.40457 0.40465 0.40526 0.40887 Eigenvalues --- 0.40901 0.41030 0.42412 0.42525 0.42607 Eigenvalues --- 0.42673 0.42764 0.42805 0.42819 0.42823 Eigenvalues --- 0.42851 0.42934 0.43126 0.43151 0.43455 Eigenvalues --- 0.43600 0.43670 0.43699 0.43738 0.43872 Eigenvalues --- 0.43879 0.44025 0.44302 0.44598 0.44627 Eigenvalues --- 0.44636 0.44643 0.44658 0.44675 0.44758 Eigenvalues --- 0.44786 0.44941 0.45122 0.45649 0.46298 Eigenvalues --- 0.46305 0.46307 0.46311 0.46325 0.46338 Eigenvalues --- 0.46353 0.46378 0.46989 0.46998 0.47035 Eigenvalues --- 0.47035 0.47040 0.47041 0.47074 0.47079 Eigenvalues --- 0.47379 0.47400 0.47415 0.47429 0.47434 Eigenvalues --- 0.47481 0.47498 0.47499 0.50298 1.32399 Eigenvalues --- 1.34636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.80627499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43338 -0.39475 -0.13358 0.05847 -0.38818 RFO-DIIS coefs: 0.12842 0.11082 0.18542 Iteration 1 RMS(Cart)= 0.00165480 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 -0.00033 -0.00008 -0.00004 -0.00012 2.66685 R2 2.66697 -0.00033 -0.00007 -0.00005 -0.00012 2.66685 R3 2.67115 -0.00021 0.00007 0.00001 0.00008 2.67123 R4 2.66000 0.00005 0.00003 0.00005 0.00008 2.66008 R5 2.66603 -0.00005 0.00013 0.00005 0.00018 2.66621 R6 2.64061 0.00005 -0.00004 0.00003 -0.00001 2.64060 R7 2.70280 0.00004 0.00005 0.00003 0.00008 2.70288 R8 2.64061 0.00005 -0.00004 0.00003 -0.00001 2.64060 R9 2.66642 -0.00004 -0.00004 -0.00006 -0.00010 2.66632 R10 2.66000 0.00005 0.00003 0.00006 0.00008 2.66008 R11 2.70280 0.00004 0.00005 0.00003 0.00008 2.70288 R12 2.66603 -0.00004 0.00013 0.00005 0.00018 2.66621 R13 2.65856 0.00007 0.00002 0.00007 0.00009 2.65865 R14 2.65461 -0.00041 -0.00002 0.00001 -0.00001 2.65460 R15 2.62948 0.00003 -0.00002 0.00003 0.00002 2.62950 R16 2.66750 0.00009 -0.00002 0.00001 -0.00001 2.66749 R17 2.62662 0.00001 -0.00000 0.00001 0.00001 2.62663 R18 2.04533 -0.00002 -0.00003 0.00001 -0.00001 2.04532 R19 2.64848 0.00003 0.00000 0.00001 0.00001 2.64849 R20 2.04782 -0.00000 -0.00001 0.00001 -0.00000 2.04781 R21 2.62348 -0.00000 -0.00000 -0.00000 -0.00001 2.62347 R22 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04741 R23 2.63856 0.00000 0.00000 0.00000 0.00000 2.63856 R24 2.04805 0.00000 -0.00001 0.00002 0.00000 2.04805 R25 2.73400 0.00005 -0.00000 0.00000 -0.00000 2.73400 R26 2.66743 -0.00016 -0.00003 0.00001 -0.00001 2.66741 R27 2.63843 0.00001 0.00000 0.00000 0.00001 2.63843 R28 2.62641 -0.00033 -0.00006 0.00001 -0.00005 2.62637 R29 2.62695 -0.00002 -0.00001 -0.00001 -0.00002 2.62693 R30 2.04308 0.00002 -0.00009 -0.00004 -0.00013 2.04295 R31 2.64839 0.00006 -0.00002 0.00001 -0.00002 2.64838 R32 2.04778 0.00000 -0.00001 0.00001 0.00000 2.04779 R33 2.62423 0.00008 0.00001 0.00000 0.00001 2.62424 R34 2.04746 0.00000 -0.00001 0.00001 0.00000 2.04747 R35 2.04804 -0.00000 -0.00002 0.00001 -0.00000 2.04804 R36 2.17593 -0.00003 -0.00010 0.00006 -0.00004 2.17589 R37 2.64845 0.00002 -0.00004 0.00005 0.00001 2.64846 R38 2.64845 0.00002 -0.00004 0.00005 0.00001 2.64846 R39 2.62864 -0.00001 -0.00001 0.00000 -0.00001 2.62863 R40 2.66940 -0.00000 -0.00001 0.00001 -0.00000 2.66940 R41 2.62717 0.00000 -0.00001 0.00001 0.00000 2.62717 R42 2.04604 -0.00000 -0.00001 -0.00001 -0.00001 2.04603 R43 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R44 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R45 2.62439 -0.00000 0.00000 0.00000 0.00001 2.62440 R46 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04741 R47 2.63893 -0.00000 -0.00000 0.00000 -0.00000 2.63893 R48 2.04811 -0.00000 -0.00001 0.00001 -0.00000 2.04811 R49 2.73592 0.00000 0.00003 -0.00001 0.00002 2.73594 R50 2.66940 -0.00000 -0.00001 0.00001 -0.00000 2.66940 R51 2.63893 -0.00000 -0.00000 0.00000 -0.00000 2.63893 R52 2.62864 -0.00001 -0.00001 0.00000 -0.00001 2.62863 R53 2.62717 0.00000 -0.00001 0.00001 0.00000 2.62717 R54 2.04604 -0.00000 -0.00001 -0.00001 -0.00001 2.04603 R55 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R56 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R57 2.62439 -0.00000 0.00000 0.00000 0.00001 2.62440 R58 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04741 R59 2.04811 -0.00000 -0.00001 0.00001 -0.00000 2.04811 R60 2.17593 -0.00003 -0.00010 0.00006 -0.00004 2.17589 R61 2.65461 -0.00041 -0.00002 0.00001 -0.00001 2.65460 R62 2.65856 0.00007 0.00002 0.00007 0.00009 2.65865 R63 2.62641 -0.00033 -0.00006 0.00001 -0.00005 2.62636 R64 2.66743 -0.00016 -0.00003 0.00001 -0.00001 2.66741 R65 2.62695 -0.00002 -0.00001 -0.00001 -0.00002 2.62693 R66 2.04308 0.00002 -0.00009 -0.00003 -0.00013 2.04295 R67 2.64839 0.00006 -0.00002 0.00001 -0.00001 2.64838 R68 2.04778 0.00000 -0.00001 0.00001 0.00000 2.04779 R69 2.62423 0.00008 0.00001 0.00000 0.00001 2.62424 R70 2.04746 0.00000 -0.00001 0.00001 0.00000 2.04747 R71 2.63843 0.00001 0.00000 0.00000 0.00001 2.63843 R72 2.04804 -0.00000 -0.00002 0.00001 -0.00000 2.04804 R73 2.73400 0.00005 -0.00000 0.00000 -0.00000 2.73400 R74 2.66750 0.00009 -0.00002 0.00001 -0.00001 2.66749 R75 2.63856 0.00000 0.00000 0.00000 0.00000 2.63856 R76 2.62948 0.00003 -0.00002 0.00003 0.00002 2.62950 R77 2.62662 0.00001 -0.00000 0.00001 0.00001 2.62663 R78 2.04533 -0.00002 -0.00003 0.00001 -0.00001 2.04532 R79 2.64848 0.00003 0.00000 0.00001 0.00001 2.64849 R80 2.04782 -0.00000 -0.00001 0.00001 -0.00000 2.04781 R81 2.62348 -0.00000 -0.00000 -0.00000 -0.00001 2.62347 R82 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04741 R83 2.04805 0.00000 -0.00001 0.00002 0.00000 2.04805 R84 2.65738 -0.00019 -0.00002 -0.00005 -0.00008 2.65730 R85 2.65738 -0.00019 -0.00002 -0.00005 -0.00008 2.65730 R86 2.62824 -0.00003 -0.00003 0.00003 -0.00000 2.62824 R87 2.66773 -0.00002 -0.00003 0.00002 -0.00001 2.66772 R88 2.62623 0.00001 -0.00002 0.00002 -0.00000 2.62623 R89 2.04267 0.00004 -0.00001 0.00004 0.00003 2.04270 R90 2.64835 0.00006 0.00001 0.00002 0.00003 2.64839 R91 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R92 2.62306 0.00005 0.00001 0.00001 0.00002 2.62308 R93 2.04753 0.00000 -0.00001 0.00001 0.00000 2.04754 R94 2.63883 0.00000 0.00000 0.00000 0.00000 2.63883 R95 2.04816 0.00000 -0.00002 0.00002 -0.00000 2.04816 R96 2.73159 0.00010 0.00001 0.00004 0.00005 2.73164 R97 2.66773 -0.00002 -0.00003 0.00002 -0.00001 2.66772 R98 2.63883 0.00000 0.00000 0.00000 0.00001 2.63883 R99 2.62824 -0.00004 -0.00003 0.00003 -0.00000 2.62824 R100 2.62623 0.00001 -0.00002 0.00002 -0.00000 2.62623 R101 2.04267 0.00004 -0.00001 0.00004 0.00003 2.04270 R102 2.64835 0.00006 0.00001 0.00002 0.00003 2.64839 R103 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R104 2.62306 0.00005 0.00001 0.00001 0.00002 2.62308 R105 2.04753 0.00000 -0.00001 0.00001 0.00000 2.04754 R106 2.04816 0.00000 -0.00002 0.00002 -0.00000 2.04816 A1 2.07893 0.00015 0.00000 0.00009 0.00009 2.07903 A2 2.10212 -0.00007 -0.00000 -0.00003 -0.00004 2.10209 A3 2.10213 -0.00008 0.00000 -0.00006 -0.00006 2.10207 A4 2.09133 -0.00000 -0.00004 -0.00003 -0.00006 2.09127 A5 2.12457 -0.00027 0.00009 -0.00004 0.00006 2.12463 A6 2.06677 0.00027 -0.00006 0.00007 0.00001 2.06678 A7 2.11638 -0.00006 0.00007 -0.00003 0.00004 2.11642 A8 2.09271 -0.00000 -0.00014 0.00002 -0.00012 2.09259 A9 2.07261 0.00006 0.00008 -0.00002 0.00007 2.07268 A10 2.07100 -0.00004 -0.00012 0.00004 -0.00007 2.07093 A11 2.10609 0.00002 0.00006 -0.00002 0.00004 2.10613 A12 2.10609 0.00002 0.00006 -0.00002 0.00004 2.10613 A13 2.11638 -0.00006 0.00007 -0.00003 0.00004 2.11642 A14 2.07261 0.00006 0.00009 -0.00002 0.00007 2.07268 A15 2.09271 0.00000 -0.00014 0.00002 -0.00012 2.09259 A16 2.09133 -0.00000 -0.00004 -0.00003 -0.00006 2.09127 A17 2.12458 -0.00027 0.00009 -0.00005 0.00004 2.12462 A18 2.06677 0.00027 -0.00007 0.00009 0.00002 2.06679 A19 2.19631 0.00044 -0.00016 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-0.00015 -0.00011 -0.00561 D133 0.00202 -0.00001 -0.00006 -0.00014 -0.00019 0.00183 D134 -3.13420 -0.00000 -0.00007 -0.00004 -0.00011 -3.13431 D135 -3.13420 -0.00000 -0.00007 -0.00004 -0.00011 -3.13431 D136 0.01277 0.00000 -0.00008 0.00005 -0.00003 0.01274 D137 -0.00165 0.00001 0.00005 0.00011 0.00016 -0.00149 D138 -3.12980 0.00001 -0.00013 0.00033 0.00021 -3.12959 D139 3.13548 0.00000 0.00006 0.00003 0.00009 3.13557 D140 0.00733 0.00001 -0.00012 0.00026 0.00014 0.00747 D141 3.13433 -0.00000 0.00008 -0.00022 -0.00013 3.13419 D142 -0.00551 -0.00000 0.00004 -0.00015 -0.00011 -0.00561 D143 -0.00137 -0.00000 0.00007 -0.00012 -0.00004 -0.00142 D144 -3.14121 -0.00000 0.00003 -0.00005 -0.00002 -3.14122 D145 -3.13344 -0.00000 -0.00013 0.00005 -0.00009 -3.13353 D146 0.00715 0.00000 0.00001 -0.00001 0.00000 0.00715 D147 -0.00830 -0.00001 0.00008 -0.00023 -0.00015 -0.00845 D148 3.13229 -0.00000 0.00023 -0.00029 -0.00006 3.13223 D149 0.00356 0.00000 0.00000 0.00006 0.00007 0.00363 D150 -3.13969 0.00000 0.00002 0.00006 0.00009 -3.13960 D151 -3.13703 -0.00000 -0.00014 0.00012 -0.00002 -3.13705 D152 0.00290 -0.00000 -0.00012 0.00012 -0.00000 0.00290 D153 0.00212 0.00000 -0.00005 0.00007 0.00002 0.00215 D154 3.14129 -0.00000 -0.00003 0.00001 -0.00002 3.14126 D155 -3.13780 0.00000 -0.00007 0.00007 0.00000 -3.13780 D156 0.00136 -0.00000 -0.00005 0.00001 -0.00004 0.00132 D157 -0.00320 -0.00000 0.00001 -0.00004 -0.00004 -0.00324 D158 3.13663 -0.00000 0.00005 -0.00011 -0.00006 3.13657 D159 3.14083 -0.00000 -0.00001 0.00002 0.00001 3.14084 D160 -0.00252 -0.00000 0.00004 -0.00005 -0.00001 -0.00254 D161 -0.02274 -0.00004 -0.00044 -0.00040 -0.00082 -0.02356 D162 3.06550 0.00000 -0.00029 -0.00038 -0.00064 3.06486 D163 -3.05033 -0.00009 0.00002 -0.00011 -0.00008 -3.05041 D164 0.03791 -0.00005 0.00017 -0.00008 0.00010 0.03801 D165 -3.06802 0.00007 0.00029 0.00036 0.00068 -3.06735 D166 0.08978 0.00004 0.00029 0.00032 0.00063 0.09041 D167 -0.04076 0.00005 -0.00010 0.00009 -0.00001 -0.04077 D168 3.11705 0.00001 -0.00009 0.00005 -0.00005 3.11700 D169 3.11617 0.00001 0.00009 0.00002 0.00012 3.11628 D170 -0.02026 -0.00002 0.00001 0.00013 0.00013 -0.02012 D171 0.03403 -0.00003 -0.00007 -0.00001 -0.00009 0.03394 D172 -3.10240 -0.00006 -0.00016 0.00009 -0.00007 -3.10247 D173 -3.12943 0.00002 -0.00005 -0.00004 -0.00009 -3.12951 D174 -0.02049 0.00003 -0.00019 0.00004 -0.00015 -0.02064 D175 -0.03645 0.00003 0.00009 -0.00001 0.00008 -0.03637 D176 3.07249 0.00005 -0.00006 0.00007 0.00002 3.07251 D177 -0.00896 0.00001 0.00002 0.00003 0.00005 -0.00891 D178 3.13695 0.00000 0.00004 0.00003 0.00007 3.13702 D179 3.12749 0.00004 0.00011 -0.00008 0.00003 3.12752 D180 -0.00979 0.00003 0.00013 -0.00008 0.00005 -0.00974 D181 -0.01380 0.00001 0.00002 -0.00002 0.00000 -0.01379 D182 3.14065 -0.00000 0.00005 0.00002 0.00007 3.14072 D183 3.12347 0.00002 -0.00001 -0.00002 -0.00002 3.12345 D184 -0.00527 0.00001 0.00002 0.00002 0.00004 -0.00522 D185 0.01165 -0.00001 -0.00001 -0.00000 -0.00001 0.01164 D186 -3.11847 -0.00002 0.00002 -0.00004 -0.00003 -3.11850 D187 3.14035 0.00000 -0.00003 -0.00004 -0.00008 3.14027 D188 0.01023 -0.00000 -0.00001 -0.00008 -0.00010 0.01014 D189 0.01269 -0.00001 -0.00004 0.00002 -0.00003 0.01266 D190 -3.08594 -0.00002 0.00014 -0.00008 0.00005 -3.08588 D191 -3.14036 -0.00001 -0.00007 0.00006 -0.00001 -3.14037 D192 0.04420 -0.00002 0.00012 -0.00004 0.00007 0.04427 D193 -0.00450 -0.00001 0.00013 0.00002 0.00014 -0.00435 D194 -3.13649 -0.00001 0.00007 0.00008 0.00015 -3.13634 D195 3.09797 0.00000 -0.00004 0.00011 0.00007 3.09804 D196 -0.03402 0.00000 -0.00009 0.00017 0.00008 -0.03395 D197 0.02778 -0.00003 -0.00001 -0.00007 -0.00008 0.02769 D198 -3.12850 0.00001 -0.00002 -0.00003 -0.00004 -3.12855 D199 -3.12185 -0.00003 0.00003 -0.00012 -0.00009 -3.12194 D200 0.00505 0.00001 0.00003 -0.00008 -0.00005 0.00500 D201 3.12452 -0.00000 -0.00005 -0.00000 -0.00006 3.12446 D202 -0.01402 -0.00000 0.00008 -0.00007 0.00001 -0.01401 D203 -0.00653 -0.00000 -0.00011 0.00007 -0.00005 -0.00657 D204 3.13811 -0.00000 0.00002 -0.00000 0.00002 3.13814 D205 3.12444 0.00003 0.00004 0.00009 0.00013 3.12457 D206 -0.01822 0.00004 0.00032 0.00003 0.00035 -0.01787 D207 0.00089 -0.00001 0.00004 0.00004 0.00008 0.00098 D208 3.14142 -0.00000 0.00033 -0.00002 0.00030 -3.14146 D209 -0.00533 0.00001 -0.00004 0.00001 -0.00002 -0.00534 D210 3.13703 0.00000 0.00001 -0.00011 -0.00010 3.13694 D211 3.13732 -0.00000 -0.00031 0.00008 -0.00024 3.13709 D212 -0.00350 -0.00001 -0.00027 -0.00005 -0.00031 -0.00382 D213 0.00385 -0.00000 -0.00005 -0.00003 -0.00008 0.00377 D214 -3.13910 -0.00000 -0.00003 -0.00006 -0.00009 -3.13918 D215 -3.13852 0.00000 -0.00010 0.00010 0.00000 -3.13851 D216 0.00173 0.00000 -0.00008 0.00006 -0.00001 0.00172 D217 0.00223 -0.00000 0.00012 -0.00001 0.00011 0.00234 D218 3.14077 -0.00000 -0.00001 0.00006 0.00004 3.14081 D219 -3.13801 0.00000 0.00010 0.00002 0.00012 -3.13788 D220 0.00053 0.00000 -0.00004 0.00009 0.00005 0.00058 D221 0.03709 -0.00003 -0.00011 0.00000 -0.00010 0.03699 D222 3.14075 -0.00001 -0.00005 0.00000 -0.00005 3.14070 D223 -3.10449 -0.00003 -0.00010 -0.00002 -0.00012 -3.10462 D224 -0.00083 -0.00001 -0.00005 -0.00002 -0.00007 -0.00090 D225 3.14076 -0.00001 -0.00005 -0.00001 -0.00006 3.14070 D226 0.03709 -0.00003 -0.00010 -0.00001 -0.00011 0.03698 D227 -0.00084 -0.00001 -0.00005 0.00001 -0.00004 -0.00088 D228 -3.10450 -0.00003 -0.00011 0.00002 -0.00009 -3.10460 D229 3.11956 -0.00001 -0.00006 0.00002 -0.00005 3.11952 D230 -0.01512 -0.00005 0.00001 -0.00018 -0.00017 -0.01529 D231 0.02005 -0.00003 -0.00013 0.00002 -0.00010 0.01994 D232 -3.11464 -0.00007 -0.00005 -0.00018 -0.00023 -3.11487 D233 -3.12587 0.00002 0.00012 -0.00002 0.00010 -3.12577 D234 0.00213 0.00003 0.00013 0.00002 0.00015 0.00228 D235 -0.01852 0.00003 0.00017 -0.00003 0.00014 -0.01837 D236 3.10948 0.00004 0.00018 0.00002 0.00020 3.10968 D237 -0.00766 0.00001 0.00004 -0.00001 0.00002 -0.00763 D238 3.13714 -0.00000 -0.00001 -0.00009 -0.00010 3.13704 D239 3.12710 0.00005 -0.00003 0.00018 0.00015 3.12725 D240 -0.01128 0.00004 -0.00009 0.00011 0.00002 -0.01126 D241 -0.00642 0.00001 0.00000 0.00001 0.00001 -0.00640 D242 3.14159 -0.00001 -0.00006 0.00000 -0.00006 3.14153 D243 3.13195 0.00003 0.00005 0.00009 0.00014 3.13209 D244 -0.00323 0.00001 -0.00001 0.00008 0.00006 -0.00316 D245 0.00817 -0.00001 0.00004 -0.00001 0.00003 0.00819 D246 -3.12877 -0.00002 -0.00007 -0.00001 -0.00007 -3.12885 D247 -3.13986 0.00001 0.00011 -0.00001 0.00010 -3.13976 D248 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00639 D249 0.00397 -0.00001 -0.00012 0.00002 -0.00010 0.00387 D250 -3.11981 -0.00002 -0.00014 -0.00004 -0.00018 -3.11999 D251 3.14092 -0.00000 -0.00002 0.00001 -0.00000 3.14092 D252 0.01714 -0.00002 -0.00003 -0.00005 -0.00008 0.01707 D253 -0.00261 -0.00004 -0.00016 -0.00002 -0.00018 -0.00278 D254 3.12281 -0.00003 -0.00015 0.00002 -0.00012 3.12268 D255 3.12280 -0.00003 -0.00015 0.00004 -0.00011 3.12269 D256 -0.03497 -0.00002 -0.00013 0.00008 -0.00006 -0.03503 D257 0.00213 0.00003 0.00013 0.00001 0.00014 0.00227 D258 3.10949 0.00004 0.00018 -0.00000 0.00018 3.10967 D259 -3.12587 0.00002 0.00012 -0.00003 0.00009 -3.12578 D260 -0.01852 0.00003 0.00017 -0.00004 0.00013 -0.01838 D261 -3.11981 -0.00002 -0.00014 -0.00002 -0.00016 -3.11997 D262 0.01714 -0.00001 -0.00003 -0.00003 -0.00006 0.01707 D263 0.00397 -0.00001 -0.00012 0.00002 -0.00010 0.00387 D264 3.14092 -0.00000 -0.00002 0.00001 -0.00000 3.14092 D265 3.11956 -0.00001 -0.00006 0.00002 -0.00004 3.11952 D266 -0.01512 -0.00005 0.00001 -0.00018 -0.00017 -0.01529 D267 0.02004 -0.00003 -0.00013 0.00003 -0.00009 0.01995 D268 -3.11464 -0.00007 -0.00005 -0.00017 -0.00022 -3.11486 D269 -0.00766 0.00001 0.00004 -0.00002 0.00002 -0.00763 D270 3.13714 -0.00000 -0.00001 -0.00009 -0.00010 3.13704 D271 3.12710 0.00005 -0.00004 0.00018 0.00015 3.12725 D272 -0.01128 0.00004 -0.00009 0.00011 0.00002 -0.01126 D273 -0.00641 0.00001 0.00000 0.00000 0.00001 -0.00641 D274 3.14159 -0.00001 -0.00006 0.00000 -0.00006 3.14153 D275 3.13195 0.00003 0.00005 0.00008 0.00014 3.13209 D276 -0.00323 0.00001 -0.00001 0.00008 0.00007 -0.00316 D277 0.00817 -0.00001 0.00004 -0.00001 0.00003 0.00820 D278 -3.12878 -0.00002 -0.00007 0.00000 -0.00006 -3.12884 D279 -3.13986 0.00001 0.00011 -0.00001 0.00010 -3.13976 D280 0.00638 -0.00000 0.00000 0.00000 0.00001 0.00639 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008695 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy=-2.325395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663370 0.000027 0.000022 2 6 0 -0.051651 1.198835 -0.207810 3 6 0 -1.459018 1.179814 -0.228942 4 6 0 -2.171810 -0.000050 0.000013 5 6 0 -1.458955 -1.179877 0.228968 6 6 0 -0.051586 -1.198821 0.207844 7 7 0 0.606964 -2.425071 0.438625 8 6 0 0.564849 -3.553078 -0.401130 9 6 0 -0.021993 -3.704402 -1.653691 10 6 0 0.104675 -4.938004 -2.281501 11 6 0 0.803656 -5.994154 -1.681310 12 6 0 1.388437 -5.835425 -0.432245 13 6 0 1.268088 -4.607190 0.220838 14 6 0 1.725160 -4.116871 1.502952 15 6 0 1.289139 -2.779010 1.614509 16 6 0 1.494423 -2.034976 2.770299 17 6 0 2.186695 -2.640058 3.812914 18 6 0 2.653195 -3.957585 3.709976 19 6 0 2.420356 -4.703639 2.562091 20 1 0 2.763140 -5.729404 2.492281 21 1 0 3.190255 -4.400217 4.540371 22 1 0 2.363895 -2.080081 4.723577 23 1 0 1.125928 -1.022680 2.860917 24 1 0 1.928307 -6.652461 0.032057 25 1 0 0.885740 -6.942563 -2.198637 26 1 0 -0.347441 -5.081967 -3.255758 27 1 0 -0.560990 -2.895762 -2.130174 28 6 0 -2.183029 -2.367973 0.560506 29 7 0 -2.774276 -3.312778 0.849587 30 7 0 -3.582763 -0.000091 0.000008 31 6 0 -4.400530 0.418528 1.058417 32 6 0 -4.039389 0.898393 2.313098 33 6 0 -5.064223 1.238385 3.188818 34 6 0 -6.411021 1.099455 2.824862 35 6 0 -6.761654 0.612836 1.572287 36 6 0 -5.750985 0.265379 0.673439 37 6 0 -5.750964 -0.265677 -0.673445 38 6 0 -4.400498 -0.418755 -1.058409 39 6 0 -4.039319 -0.898601 -2.313086 40 6 0 -5.064125 -1.238648 -3.188816 41 6 0 -6.410934 -1.099788 -2.824874 42 6 0 -6.761605 -0.613187 -1.572303 43 1 0 -7.803898 -0.502930 -1.296399 44 1 0 -7.185128 -1.373784 -3.531555 45 1 0 -4.813597 -1.617137 -4.172858 46 1 0 -3.001239 -1.004360 -2.602007 47 1 0 -7.803938 0.502524 1.296372 48 1 0 -7.185236 1.373411 3.531535 49 1 0 -4.813725 1.616888 4.172862 50 1 0 -3.001318 1.004207 2.602028 51 6 0 -2.183153 2.367868 -0.560498 52 7 0 -2.774440 3.312670 -0.849509 53 7 0 0.606824 2.425122 -0.438615 54 6 0 1.288981 2.779073 -1.614504 55 6 0 1.494318 2.035020 -2.770272 56 6 0 2.186561 2.640116 -3.812898 57 6 0 2.652981 3.957674 -3.709992 58 6 0 2.420088 4.703745 -2.562129 59 6 0 1.724918 4.116964 -1.502979 60 6 0 1.267802 4.607290 -0.220885 61 6 0 0.564618 3.553152 0.401104 62 6 0 -0.022260 3.704479 1.653648 63 6 0 0.104320 4.938107 2.281423 64 6 0 0.803249 5.994282 1.681214 65 6 0 1.388063 5.835552 0.432165 66 1 0 1.927889 6.652608 -0.032154 67 1 0 0.885265 6.942712 2.198514 68 1 0 -0.347824 5.082073 3.255667 69 1 0 -0.561217 2.895820 2.130144 70 1 0 2.762807 5.729534 -2.492344 71 1 0 3.190020 4.400316 -4.540394 72 1 0 2.363803 2.080124 -4.723544 73 1 0 1.125888 1.022698 -2.860863 74 7 0 2.076924 0.000054 0.000018 75 6 0 2.902998 -0.612436 -0.959047 76 6 0 2.558027 -1.303949 -2.115396 77 6 0 3.586988 -1.792636 -2.911509 78 6 0 4.931574 -1.591057 -2.571566 79 6 0 5.270723 -0.885653 -1.425211 80 6 0 4.252252 -0.387929 -0.609766 81 6 0 4.252244 0.388097 0.609792 82 6 0 2.902986 0.612558 0.959086 83 6 0 2.558003 1.304044 2.115447 84 6 0 3.586954 1.792758 2.911556 85 6 0 4.931544 1.591230 2.571597 86 6 0 5.270706 0.885848 1.425232 87 1 0 6.310156 0.719155 1.167414 88 1 0 5.710405 1.985201 3.213589 89 1 0 3.340007 2.338181 3.814864 90 1 0 1.525633 1.455976 2.397544 91 1 0 6.310170 -0.718926 -1.167401 92 1 0 5.710443 -1.985009 -3.213561 93 1 0 3.340051 -2.338077 -3.814809 94 1 0 1.525659 -1.455918 -2.397482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531229 0.0436977 0.0332880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8730.3000983032 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8730.2819626138 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000032 0.000001 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162332208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 5718 5522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6062. Iteration 1 A^-1*A deviation from orthogonality is 6.29D-14 for 4628 4591. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49738484 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032223 -0.000000361 0.000000430 2 6 -0.000085722 -0.000083581 0.000098129 3 6 0.000010851 -0.000007294 0.000001095 4 6 0.000025784 -0.000000342 0.000000357 5 6 0.000009724 0.000005484 0.000000931 6 6 -0.000085248 0.000084586 -0.000097625 7 7 -0.000093955 0.000054305 -0.000013038 8 6 -0.000033155 0.000003119 0.000033146 9 6 0.000036945 -0.000013749 0.000035590 10 6 0.000003070 0.000010578 0.000002470 11 6 -0.000004241 -0.000002472 -0.000000124 12 6 -0.000000482 -0.000015930 0.000005891 13 6 0.000001057 0.000013545 0.000008630 14 6 0.000010555 -0.000001347 0.000002971 15 6 0.000012262 -0.000008378 0.000036813 16 6 -0.000016956 -0.000037189 0.000014935 17 6 0.000001894 0.000007095 0.000004188 18 6 -0.000001578 -0.000009771 0.000007110 19 6 0.000002944 0.000008035 0.000006658 20 1 -0.000001082 -0.000003540 0.000007687 21 1 0.000000915 -0.000006850 0.000005468 22 1 0.000000055 -0.000003066 0.000004516 23 1 0.000046149 0.000062829 0.000292987 24 1 -0.000001548 0.000000141 0.000007566 25 1 -0.000000375 0.000001595 0.000008306 26 1 0.000000987 0.000003071 0.000006519 27 1 -0.000019146 -0.000008971 -0.000001086 28 6 -0.000001624 0.000000367 0.000005743 29 7 0.000003486 -0.000018642 0.000003489 30 7 -0.000053036 0.000000102 0.000000229 31 6 0.000015534 0.000031429 0.000001703 32 6 0.000012827 -0.000023554 -0.000003930 33 6 0.000000292 -0.000004420 -0.000001468 34 6 -0.000001289 -0.000005205 -0.000000956 35 6 0.000000468 -0.000006205 0.000000004 36 6 -0.000006684 0.000007859 -0.000002915 37 6 -0.000006697 -0.000007940 0.000002946 38 6 0.000015644 -0.000031259 -0.000001738 39 6 0.000012849 0.000023888 0.000003757 40 6 0.000000312 0.000004395 0.000001486 41 6 -0.000001260 0.000005207 0.000000982 42 6 0.000000462 0.000006214 -0.000000024 43 1 -0.000000342 0.000001354 -0.000000283 44 1 -0.000000117 0.000002064 0.000001445 45 1 0.000000004 0.000004671 0.000002358 46 1 0.000000655 0.000006483 -0.000002090 47 1 -0.000000344 -0.000001348 0.000000275 48 1 -0.000000100 -0.000002087 -0.000001443 49 1 0.000000021 -0.000004682 -0.000002370 50 1 0.000000702 -0.000006412 0.000001978 51 6 -0.000001554 0.000001451 -0.000011392 52 7 0.000003744 0.000017180 -0.000000557 53 7 -0.000094178 -0.000055381 0.000012668 54 6 0.000011205 0.000008126 -0.000036949 55 6 -0.000017288 0.000036835 -0.000015145 56 6 0.000001850 -0.000007035 -0.000004141 57 6 -0.000001554 0.000009681 -0.000007081 58 6 0.000003030 -0.000007969 -0.000006644 59 6 0.000010697 0.000001411 -0.000002780 60 6 0.000001197 -0.000013446 -0.000008612 61 6 -0.000034407 -0.000003474 -0.000034109 62 6 0.000036118 0.000013524 -0.000035814 63 6 0.000002774 -0.000010554 -0.000002632 64 6 -0.000004014 0.000002519 0.000000225 65 6 -0.000000275 0.000015952 -0.000005825 66 1 -0.000001592 -0.000000143 -0.000007610 67 1 -0.000000391 -0.000001634 -0.000008342 68 1 0.000001064 -0.000003021 -0.000006467 69 1 -0.000019428 0.000008772 0.000000774 70 1 -0.000001134 0.000003514 -0.000007677 71 1 0.000000917 0.000006850 -0.000005470 72 1 0.000000087 0.000003099 -0.000004477 73 1 0.000046110 -0.000062567 -0.000292406 74 7 -0.000029540 0.000000649 -0.000000369 75 6 -0.000002762 0.000000105 -0.000018244 76 6 0.000092088 0.000056858 0.000045799 77 6 -0.000004793 0.000010652 0.000001274 78 6 -0.000007605 0.000003641 0.000004534 79 6 0.000003800 0.000025941 0.000004982 80 6 -0.000000137 0.000006642 0.000003537 81 6 -0.000000198 -0.000006823 -0.000003696 82 6 -0.000002707 0.000000516 0.000019088 83 6 0.000092725 -0.000055875 -0.000045418 84 6 -0.000004852 -0.000010328 -0.000001189 85 6 -0.000007593 -0.000003762 -0.000004687 86 6 0.000003964 -0.000026137 -0.000005018 87 1 -0.000002947 0.000004239 -0.000006689 88 1 0.000000037 -0.000004276 -0.000004431 89 1 -0.000000995 -0.000004840 -0.000006424 90 1 0.000044742 0.000071032 0.000083595 91 1 -0.000002950 -0.000004169 0.000006761 92 1 0.000000026 0.000004310 0.000004443 93 1 -0.000000998 0.000004766 0.000006371 94 1 0.000044029 -0.000070652 -0.000083454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292987 RMS 0.000035032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506261 RMS 0.000082295 Search for a local minimum. Step number 9 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.17D-07 DEPred=-2.33D-07 R=-1.36D+00 Trust test=-1.36D+00 RLast= 4.34D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00720 0.01100 0.01529 0.01554 0.01585 Eigenvalues --- 0.01630 0.01635 0.01725 0.01738 0.01747 Eigenvalues --- 0.01761 0.01762 0.01764 0.01769 0.01782 Eigenvalues --- 0.01830 0.01849 0.01871 0.01892 0.01895 Eigenvalues --- 0.01896 0.01905 0.01915 0.01925 0.01929 Eigenvalues --- 0.01930 0.01938 0.01947 0.01948 0.01955 Eigenvalues --- 0.01971 0.01979 0.01982 0.01983 0.02030 Eigenvalues --- 0.02051 0.02092 0.02107 0.02117 0.02122 Eigenvalues --- 0.02122 0.02124 0.02126 0.02128 0.02129 Eigenvalues --- 0.02130 0.02142 0.02153 0.02153 0.02155 Eigenvalues --- 0.02156 0.02157 0.02157 0.02157 0.02157 Eigenvalues --- 0.02158 0.02158 0.02159 0.02160 0.02161 Eigenvalues --- 0.02163 0.02169 0.02187 0.02192 0.02194 Eigenvalues --- 0.02194 0.02194 0.02194 0.02196 0.02197 Eigenvalues --- 0.02199 0.02201 0.02206 0.02206 0.02208 Eigenvalues --- 0.02208 0.02210 0.02211 0.02211 0.02212 Eigenvalues --- 0.02217 0.02217 0.02220 0.02223 0.02227 Eigenvalues --- 0.02258 0.02557 0.02604 0.04995 0.05000 Eigenvalues --- 0.05010 0.05675 0.10029 0.15616 0.15960 Eigenvalues --- 0.15984 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16018 0.16060 Eigenvalues --- 0.21928 0.21994 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22004 0.22237 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22599 0.22604 Eigenvalues --- 0.22658 0.23100 0.24235 0.24325 0.24450 Eigenvalues --- 0.24480 0.24494 0.24524 0.24539 0.24703 Eigenvalues --- 0.24719 0.24808 0.24927 0.24958 0.24963 Eigenvalues --- 0.24967 0.24977 0.24978 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25033 0.25069 0.25445 0.25925 0.31184 Eigenvalues --- 0.35558 0.35564 0.35565 0.35572 0.35574 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35696 0.35765 0.35770 0.35783 0.35901 Eigenvalues --- 0.35941 0.36004 0.36489 0.36521 0.36547 Eigenvalues --- 0.36568 0.36570 0.36593 0.36769 0.36914 Eigenvalues --- 0.40180 0.40457 0.40457 0.40572 0.40856 Eigenvalues --- 0.40887 0.41030 0.42041 0.42559 0.42600 Eigenvalues --- 0.42673 0.42730 0.42800 0.42805 0.42820 Eigenvalues --- 0.42823 0.42945 0.43039 0.43126 0.43160 Eigenvalues --- 0.43600 0.43653 0.43699 0.43738 0.43873 Eigenvalues --- 0.43879 0.44073 0.44303 0.44564 0.44616 Eigenvalues --- 0.44636 0.44648 0.44658 0.44694 0.44785 Eigenvalues --- 0.44901 0.44941 0.45649 0.45757 0.46294 Eigenvalues --- 0.46300 0.46305 0.46307 0.46324 0.46338 Eigenvalues --- 0.46378 0.46449 0.46998 0.46998 0.47035 Eigenvalues --- 0.47038 0.47040 0.47066 0.47079 0.47090 Eigenvalues --- 0.47357 0.47400 0.47409 0.47429 0.47442 Eigenvalues --- 0.47481 0.47498 0.47615 0.48705 1.34636 Eigenvalues --- 1.35487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.83392378D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49687 0.08078 0.42234 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01701971 RMS(Int)= 0.00003201 Iteration 2 RMS(Cart)= 0.00010414 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66685 -0.00030 0.00008 -0.00101 -0.00093 2.66593 R2 2.66685 -0.00029 0.00008 -0.00101 -0.00093 2.66592 R3 2.67123 -0.00021 -0.00004 -0.00042 -0.00046 2.67077 R4 2.66008 0.00002 -0.00006 0.00025 0.00019 2.66027 R5 2.66621 -0.00011 -0.00018 0.00026 0.00008 2.66629 R6 2.64060 0.00007 0.00006 0.00003 0.00009 2.64069 R7 2.70288 0.00001 -0.00006 0.00025 0.00019 2.70307 R8 2.64060 0.00007 0.00006 0.00003 0.00009 2.64069 R9 2.66632 -0.00001 -0.00000 -0.00028 -0.00028 2.66604 R10 2.66008 0.00002 -0.00006 0.00025 0.00019 2.66027 R11 2.70288 0.00001 -0.00006 0.00025 0.00019 2.70307 R12 2.66621 -0.00011 -0.00018 0.00026 0.00008 2.66629 R13 2.65865 0.00006 -0.00006 0.00035 0.00030 2.65895 R14 2.65460 -0.00042 -0.00003 -0.00121 -0.00124 2.65337 R15 2.62950 0.00002 -0.00001 0.00011 0.00010 2.62960 R16 2.66749 0.00009 0.00000 0.00037 0.00037 2.66786 R17 2.62663 0.00001 -0.00001 0.00003 0.00002 2.62664 R18 2.04532 -0.00002 0.00002 -0.00013 -0.00011 2.04521 R19 2.64849 0.00002 -0.00000 0.00006 0.00006 2.64854 R20 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04781 R21 2.62347 -0.00000 0.00001 -0.00004 -0.00003 2.62344 R22 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R23 2.63856 -0.00000 0.00000 0.00003 0.00003 2.63859 R24 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R25 2.73400 0.00005 0.00002 0.00016 0.00018 2.73417 R26 2.66741 -0.00016 0.00001 -0.00060 -0.00058 2.66683 R27 2.63843 0.00001 -0.00001 0.00006 0.00005 2.63849 R28 2.62637 -0.00031 0.00007 -0.00103 -0.00096 2.62540 R29 2.62693 -0.00002 0.00001 -0.00009 -0.00009 2.62684 R30 2.04295 0.00006 0.00014 -0.00024 -0.00009 2.04286 R31 2.64838 0.00007 0.00003 0.00016 0.00018 2.64856 R32 2.04779 0.00000 -0.00000 0.00001 0.00000 2.04779 R33 2.62424 0.00008 -0.00001 0.00027 0.00026 2.62450 R34 2.04747 0.00000 -0.00000 0.00000 0.00000 2.04747 R35 2.04804 0.00000 0.00000 -0.00002 -0.00001 2.04803 R36 2.17589 0.00002 0.00005 -0.00018 -0.00013 2.17576 R37 2.64846 0.00002 0.00007 -0.00002 0.00005 2.64851 R38 2.64846 0.00002 0.00007 -0.00002 0.00005 2.64851 R39 2.62863 -0.00001 0.00001 -0.00005 -0.00004 2.62859 R40 2.66940 -0.00001 -0.00003 -0.00001 -0.00004 2.66936 R41 2.62717 -0.00000 -0.00001 0.00001 0.00000 2.62717 R42 2.04603 -0.00000 0.00000 -0.00002 -0.00002 2.04602 R43 2.64941 -0.00000 -0.00000 0.00001 0.00001 2.64942 R44 2.04785 0.00000 0.00000 -0.00001 -0.00001 2.04785 R45 2.62440 -0.00000 -0.00001 0.00002 0.00001 2.62441 R46 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R47 2.63893 -0.00000 -0.00000 -0.00000 -0.00000 2.63893 R48 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04810 R49 2.73594 -0.00001 -0.00002 0.00008 0.00005 2.73599 R50 2.66940 -0.00001 -0.00003 -0.00001 -0.00004 2.66936 R51 2.63893 -0.00000 -0.00000 -0.00000 -0.00000 2.63893 R52 2.62863 -0.00001 0.00001 -0.00005 -0.00004 2.62859 R53 2.62717 -0.00000 -0.00001 0.00001 0.00000 2.62717 R54 2.04603 -0.00000 0.00000 -0.00002 -0.00002 2.04602 R55 2.64941 -0.00000 -0.00000 0.00001 0.00001 2.64942 R56 2.04785 0.00000 0.00000 -0.00001 -0.00001 2.04785 R57 2.62440 -0.00000 -0.00001 0.00002 0.00001 2.62441 R58 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R59 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04810 R60 2.17589 0.00002 0.00005 -0.00018 -0.00013 2.17577 R61 2.65460 -0.00042 -0.00003 -0.00121 -0.00124 2.65336 R62 2.65865 0.00006 -0.00006 0.00035 0.00029 2.65895 R63 2.62636 -0.00031 0.00007 -0.00103 -0.00096 2.62540 R64 2.66741 -0.00016 0.00001 -0.00060 -0.00058 2.66683 R65 2.62693 -0.00002 0.00001 -0.00009 -0.00009 2.62684 R66 2.04295 0.00006 0.00014 -0.00024 -0.00009 2.04286 R67 2.64838 0.00007 0.00003 0.00016 0.00018 2.64856 R68 2.04779 0.00000 -0.00000 0.00001 0.00000 2.04779 R69 2.62424 0.00008 -0.00001 0.00027 0.00026 2.62450 R70 2.04747 0.00000 -0.00000 0.00000 0.00000 2.04747 R71 2.63843 0.00001 -0.00001 0.00006 0.00005 2.63849 R72 2.04804 0.00000 0.00000 -0.00002 -0.00001 2.04803 R73 2.73400 0.00005 0.00002 0.00016 0.00018 2.73418 R74 2.66749 0.00009 0.00000 0.00037 0.00037 2.66786 R75 2.63856 -0.00000 0.00000 0.00003 0.00003 2.63859 R76 2.62950 0.00002 -0.00001 0.00011 0.00010 2.62960 R77 2.62663 0.00001 -0.00001 0.00003 0.00002 2.62664 R78 2.04532 -0.00002 0.00002 -0.00013 -0.00011 2.04521 R79 2.64849 0.00002 -0.00000 0.00006 0.00006 2.64855 R80 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04781 R81 2.62347 -0.00000 0.00001 -0.00004 -0.00003 2.62344 R82 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R83 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R84 2.65730 -0.00017 0.00007 -0.00063 -0.00056 2.65674 R85 2.65730 -0.00017 0.00007 -0.00063 -0.00056 2.65674 R86 2.62824 -0.00003 0.00001 -0.00015 -0.00013 2.62810 R87 2.66772 -0.00001 0.00001 -0.00010 -0.00009 2.66763 R88 2.62623 0.00001 0.00000 0.00001 0.00001 2.62624 R89 2.04270 0.00003 -0.00002 0.00015 0.00013 2.04283 R90 2.64839 0.00004 -0.00003 0.00022 0.00019 2.64858 R91 2.04792 0.00000 -0.00000 0.00001 0.00001 2.04793 R92 2.62308 0.00004 -0.00002 0.00017 0.00015 2.62323 R93 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R94 2.63883 -0.00000 -0.00001 0.00001 0.00000 2.63884 R95 2.04816 0.00000 0.00000 -0.00002 -0.00001 2.04815 R96 2.73164 0.00008 -0.00004 0.00043 0.00038 2.73203 R97 2.66772 -0.00001 0.00001 -0.00010 -0.00009 2.66763 R98 2.63883 -0.00000 -0.00001 0.00001 0.00000 2.63884 R99 2.62824 -0.00003 0.00001 -0.00015 -0.00013 2.62810 R100 2.62623 0.00001 0.00000 0.00001 0.00001 2.62624 R101 2.04270 0.00003 -0.00002 0.00014 0.00013 2.04283 R102 2.64839 0.00004 -0.00003 0.00022 0.00019 2.64858 R103 2.04792 0.00000 -0.00000 0.00001 0.00001 2.04793 R104 2.62308 0.00004 -0.00002 0.00017 0.00015 2.62323 R105 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R106 2.04816 0.00000 0.00000 -0.00002 -0.00001 2.04815 A1 2.07903 0.00013 -0.00008 0.00056 0.00049 2.07951 A2 2.10209 -0.00007 0.00003 -0.00027 -0.00024 2.10185 A3 2.10207 -0.00006 0.00004 -0.00029 -0.00025 2.10182 A4 2.09127 0.00001 0.00007 -0.00022 -0.00016 2.09111 A5 2.12463 -0.00028 -0.00009 -0.00083 -0.00092 2.12371 A6 2.06678 0.00027 0.00001 0.00100 0.00101 2.06779 A7 2.11642 -0.00007 -0.00003 -0.00003 -0.00007 2.11635 A8 2.09259 0.00002 0.00006 -0.00031 -0.00025 2.09234 A9 2.07268 0.00005 -0.00005 0.00045 0.00041 2.07309 A10 2.07093 -0.00002 0.00004 -0.00030 -0.00026 2.07067 A11 2.10613 0.00001 -0.00002 0.00015 0.00013 2.10626 A12 2.10613 0.00001 -0.00002 0.00015 0.00013 2.10626 A13 2.11642 -0.00007 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-0.00005 -0.00015 3.13642 D127 3.14084 -0.00000 0.00000 -0.00014 -0.00014 3.14071 D128 -0.00254 -0.00000 -0.00007 0.00001 -0.00006 -0.00260 D129 -0.00142 -0.00000 -0.00004 0.00013 0.00009 -0.00133 D130 3.13419 -0.00000 -0.00027 -0.00019 -0.00046 3.13373 D131 -3.14122 -0.00000 0.00003 -0.00002 0.00001 -3.14121 D132 -0.00561 -0.00000 -0.00020 -0.00033 -0.00053 -0.00615 D133 0.00183 -0.00000 0.00010 -0.00074 -0.00065 0.00118 D134 -3.13431 -0.00000 0.00031 -0.00046 -0.00015 -3.13446 D135 -3.13431 -0.00000 0.00031 -0.00046 -0.00015 -3.13446 D136 0.01274 0.00000 0.00053 -0.00017 0.00035 0.01309 D137 -0.00149 0.00000 -0.00008 0.00061 0.00053 -0.00096 D138 -3.12959 0.00001 0.00028 0.00039 0.00067 -3.12892 D139 3.13557 0.00000 -0.00026 0.00037 0.00011 3.13568 D140 0.00747 0.00001 0.00011 0.00015 0.00026 0.00773 D141 3.13419 -0.00000 -0.00027 -0.00018 -0.00046 3.13373 D142 -0.00561 -0.00000 -0.00020 -0.00033 -0.00053 -0.00615 D143 -0.00142 -0.00000 -0.00004 0.00013 0.00009 -0.00133 D144 -3.14122 -0.00000 0.00003 -0.00002 0.00001 -3.14121 D145 -3.13353 -0.00000 0.00034 -0.00062 -0.00028 -3.13381 D146 0.00715 0.00000 0.00023 0.00001 0.00024 0.00738 D147 -0.00845 -0.00001 -0.00010 -0.00035 -0.00045 -0.00890 D148 3.13223 -0.00000 -0.00022 0.00028 0.00006 3.13229 D149 0.00363 0.00000 0.00003 0.00028 0.00031 0.00395 D150 -3.13960 0.00000 -0.00002 0.00036 0.00034 -3.13927 D151 -3.13705 0.00000 0.00015 -0.00034 -0.00020 -3.13725 D152 0.00290 0.00000 0.00009 -0.00026 -0.00017 0.00273 D153 0.00215 0.00000 0.00003 -0.00001 0.00002 0.00217 D154 3.14126 0.00000 0.00000 -0.00007 -0.00007 3.14119 D155 -3.13780 0.00000 0.00009 -0.00009 -0.00001 -3.13780 D156 0.00132 0.00000 0.00006 -0.00015 -0.00009 0.00122 D157 -0.00324 -0.00000 -0.00003 -0.00020 -0.00023 -0.00346 D158 3.13657 -0.00000 -0.00010 -0.00005 -0.00015 3.13642 D159 3.14084 -0.00000 0.00000 -0.00014 -0.00014 3.14071 D160 -0.00254 -0.00000 -0.00007 0.00001 -0.00006 -0.00260 D161 -0.02356 -0.00004 0.00094 -0.00506 -0.00412 -0.02768 D162 3.06486 0.00000 0.00074 -0.00288 -0.00214 3.06272 D163 -3.05041 -0.00009 -0.00011 -0.00328 -0.00339 -3.05380 D164 0.03801 -0.00005 -0.00031 -0.00110 -0.00141 0.03660 D165 -3.06735 0.00008 -0.00077 0.00352 0.00276 -3.06459 D166 0.09041 0.00004 -0.00075 0.00160 0.00085 0.09127 D167 -0.04077 0.00005 0.00023 0.00146 0.00169 -0.03907 D168 3.11700 0.00001 0.00025 -0.00046 -0.00021 3.11678 D169 3.11628 0.00001 -0.00021 0.00058 0.00037 3.11665 D170 -0.02012 -0.00002 -0.00027 -0.00095 -0.00122 -0.02134 D171 0.03394 -0.00003 0.00002 -0.00184 -0.00182 0.03212 D172 -3.10247 -0.00007 -0.00004 -0.00337 -0.00340 -3.10587 D173 -3.12951 0.00002 0.00018 0.00023 0.00042 -3.12910 D174 -0.02064 0.00004 0.00027 0.00035 0.00061 -0.02002 D175 -0.03637 0.00003 -0.00000 0.00212 0.00212 -0.03425 D176 3.07251 0.00005 0.00008 0.00224 0.00232 3.07483 D177 -0.00891 0.00001 -0.00004 0.00040 0.00036 -0.00855 D178 3.13702 -0.00000 -0.00008 0.00012 0.00004 3.13706 D179 3.12752 0.00004 0.00002 0.00191 0.00193 3.12945 D180 -0.00974 0.00003 -0.00002 0.00163 0.00161 -0.00813 D181 -0.01379 0.00002 0.00004 0.00079 0.00083 -0.01297 D182 3.14072 -0.00000 -0.00006 0.00028 0.00022 3.14094 D183 3.12345 0.00003 0.00008 0.00107 0.00115 3.12459 D184 -0.00522 0.00001 -0.00003 0.00056 0.00054 -0.00469 D185 0.01164 -0.00001 -0.00002 -0.00053 -0.00055 0.01110 D186 -3.11850 -0.00002 -0.00004 -0.00092 -0.00096 -3.11945 D187 3.14027 0.00001 0.00009 -0.00002 0.00007 3.14034 D188 0.01014 -0.00000 0.00007 -0.00041 -0.00034 0.00979 D189 0.01266 -0.00001 -0.00000 -0.00089 -0.00090 0.01177 D190 -3.08588 -0.00003 -0.00011 -0.00100 -0.00111 -3.08699 D191 -3.14037 -0.00001 0.00002 -0.00050 -0.00048 -3.14085 D192 0.04427 -0.00002 -0.00009 -0.00061 -0.00070 0.04358 D193 -0.00435 -0.00001 -0.00012 0.00052 0.00040 -0.00395 D194 -3.13634 -0.00001 -0.00017 0.00033 0.00016 -3.13619 D195 3.09804 0.00000 -0.00003 0.00061 0.00059 3.09863 D196 -0.03395 0.00000 -0.00008 0.00042 0.00034 -0.03361 D197 0.02769 -0.00002 -0.00007 -0.00122 -0.00129 0.02641 D198 -3.12855 0.00001 -0.00008 0.00053 0.00044 -3.12811 D199 -3.12194 -0.00003 -0.00002 -0.00106 -0.00108 -3.12303 D200 0.00500 0.00001 -0.00004 0.00069 0.00065 0.00565 D201 3.12446 -0.00001 0.00015 -0.00036 -0.00021 3.12425 D202 -0.01401 -0.00000 0.00001 0.00016 0.00016 -0.01385 D203 -0.00657 -0.00000 0.00009 -0.00057 -0.00048 -0.00706 D204 3.13814 -0.00000 -0.00005 -0.00006 -0.00011 3.13803 D205 3.12457 0.00003 -0.00004 0.00165 0.00161 3.12618 D206 -0.01787 0.00003 -0.00016 0.00247 0.00231 -0.01557 D207 0.00098 -0.00001 -0.00002 -0.00049 -0.00051 0.00047 D208 -3.14146 -0.00001 -0.00014 0.00033 0.00019 -3.14128 D209 -0.00534 0.00001 0.00002 0.00021 0.00023 -0.00512 D210 3.13694 0.00000 0.00007 -0.00007 0.00000 3.13694 D211 3.13709 0.00000 0.00014 -0.00060 -0.00046 3.13662 D212 -0.00382 0.00000 0.00020 -0.00088 -0.00069 -0.00450 D213 0.00377 0.00000 0.00003 -0.00012 -0.00008 0.00369 D214 -3.13918 -0.00000 0.00008 -0.00036 -0.00028 -3.13946 D215 -3.13851 0.00000 -0.00002 0.00016 0.00014 -3.13837 D216 0.00172 0.00000 0.00003 -0.00008 -0.00005 0.00166 D217 0.00234 -0.00000 -0.00009 0.00030 0.00021 0.00255 D218 3.14081 -0.00000 0.00005 -0.00022 -0.00017 3.14065 D219 -3.13788 0.00000 -0.00014 0.00055 0.00041 -3.13748 D220 0.00058 -0.00000 0.00000 0.00003 0.00003 0.00062 D221 0.03699 -0.00003 0.00015 -0.00202 -0.00187 0.03512 D222 3.14070 -0.00001 0.00005 -0.00094 -0.00089 3.13981 D223 -3.10462 -0.00003 0.00016 -0.00204 -0.00188 -3.10650 D224 -0.00090 -0.00001 0.00005 -0.00096 -0.00091 -0.00181 D225 3.14070 -0.00001 0.00005 -0.00095 -0.00090 3.13980 D226 0.03698 -0.00003 0.00015 -0.00202 -0.00187 0.03511 D227 -0.00088 -0.00001 0.00004 -0.00093 -0.00089 -0.00177 D228 -3.10460 -0.00003 0.00015 -0.00200 -0.00186 -3.10645 D229 3.11952 -0.00001 0.00005 -0.00118 -0.00113 3.11839 D230 -0.01529 -0.00005 0.00019 -0.00336 -0.00316 -0.01845 D231 0.01994 -0.00003 0.00016 -0.00235 -0.00219 0.01775 D232 -3.11487 -0.00006 0.00031 -0.00453 -0.00423 -3.11909 D233 -3.12577 0.00002 -0.00011 0.00171 0.00160 -3.12418 D234 0.00228 0.00003 -0.00013 0.00241 0.00229 0.00457 D235 -0.01837 0.00003 -0.00020 0.00265 0.00245 -0.01592 D236 3.10968 0.00004 -0.00022 0.00336 0.00314 3.11282 D237 -0.00763 0.00001 -0.00004 0.00060 0.00057 -0.00707 D238 3.13704 -0.00000 0.00009 -0.00038 -0.00029 3.13675 D239 3.12725 0.00004 -0.00018 0.00276 0.00257 3.12982 D240 -0.01126 0.00003 -0.00006 0.00177 0.00171 -0.00955 D241 -0.00640 0.00001 -0.00005 0.00088 0.00083 -0.00557 D242 3.14153 -0.00000 0.00005 -0.00046 -0.00041 3.14112 D243 3.13209 0.00002 -0.00017 0.00187 0.00169 3.13379 D244 -0.00316 0.00001 -0.00007 0.00053 0.00046 -0.00270 D245 0.00819 -0.00001 0.00001 -0.00060 -0.00059 0.00760 D246 -3.12885 -0.00002 0.00008 -0.00144 -0.00136 -3.13021 D247 -3.13976 0.00000 -0.00009 0.00074 0.00065 -3.13911 D248 0.00639 -0.00000 -0.00002 -0.00010 -0.00012 0.00627 D249 0.00387 -0.00001 0.00011 -0.00112 -0.00101 0.00286 D250 -3.11999 -0.00002 0.00013 -0.00204 -0.00190 -3.12189 D251 3.14092 -0.00000 0.00004 -0.00028 -0.00024 3.14068 D252 0.01707 -0.00001 0.00006 -0.00120 -0.00114 0.01593 D253 -0.00278 -0.00003 0.00015 -0.00294 -0.00279 -0.00558 D254 3.12268 -0.00002 0.00014 -0.00212 -0.00199 3.12070 D255 3.12269 -0.00002 0.00013 -0.00211 -0.00198 3.12072 D256 -0.03503 -0.00002 0.00012 -0.00129 -0.00117 -0.03620 D257 0.00227 0.00003 -0.00012 0.00239 0.00228 0.00454 D258 3.10967 0.00004 -0.00021 0.00334 0.00313 3.11279 D259 -3.12578 0.00002 -0.00011 0.00170 0.00159 -3.12419 D260 -0.01838 0.00003 -0.00020 0.00264 0.00244 -0.01594 D261 -3.11997 -0.00002 0.00013 -0.00202 -0.00189 -3.12186 D262 0.01707 -0.00001 0.00006 -0.00119 -0.00113 0.01594 D263 0.00387 -0.00001 0.00011 -0.00111 -0.00100 0.00287 D264 3.14092 -0.00000 0.00004 -0.00028 -0.00024 3.14068 D265 3.11952 -0.00001 0.00004 -0.00117 -0.00113 3.11839 D266 -0.01529 -0.00005 0.00019 -0.00335 -0.00316 -0.01845 D267 0.01995 -0.00003 0.00016 -0.00234 -0.00219 0.01776 D268 -3.11486 -0.00006 0.00031 -0.00452 -0.00422 -3.11908 D269 -0.00763 0.00001 -0.00003 0.00060 0.00057 -0.00707 D270 3.13704 -0.00000 0.00009 -0.00039 -0.00029 3.13674 D271 3.12725 0.00004 -0.00018 0.00276 0.00257 3.12982 D272 -0.01126 0.00003 -0.00006 0.00177 0.00171 -0.00955 D273 -0.00641 0.00001 -0.00005 0.00087 0.00083 -0.00558 D274 3.14153 -0.00000 0.00005 -0.00046 -0.00041 3.14112 D275 3.13209 0.00002 -0.00017 0.00186 0.00169 3.13378 D276 -0.00316 0.00001 -0.00007 0.00053 0.00046 -0.00270 D277 0.00820 -0.00001 0.00001 -0.00060 -0.00059 0.00761 D278 -3.12884 -0.00002 0.00008 -0.00143 -0.00135 -3.13019 D279 -3.13976 0.00000 -0.00009 0.00074 0.00065 -3.13911 D280 0.00639 -0.00000 -0.00002 -0.00009 -0.00012 0.00627 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.085186 0.001800 NO RMS Displacement 0.017032 0.001200 NO Predicted change in Energy=-1.919240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661892 0.000050 0.000044 2 6 0 -0.052612 1.198318 -0.209348 3 6 0 -1.460038 1.178962 -0.232879 4 6 0 -2.172984 -0.000093 0.000026 5 6 0 -1.459921 -1.179077 0.232930 6 6 0 -0.052492 -1.198289 0.209419 7 7 0 0.607562 -2.423469 0.441841 8 6 0 0.556643 -3.559149 -0.387279 9 6 0 -0.042566 -3.722078 -1.632568 10 6 0 0.075989 -4.962182 -2.249072 11 6 0 0.778775 -6.013586 -1.644933 12 6 0 1.375774 -5.843489 -0.403186 13 6 0 1.263684 -4.608582 0.238723 14 6 0 1.733738 -4.106478 1.511653 15 6 0 1.300769 -2.767179 1.613518 16 6 0 1.519611 -2.010078 2.757664 17 6 0 2.221083 -2.604308 3.800312 18 6 0 2.683488 -3.924147 3.707714 19 6 0 2.438130 -4.682726 2.570530 20 1 0 2.778661 -5.709753 2.508819 21 1 0 3.227832 -4.358471 4.537753 22 1 0 2.409072 -2.034098 4.702424 23 1 0 1.154741 -0.995565 2.836853 24 1 0 1.918440 -6.656902 0.064202 25 1 0 0.854026 -6.967359 -2.153362 26 1 0 -0.385757 -5.115211 -3.217407 27 1 0 -0.584230 -2.917152 -2.112169 28 6 0 -2.183338 -2.366481 0.568782 29 7 0 -2.774211 -3.310267 0.861664 30 7 0 -3.583789 -0.000167 0.000012 31 6 0 -4.401631 0.423825 1.056258 32 6 0 -4.040540 0.909720 2.308603 33 6 0 -5.065376 1.254570 3.182418 34 6 0 -6.412170 1.114158 2.818999 35 6 0 -6.762787 0.621124 1.568924 36 6 0 -5.752065 0.268947 0.671976 37 6 0 -5.752023 -0.269501 -0.672000 38 6 0 -4.401564 -0.424244 -1.056251 39 6 0 -4.040396 -0.910106 -2.308588 40 6 0 -5.065179 -1.255059 -3.182425 41 6 0 -6.411994 -1.114780 -2.819037 42 6 0 -6.762689 -0.621780 -1.568970 43 1 0 -7.804972 -0.510315 -1.293535 44 1 0 -7.186158 -1.392661 -3.524233 45 1 0 -4.814657 -1.638589 -4.164512 46 1 0 -3.002290 -1.017131 -2.596914 47 1 0 -7.805052 0.509555 1.293464 48 1 0 -7.186377 1.391961 3.524178 49 1 0 -4.814915 1.638124 4.164511 50 1 0 -3.002450 1.016848 2.596953 51 6 0 -2.183568 2.366286 -0.568769 52 7 0 -2.774458 3.310091 -0.861553 53 7 0 0.607301 2.423566 -0.441809 54 6 0 1.300485 2.767301 -1.613491 55 6 0 1.519435 2.010167 -2.757594 56 6 0 2.220862 2.604422 -3.800256 57 6 0 2.683117 3.924319 -3.707714 58 6 0 2.437648 4.682929 -2.570574 59 6 0 1.733297 4.106654 -1.511684 60 6 0 1.263147 4.608771 -0.238793 61 6 0 0.556206 3.559289 0.387240 62 6 0 -0.043081 3.722220 1.632491 63 6 0 0.075304 4.962372 2.248930 64 6 0 0.777998 6.013822 1.644765 65 6 0 1.375068 5.843725 0.403052 66 1 0 1.917655 6.657177 -0.064360 67 1 0 0.853116 6.967633 2.153143 68 1 0 -0.386503 5.115402 3.217237 69 1 0 -0.584674 2.917259 2.112113 70 1 0 2.778059 5.709998 -2.508909 71 1 0 3.227430 4.358662 -4.537763 72 1 0 2.408937 2.034188 -4.702335 73 1 0 1.154684 0.995606 -2.836732 74 7 0 2.075202 0.000099 0.000032 75 6 0 2.900832 -0.621697 -0.952972 76 6 0 2.554863 -1.325996 -2.101191 77 6 0 3.583489 -1.820996 -2.893843 78 6 0 4.928312 -1.613649 -2.557914 79 6 0 5.268157 -0.896886 -1.418739 80 6 0 4.250078 -0.392848 -0.606685 81 6 0 4.250069 0.393152 0.606710 82 6 0 2.900817 0.621918 0.953033 83 6 0 2.554837 1.326165 2.101280 84 6 0 3.583453 1.821211 2.893915 85 6 0 4.928280 1.613959 2.557944 86 6 0 5.268139 0.897239 1.418747 87 1 0 6.307719 0.727333 1.163594 88 1 0 5.706784 2.013491 3.196925 89 1 0 3.336106 2.376879 3.790854 90 1 0 1.522025 1.484396 2.378519 91 1 0 6.307734 -0.726918 -1.163613 92 1 0 5.706825 -2.013147 -3.196907 93 1 0 3.336154 -2.376700 -3.790762 94 1 0 1.522054 -1.484299 -2.378397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532147 0.0437440 0.0332526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.5794630503 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.5613606397 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002609 0.000001 -0.000011 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162420492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3730 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 8.66D-15 for 5677 5651. Error on total polarization charges = 0.09877 SCF Done: E(RB3LYP) = -2482.49737446 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101375 -0.000001215 0.000000147 2 6 0.000138217 0.000576025 -0.000024856 3 6 0.000074554 0.000288814 -0.000206507 4 6 -0.000138840 -0.000000876 0.000000725 5 6 0.000070538 -0.000293150 0.000209468 6 6 0.000139260 -0.000573907 0.000025530 7 7 0.000260907 0.000252831 0.000227324 8 6 0.000213048 -0.000198244 -0.000111127 9 6 -0.000124499 -0.000024331 0.000003878 10 6 -0.000039369 -0.000023241 0.000004467 11 6 0.000036209 0.000011054 0.000031735 12 6 0.000031976 0.000034398 -0.000002896 13 6 -0.000039922 0.000029452 0.000062400 14 6 0.000050692 -0.000072961 0.000000137 15 6 -0.000170339 -0.000014601 -0.000060793 16 6 -0.000028462 -0.000033575 -0.000188861 17 6 0.000022814 0.000017526 -0.000002921 18 6 0.000018185 0.000006619 0.000039249 19 6 -0.000023568 0.000024664 -0.000008824 20 1 -0.000002683 -0.000002434 -0.000002306 21 1 -0.000002566 -0.000012129 0.000011035 22 1 -0.000014037 -0.000019670 0.000001300 23 1 -0.000099117 0.000114981 -0.000377035 24 1 -0.000005523 0.000006351 0.000008017 25 1 -0.000004873 0.000007848 0.000018172 26 1 0.000002134 0.000013340 0.000011922 27 1 -0.000034114 0.000041911 0.000060588 28 6 -0.000031385 0.000353553 0.000013353 29 7 0.000101805 -0.000179110 -0.000050402 30 7 0.000036768 0.000000331 0.000000393 31 6 0.000010465 0.000035819 0.000020853 32 6 0.000003289 0.000011783 0.000004426 33 6 0.000003592 -0.000014860 -0.000000513 34 6 0.000000177 -0.000009957 -0.000005325 35 6 -0.000014115 0.000002415 -0.000002384 36 6 0.000006553 -0.000062469 -0.000001592 37 6 0.000006535 0.000062311 0.000001656 38 6 0.000010685 -0.000035566 -0.000020891 39 6 0.000003278 -0.000011266 -0.000004776 40 6 0.000003604 0.000014822 0.000000553 41 6 0.000000246 0.000009977 0.000005351 42 6 -0.000014133 -0.000002387 0.000002362 43 1 0.000002627 0.000003704 0.000000358 44 1 0.000001467 0.000000210 -0.000000570 45 1 -0.000002236 0.000007782 0.000005675 46 1 -0.000001812 0.000024337 0.000010914 47 1 0.000002619 -0.000003696 -0.000000375 48 1 0.000001499 -0.000000252 0.000000570 49 1 -0.000002207 -0.000007797 -0.000005700 50 1 -0.000001727 -0.000024206 -0.000011125 51 6 -0.000034631 -0.000348472 -0.000022190 52 7 0.000104069 0.000175559 0.000054926 53 7 0.000260510 -0.000254948 -0.000228058 54 6 -0.000172406 0.000014125 0.000060404 55 6 -0.000028961 0.000032814 0.000188472 56 6 0.000022719 -0.000017428 0.000003021 57 6 0.000018293 -0.000006795 -0.000039170 58 6 -0.000023374 -0.000024551 0.000008888 59 6 0.000050963 0.000073167 0.000000253 60 6 -0.000039677 -0.000029304 -0.000062369 61 6 0.000210486 0.000197388 0.000109311 62 6 -0.000126091 0.000023539 -0.000004327 63 6 -0.000039886 0.000023262 -0.000004761 64 6 0.000036625 -0.000010973 -0.000031543 65 6 0.000032347 -0.000034330 0.000003016 66 1 -0.000005612 -0.000006345 -0.000008103 67 1 -0.000004906 -0.000007909 -0.000018232 68 1 0.000002280 -0.000013238 -0.000011824 69 1 -0.000034970 -0.000042178 -0.000061163 70 1 -0.000002798 0.000002384 0.000002338 71 1 -0.000002580 0.000012123 -0.000011046 72 1 -0.000013973 0.000019753 -0.000001216 73 1 -0.000099321 -0.000114030 0.000378691 74 7 0.000192125 0.000001326 -0.000000855 75 6 -0.000089467 -0.000052067 -0.000038701 76 6 -0.000142827 -0.000162477 -0.000064991 77 6 -0.000032038 -0.000028675 -0.000019551 78 6 0.000037376 -0.000001687 -0.000010368 79 6 0.000030175 -0.000065292 -0.000027915 80 6 -0.000023555 -0.000087232 -0.000074990 81 6 -0.000023668 0.000086903 0.000074699 82 6 -0.000089436 0.000053217 0.000040349 83 6 -0.000141579 0.000164562 0.000065743 84 6 -0.000032179 0.000029286 0.000019755 85 6 0.000037387 0.000001470 0.000010070 86 6 0.000030472 0.000064909 0.000027857 87 1 -0.000008334 0.000004505 -0.000016964 88 1 -0.000001988 -0.000028065 -0.000015595 89 1 -0.000011390 -0.000018070 -0.000011358 90 1 -0.000086819 -0.000114393 -0.000144477 91 1 -0.000008339 -0.000004372 0.000017107 92 1 -0.000002002 0.000028127 0.000015624 93 1 -0.000011401 0.000017929 0.000011262 94 1 -0.000088459 0.000115528 0.000145206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576025 RMS 0.000099357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716006 RMS 0.000122775 Search for a local minimum. Step number 10 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 1.04D-05 DEPred=-1.92D-05 R=-5.41D-01 Trust test=-5.41D-01 RLast= 4.35D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00584 0.01084 0.01533 0.01552 0.01585 Eigenvalues --- 0.01631 0.01635 0.01732 0.01746 0.01759 Eigenvalues --- 0.01762 0.01763 0.01769 0.01770 0.01783 Eigenvalues --- 0.01830 0.01850 0.01871 0.01895 0.01896 Eigenvalues --- 0.01897 0.01907 0.01920 0.01929 0.01930 Eigenvalues --- 0.01938 0.01947 0.01947 0.01953 0.01971 Eigenvalues --- 0.01979 0.01982 0.01982 0.02003 0.02023 Eigenvalues --- 0.02051 0.02093 0.02102 0.02121 0.02122 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02129 Eigenvalues --- 0.02139 0.02150 0.02153 0.02154 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02157 0.02158 Eigenvalues --- 0.02158 0.02159 0.02160 0.02161 0.02163 Eigenvalues --- 0.02166 0.02174 0.02191 0.02193 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02197 0.02199 Eigenvalues --- 0.02202 0.02205 0.02206 0.02206 0.02208 Eigenvalues --- 0.02210 0.02211 0.02212 0.02212 0.02217 Eigenvalues --- 0.02217 0.02218 0.02223 0.02227 0.02251 Eigenvalues --- 0.02380 0.02594 0.02790 0.04992 0.05000 Eigenvalues --- 0.05010 0.05733 0.08428 0.15916 0.15984 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16015 0.16036 0.16480 Eigenvalues --- 0.21959 0.21991 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22005 0.22579 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22598 0.22604 Eigenvalues --- 0.22705 0.23495 0.24233 0.24452 0.24482 Eigenvalues --- 0.24494 0.24525 0.24547 0.24587 0.24713 Eigenvalues --- 0.24832 0.24930 0.24943 0.24960 0.24963 Eigenvalues --- 0.24972 0.24979 0.24983 0.24991 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25077 0.25381 0.25515 0.28585 0.29685 Eigenvalues --- 0.35564 0.35564 0.35569 0.35572 0.35579 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35696 0.35769 0.35770 0.35783 0.35901 Eigenvalues --- 0.35945 0.36012 0.36501 0.36521 0.36549 Eigenvalues --- 0.36566 0.36568 0.36592 0.36936 0.38001 Eigenvalues --- 0.40127 0.40458 0.40490 0.40537 0.40887 Eigenvalues --- 0.40917 0.41029 0.42056 0.42522 0.42575 Eigenvalues --- 0.42673 0.42763 0.42805 0.42821 0.42823 Eigenvalues --- 0.42852 0.42936 0.43064 0.43127 0.43449 Eigenvalues --- 0.43600 0.43699 0.43738 0.43745 0.43879 Eigenvalues --- 0.43906 0.44299 0.44469 0.44492 0.44621 Eigenvalues --- 0.44636 0.44649 0.44658 0.44770 0.44787 Eigenvalues --- 0.44941 0.45007 0.45649 0.45960 0.46279 Eigenvalues --- 0.46301 0.46305 0.46307 0.46338 0.46378 Eigenvalues --- 0.46396 0.46441 0.46981 0.46998 0.47003 Eigenvalues --- 0.47035 0.47039 0.47040 0.47079 0.47082 Eigenvalues --- 0.47345 0.47400 0.47407 0.47429 0.47440 Eigenvalues --- 0.47482 0.47498 0.47609 0.58503 1.34636 Eigenvalues --- 1.36519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.82836831D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 31 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43393 0.00038 0.56568 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00987982 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66593 0.00061 0.00059 0.00000 0.00059 2.66652 R2 2.66592 0.00062 0.00059 0.00000 0.00059 2.66652 R3 2.67077 0.00047 0.00022 0.00000 0.00022 2.67098 R4 2.66027 0.00010 -0.00016 0.00000 -0.00016 2.66012 R5 2.66629 -0.00011 -0.00015 0.00000 -0.00015 2.66615 R6 2.64069 -0.00003 -0.00004 0.00000 -0.00004 2.64065 R7 2.70307 -0.00010 -0.00015 0.00000 -0.00015 2.70292 R8 2.64069 -0.00003 -0.00004 0.00000 -0.00004 2.64065 R9 2.66604 0.00006 0.00022 0.00000 0.00022 2.66625 R10 2.66027 0.00010 -0.00016 0.00000 -0.00016 2.66012 R11 2.70307 -0.00010 -0.00015 0.00000 -0.00015 2.70292 R12 2.66629 -0.00011 -0.00015 0.00000 -0.00015 2.66615 R13 2.65895 0.00007 -0.00022 0.00000 -0.00022 2.65873 R14 2.65337 0.00071 0.00070 0.00000 0.00070 2.65407 R15 2.62960 0.00001 -0.00007 0.00000 -0.00007 2.62953 R16 2.66786 -0.00016 -0.00020 0.00000 -0.00020 2.66765 R17 2.62664 -0.00003 -0.00001 0.00000 -0.00001 2.62663 R18 2.04521 0.00004 0.00007 0.00000 0.00007 2.04528 R19 2.64854 -0.00008 -0.00004 0.00000 -0.00004 2.64851 R20 2.04781 0.00001 0.00001 0.00000 0.00001 2.04781 R21 2.62344 0.00002 0.00003 0.00000 0.00003 2.62346 R22 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R23 2.63859 0.00001 -0.00002 0.00000 -0.00002 2.63857 R24 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R25 2.73417 -0.00002 -0.00010 0.00000 -0.00010 2.73408 R26 2.66683 0.00023 0.00034 0.00000 0.00034 2.66717 R27 2.63849 -0.00002 -0.00003 0.00000 -0.00003 2.63845 R28 2.62540 0.00062 0.00057 0.00000 0.00057 2.62597 R29 2.62684 -0.00001 0.00006 0.00000 0.00006 2.62690 R30 2.04286 0.00010 0.00013 0.00000 0.00013 2.04299 R31 2.64856 -0.00009 -0.00010 0.00000 -0.00010 2.64847 R32 2.04779 -0.00001 -0.00000 0.00000 -0.00000 2.04779 R33 2.62450 -0.00013 -0.00015 0.00000 -0.00015 2.62435 R34 2.04747 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R35 2.04803 0.00000 0.00001 0.00000 0.00001 2.04803 R36 2.17576 0.00021 0.00009 0.00000 0.00009 2.17586 R37 2.64851 0.00000 -0.00003 0.00000 -0.00003 2.64848 R38 2.64851 0.00000 -0.00003 0.00000 -0.00003 2.64848 R39 2.62859 0.00000 0.00003 0.00000 0.00003 2.62862 R40 2.66936 -0.00000 0.00002 0.00000 0.00002 2.66938 R41 2.62717 -0.00000 -0.00000 0.00000 -0.00000 2.62717 R42 2.04602 0.00000 0.00002 0.00000 0.00002 2.04603 R43 2.64942 -0.00000 -0.00001 0.00000 -0.00001 2.64942 R44 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R45 2.62441 -0.00000 -0.00001 0.00000 -0.00001 2.62440 R46 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R47 2.63893 -0.00000 0.00000 0.00000 0.00000 2.63893 R48 2.04810 0.00000 0.00001 0.00000 0.00001 2.04811 R49 2.73599 -0.00002 -0.00004 0.00000 -0.00004 2.73595 R50 2.66936 -0.00000 0.00002 0.00000 0.00002 2.66938 R51 2.63893 -0.00000 0.00000 0.00000 0.00000 2.63893 R52 2.62859 0.00000 0.00003 0.00000 0.00003 2.62862 R53 2.62717 -0.00000 -0.00000 0.00000 -0.00000 2.62717 R54 2.04602 0.00000 0.00002 0.00000 0.00002 2.04603 R55 2.64942 -0.00000 -0.00001 0.00000 -0.00001 2.64942 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R57 2.62441 -0.00000 -0.00001 0.00000 -0.00001 2.62440 R58 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R59 2.04810 0.00000 0.00001 0.00000 0.00001 2.04811 R60 2.17577 0.00021 0.00009 0.00000 0.00009 2.17586 R61 2.65336 0.00072 0.00070 0.00000 0.00070 2.65407 R62 2.65895 0.00007 -0.00022 0.00000 -0.00022 2.65873 R63 2.62540 0.00062 0.00057 0.00000 0.00057 2.62597 R64 2.66683 0.00023 0.00034 0.00000 0.00034 2.66717 R65 2.62684 -0.00001 0.00006 0.00000 0.00006 2.62690 R66 2.04286 0.00010 0.00012 0.00000 0.00012 2.04299 R67 2.64856 -0.00009 -0.00010 0.00000 -0.00010 2.64847 R68 2.04779 -0.00001 -0.00000 0.00000 -0.00000 2.04779 R69 2.62450 -0.00013 -0.00015 0.00000 -0.00015 2.62435 R70 2.04747 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R71 2.63849 -0.00002 -0.00003 0.00000 -0.00003 2.63845 R72 2.04803 0.00000 0.00001 0.00000 0.00001 2.04803 R73 2.73418 -0.00002 -0.00010 0.00000 -0.00010 2.73408 R74 2.66786 -0.00016 -0.00020 0.00000 -0.00020 2.66766 R75 2.63859 0.00001 -0.00002 0.00000 -0.00002 2.63857 R76 2.62960 0.00001 -0.00007 0.00000 -0.00007 2.62953 R77 2.62664 -0.00003 -0.00001 0.00000 -0.00001 2.62663 R78 2.04521 0.00004 0.00007 0.00000 0.00007 2.04528 R79 2.64855 -0.00008 -0.00004 0.00000 -0.00004 2.64851 R80 2.04781 0.00001 0.00001 0.00000 0.00001 2.04781 R81 2.62344 0.00002 0.00003 0.00000 0.00003 2.62346 R82 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R83 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R84 2.65674 0.00040 0.00036 0.00000 0.00036 2.65710 R85 2.65674 0.00040 0.00036 0.00000 0.00036 2.65710 R86 2.62810 0.00012 0.00008 0.00000 0.00008 2.62818 R87 2.66763 0.00005 0.00005 0.00000 0.00006 2.66768 R88 2.62624 -0.00001 -0.00001 0.00000 -0.00001 2.62623 R89 2.04283 -0.00006 -0.00009 0.00000 -0.00009 2.04274 R90 2.64858 -0.00013 -0.00013 0.00000 -0.00013 2.64845 R91 2.04793 -0.00000 -0.00001 0.00000 -0.00001 2.04793 R92 2.62323 -0.00010 -0.00009 0.00000 -0.00009 2.62313 R93 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04753 R94 2.63884 0.00001 -0.00001 0.00000 -0.00001 2.63883 R95 2.04815 0.00000 0.00001 0.00000 0.00001 2.04816 R96 2.73203 -0.00017 -0.00025 0.00000 -0.00025 2.73178 R97 2.66763 0.00005 0.00005 0.00000 0.00005 2.66768 R98 2.63884 0.00000 -0.00001 0.00000 -0.00001 2.63883 R99 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3.14094 -0.00000 -0.00016 0.00000 -0.00016 3.14078 D183 3.12459 -0.00001 -0.00064 0.00000 -0.00064 3.12396 D184 -0.00469 -0.00000 -0.00033 0.00000 -0.00033 -0.00502 D185 0.01110 0.00001 0.00031 0.00000 0.00031 0.01141 D186 -3.11945 0.00001 0.00056 0.00000 0.00056 -3.11890 D187 3.14034 0.00000 0.00001 0.00000 0.00000 3.14035 D188 0.00979 -0.00000 0.00025 0.00000 0.00025 0.01004 D189 0.01177 0.00002 0.00052 0.00000 0.00052 0.01229 D190 -3.08699 -0.00001 0.00060 0.00000 0.00060 -3.08639 D191 -3.14085 0.00002 0.00028 0.00000 0.00028 -3.14057 D192 0.04358 -0.00001 0.00035 0.00000 0.00035 0.04393 D193 -0.00395 -0.00000 -0.00031 0.00000 -0.00031 -0.00426 D194 -3.13619 -0.00002 -0.00017 0.00000 -0.00017 -3.13636 D195 3.09863 0.00002 -0.00037 0.00000 -0.00037 3.09826 D196 -0.03361 0.00000 -0.00024 0.00000 -0.00024 -0.03384 D197 0.02641 0.00001 0.00078 0.00000 0.00078 0.02718 D198 -3.12811 -0.00008 -0.00023 0.00000 -0.00023 -3.12833 D199 -3.12303 0.00003 0.00066 0.00000 0.00066 -3.12236 D200 0.00565 -0.00007 -0.00034 0.00000 -0.00034 0.00531 D201 3.12425 0.00005 0.00015 0.00000 0.00015 3.12440 D202 -0.01385 0.00003 -0.00010 0.00000 -0.00010 -0.01395 D203 -0.00706 0.00003 0.00030 0.00000 0.00030 -0.00676 D204 3.13803 0.00000 0.00005 0.00000 0.00005 3.13808 D205 3.12618 -0.00006 -0.00099 0.00000 -0.00099 3.12519 D206 -0.01557 -0.00003 -0.00150 0.00000 -0.00150 -0.01707 D207 0.00047 0.00005 0.00024 0.00000 0.00024 0.00071 D208 -3.14128 0.00008 -0.00028 0.00000 -0.00028 -3.14155 D209 -0.00512 -0.00001 -0.00012 0.00000 -0.00012 -0.00524 D210 3.13694 0.00000 0.00005 0.00000 0.00005 3.13699 D211 3.13662 -0.00004 0.00039 0.00000 0.00039 3.13702 D212 -0.00450 -0.00003 0.00057 0.00000 0.00057 -0.00394 D213 0.00369 -0.00002 0.00009 0.00000 0.00009 0.00378 D214 -3.13946 0.00001 0.00021 0.00000 0.00021 -3.13926 D215 -3.13837 -0.00003 -0.00008 0.00000 -0.00008 -3.13845 D216 0.00166 -0.00000 0.00004 0.00000 0.00004 0.00170 D217 0.00255 0.00001 -0.00018 0.00000 -0.00018 0.00237 D218 3.14065 0.00004 0.00007 0.00000 0.00007 3.14072 D219 -3.13748 -0.00002 -0.00030 0.00000 -0.00030 -3.13778 D220 0.00062 0.00001 -0.00005 0.00000 -0.00005 0.00057 D221 0.03512 0.00002 0.00112 0.00000 0.00112 0.03624 D222 3.13981 0.00003 0.00054 0.00000 0.00054 3.14034 D223 -3.10650 0.00003 0.00113 0.00000 0.00113 -3.10536 D224 -0.00181 0.00003 0.00055 0.00000 0.00055 -0.00126 D225 3.13980 0.00003 0.00054 0.00000 0.00054 3.14034 D226 0.03511 0.00002 0.00112 0.00000 0.00112 0.03624 D227 -0.00177 0.00003 0.00053 0.00000 0.00053 -0.00124 D228 -3.10645 0.00002 0.00110 0.00000 0.00110 -3.10535 D229 3.11839 0.00003 0.00067 0.00000 0.00067 3.11905 D230 -0.01845 0.00010 0.00188 0.00000 0.00188 -0.01657 D231 0.01775 0.00002 0.00130 0.00000 0.00130 0.01905 D232 -3.11909 0.00009 0.00252 0.00000 0.00252 -3.11657 D233 -3.12418 -0.00004 -0.00096 0.00000 -0.00096 -3.12514 D234 0.00457 -0.00007 -0.00138 0.00000 -0.00138 0.00319 D235 -0.01592 -0.00003 -0.00147 0.00000 -0.00147 -0.01739 D236 3.11282 -0.00006 -0.00189 0.00000 -0.00189 3.11093 D237 -0.00707 0.00000 -0.00034 0.00000 -0.00034 -0.00740 D238 3.13675 0.00003 0.00022 0.00000 0.00022 3.13697 D239 3.12982 -0.00007 -0.00154 0.00000 -0.00154 3.12828 D240 -0.00955 -0.00004 -0.00098 0.00000 -0.00098 -0.01053 D241 -0.00557 -0.00001 -0.00048 0.00000 -0.00048 -0.00605 D242 3.14112 0.00002 0.00027 0.00000 0.00027 3.14139 D243 3.13379 -0.00004 -0.00104 0.00000 -0.00104 3.13275 D244 -0.00270 -0.00001 -0.00029 0.00000 -0.00029 -0.00300 D245 0.00760 0.00000 0.00032 0.00000 0.00032 0.00792 D246 -3.13021 0.00003 0.00081 0.00000 0.00081 -3.12940 D247 -3.13911 -0.00003 -0.00042 0.00000 -0.00042 -3.13953 D248 0.00627 -0.00000 0.00007 0.00000 0.00007 0.00633 D249 0.00286 0.00002 0.00063 0.00000 0.00063 0.00349 D250 -3.12189 0.00005 0.00118 0.00000 0.00118 -3.12071 D251 3.14068 -0.00001 0.00014 0.00000 0.00014 3.14082 D252 0.01593 0.00003 0.00069 0.00000 0.00069 0.01661 D253 -0.00558 0.00008 0.00168 0.00000 0.00168 -0.00389 D254 3.12070 0.00005 0.00119 0.00000 0.00119 3.12189 D255 3.12072 0.00005 0.00118 0.00000 0.00118 3.12190 D256 -0.03620 0.00002 0.00070 0.00000 0.00070 -0.03550 D257 0.00454 -0.00007 -0.00137 0.00000 -0.00137 0.00318 D258 3.11279 -0.00005 -0.00187 0.00000 -0.00187 3.11092 D259 -3.12419 -0.00004 -0.00095 0.00000 -0.00095 -3.12514 D260 -0.01594 -0.00002 -0.00146 0.00000 -0.00146 -0.01740 D261 -3.12186 0.00005 0.00116 0.00000 0.00116 -3.12070 D262 0.01594 0.00003 0.00068 0.00000 0.00068 0.01662 D263 0.00287 0.00002 0.00062 0.00000 0.00062 0.00349 D264 3.14068 -0.00001 0.00014 0.00000 0.00014 3.14082 D265 3.11839 0.00003 0.00066 0.00000 0.00066 3.11905 D266 -0.01845 0.00010 0.00188 0.00000 0.00188 -0.01657 D267 0.01776 0.00002 0.00129 0.00000 0.00129 0.01905 D268 -3.11908 0.00009 0.00251 0.00000 0.00251 -3.11657 D269 -0.00707 0.00000 -0.00033 0.00000 -0.00033 -0.00740 D270 3.13674 0.00003 0.00023 0.00000 0.00023 3.13697 D271 3.12982 -0.00007 -0.00154 0.00000 -0.00154 3.12828 D272 -0.00955 -0.00004 -0.00098 0.00000 -0.00098 -0.01053 D273 -0.00558 -0.00001 -0.00047 0.00000 -0.00047 -0.00605 D274 3.14112 0.00002 0.00027 0.00000 0.00027 3.14139 D275 3.13378 -0.00004 -0.00103 0.00000 -0.00103 3.13275 D276 -0.00270 -0.00001 -0.00030 0.00000 -0.00030 -0.00300 D277 0.00761 0.00000 0.00032 0.00000 0.00032 0.00792 D278 -3.13019 0.00003 0.00080 0.00000 0.00080 -3.12939 D279 -3.13911 -0.00003 -0.00042 0.00000 -0.00042 -3.13954 D280 0.00627 -0.00000 0.00006 0.00000 0.00006 0.00634 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.050247 0.001800 NO RMS Displacement 0.009882 0.001200 NO Predicted change in Energy=-1.105053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662544 0.000017 0.000023 2 6 0 -0.052275 1.198658 -0.208262 3 6 0 -1.459647 1.179566 -0.230276 4 6 0 -2.172508 -0.000026 0.000016 5 6 0 -1.459612 -1.179597 0.230309 6 6 0 -0.052239 -1.198646 0.208300 7 7 0 0.606905 -2.424371 0.439953 8 6 0 0.561453 -3.555792 -0.395089 9 6 0 -0.030556 -3.712469 -1.644577 10 6 0 0.093164 -4.948894 -2.267407 11 6 0 0.794145 -6.002666 -1.665347 12 6 0 1.383968 -5.838697 -0.419338 13 6 0 1.266654 -4.607559 0.228825 14 6 0 1.728985 -4.111834 1.507015 15 6 0 1.293861 -2.773459 1.614165 16 6 0 1.504556 -2.023495 2.764889 17 6 0 2.200868 -2.623544 3.807704 18 6 0 2.666044 -3.941946 3.709458 19 6 0 2.428200 -4.693674 2.566241 20 1 0 2.770344 -5.719895 2.500122 21 1 0 3.206316 -4.380684 4.539836 22 1 0 2.382446 -2.058954 4.714649 23 1 0 1.137288 -1.010293 2.850435 24 1 0 1.925299 -6.653926 0.046432 25 1 0 0.873747 -6.953398 -2.178782 26 1 0 -0.362924 -5.097017 -3.239185 27 1 0 -0.571084 -2.905722 -2.122484 28 6 0 -2.183511 -2.367504 0.562986 29 7 0 -2.774536 -3.312148 0.852972 30 7 0 -3.583427 -0.000050 0.000009 31 6 0 -4.401208 0.420249 1.057754 32 6 0 -4.040072 0.901995 2.311707 33 6 0 -5.064900 1.243486 3.186848 34 6 0 -6.411700 1.104079 2.823076 35 6 0 -6.762334 0.615472 1.571275 36 6 0 -5.751657 0.266579 0.672994 37 6 0 -5.751641 -0.266740 -0.673001 38 6 0 -4.401183 -0.420372 -1.057745 39 6 0 -4.040019 -0.902108 -2.311693 40 6 0 -5.064827 -1.243628 -3.186847 41 6 0 -6.411635 -1.104259 -2.823091 42 6 0 -6.762298 -0.615663 -1.571294 43 1 0 -7.804584 -0.504990 -1.295538 44 1 0 -7.185829 -1.379428 -3.529315 45 1 0 -4.814306 -1.623690 -4.170283 46 1 0 -3.001935 -1.008329 -2.600429 47 1 0 -7.804614 0.504770 1.295507 48 1 0 -7.185910 1.379226 3.529291 49 1 0 -4.814402 1.623556 4.170286 50 1 0 -3.001995 1.008246 2.600454 51 6 0 -2.183580 2.367449 -0.562962 52 7 0 -2.774613 3.312090 -0.852943 53 7 0 0.606829 2.424400 -0.439938 54 6 0 1.293774 2.773484 -1.614157 55 6 0 1.504495 2.023499 -2.764862 56 6 0 2.200792 2.623544 -3.807689 57 6 0 2.665928 3.941963 -3.709473 58 6 0 2.428057 4.693711 -2.566274 59 6 0 1.728856 4.111875 -1.507037 60 6 0 1.266502 4.607615 -0.228861 61 6 0 0.561329 3.555842 0.395074 62 6 0 -0.030700 3.712533 1.644550 63 6 0 0.092975 4.948977 2.267350 64 6 0 0.793930 6.002756 1.665271 65 6 0 1.383771 5.838773 0.419272 66 1 0 1.925080 6.654009 -0.046514 67 1 0 0.873497 6.953504 2.178682 68 1 0 -0.363128 5.097112 3.239119 69 1 0 -0.571208 2.905782 2.122471 70 1 0 2.770168 5.719944 -2.500178 71 1 0 3.206189 4.380698 -4.539858 72 1 0 2.382391 2.058938 -4.714619 73 1 0 1.137259 1.010283 -2.850384 74 7 0 2.075969 0.000031 0.000017 75 6 0 2.901878 -0.616461 -0.956467 76 6 0 2.556509 -1.313412 -2.109389 77 6 0 3.585338 -1.804840 -2.903992 78 6 0 4.930013 -1.600860 -2.565702 79 6 0 5.269440 -0.890620 -1.422384 80 6 0 4.251130 -0.390132 -0.608431 81 6 0 4.251130 0.390228 0.608444 82 6 0 2.901878 0.616530 0.956497 83 6 0 2.556510 1.313465 2.109430 84 6 0 3.585339 1.804907 2.904023 85 6 0 4.930014 1.600957 2.565714 86 6 0 5.269440 0.890730 1.422388 87 1 0 6.308942 0.722664 1.165686 88 1 0 5.708747 1.997291 3.206405 89 1 0 3.338243 2.354658 3.804665 90 1 0 1.523973 1.468039 2.389556 91 1 0 6.308942 -0.722534 -1.165695 92 1 0 5.708746 -1.997184 -3.206400 93 1 0 3.338241 -2.354602 -3.804627 94 1 0 1.523971 -1.468009 -2.389502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531664 0.0437148 0.0332745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.7890262280 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.7709036173 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001487 -0.000001 0.000017 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163260387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 4064 4035. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-14 for 4645 4607. Error on total polarization charges = 0.09875 SCF Done: E(RB3LYP) = -2482.49738893 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025323 -0.000000382 0.000000379 2 6 -0.000003058 0.000181475 0.000065181 3 6 0.000059625 0.000089411 -0.000107794 4 6 -0.000032067 -0.000000178 0.000000058 5 6 0.000058414 -0.000090673 0.000107902 6 6 -0.000002684 -0.000180371 -0.000065014 7 7 0.000031271 0.000136979 0.000076193 8 6 0.000069272 -0.000081699 -0.000024319 9 6 -0.000026343 -0.000024820 0.000024632 10 6 -0.000016758 -0.000001890 0.000007994 11 6 0.000011626 0.000003249 0.000011318 12 6 0.000012151 0.000002913 0.000002119 13 6 -0.000010212 0.000019593 0.000032821 14 6 0.000020707 -0.000027925 -0.000002620 15 6 -0.000055631 -0.000013299 0.000000449 16 6 -0.000025158 -0.000047473 -0.000082010 17 6 0.000010625 0.000014675 0.000000459 18 6 0.000005386 0.000000662 0.000021484 19 6 -0.000007614 0.000014745 0.000001403 20 1 -0.000002500 -0.000002591 0.000002954 21 1 0.000000830 -0.000009087 0.000005935 22 1 -0.000006202 -0.000010635 0.000001709 23 1 -0.000022858 0.000104343 0.000069680 24 1 -0.000003339 0.000002379 0.000007660 25 1 -0.000001404 0.000003339 0.000012034 26 1 0.000002989 0.000005288 0.000007416 27 1 -0.000030610 0.000016885 0.000026546 28 6 -0.000010946 0.000111608 -0.000005092 29 7 0.000039038 -0.000062599 -0.000017016 30 7 -0.000030415 0.000000143 0.000000026 31 6 0.000009588 0.000030872 0.000011623 32 6 0.000009330 -0.000012395 -0.000003390 33 6 0.000001133 -0.000007848 -0.000001601 34 6 -0.000000925 -0.000006560 -0.000002123 35 6 -0.000003114 -0.000000985 0.000001385 36 6 -0.000000176 -0.000013799 -0.000005149 37 6 -0.000000205 0.000013750 0.000005151 38 6 0.000009623 -0.000030766 -0.000011617 39 6 0.000009350 0.000012578 0.000003303 40 6 0.000001127 0.000007845 0.000001604 41 6 -0.000000900 0.000006564 0.000002126 42 6 -0.000003118 0.000000980 -0.000001386 43 1 0.000000909 0.000002229 0.000000061 44 1 0.000000556 0.000001911 0.000001720 45 1 -0.000000282 0.000005015 0.000003826 46 1 0.000000596 0.000013958 0.000000602 47 1 0.000000907 -0.000002224 -0.000000067 48 1 0.000000567 -0.000001924 -0.000001720 49 1 -0.000000271 -0.000005024 -0.000003835 50 1 0.000000604 -0.000013912 -0.000000678 51 6 -0.000011903 -0.000110717 0.000004412 52 7 0.000039726 0.000061928 0.000017429 53 7 0.000031264 -0.000137702 -0.000076723 54 6 -0.000056282 0.000013107 -0.000000494 55 6 -0.000025253 0.000047341 0.000081988 56 6 0.000010629 -0.000014656 -0.000000441 57 6 0.000005404 -0.000000716 -0.000021481 58 6 -0.000007574 -0.000014709 -0.000001372 59 6 0.000020783 0.000027970 0.000002733 60 6 -0.000010143 -0.000019521 -0.000032827 61 6 0.000068523 0.000081453 0.000023807 62 6 -0.000026847 0.000024542 -0.000024812 63 6 -0.000016921 0.000001937 -0.000008100 64 6 0.000011772 -0.000003227 -0.000011289 65 6 0.000012269 -0.000002927 -0.000002065 66 1 -0.000003363 -0.000002385 -0.000007679 67 1 -0.000001416 -0.000003361 -0.000012057 68 1 0.000003036 -0.000005265 -0.000007390 69 1 -0.000030833 -0.000017036 -0.000026760 70 1 -0.000002523 0.000002573 -0.000002949 71 1 0.000000827 0.000009087 -0.000005937 72 1 -0.000006190 0.000010657 -0.000001690 73 1 -0.000022876 -0.000104161 -0.000069168 74 7 0.000043305 0.000000302 -0.000000373 75 6 -0.000038738 -0.000026130 -0.000031165 76 6 -0.000010241 -0.000035211 0.000001150 77 6 -0.000012199 -0.000004084 -0.000003789 78 6 0.000006717 0.000000411 -0.000002483 79 6 0.000012171 -0.000006081 -0.000008610 80 6 -0.000005471 -0.000033628 -0.000022529 81 6 -0.000005517 0.000033510 0.000022430 82 6 -0.000038657 0.000026516 0.000031727 83 6 -0.000009727 0.000035728 -0.000000859 84 6 -0.000012264 0.000004267 0.000003830 85 6 0.000006719 -0.000000478 0.000002382 86 6 0.000012206 0.000005941 0.000008595 87 1 -0.000005050 0.000004221 -0.000010349 88 1 -0.000000370 -0.000012782 -0.000009286 89 1 -0.000004528 -0.000008906 -0.000007545 90 1 -0.000002362 -0.000001496 -0.000005598 91 1 -0.000005049 -0.000004179 0.000010398 92 1 -0.000000375 0.000012806 0.000009300 93 1 -0.000004536 0.000008857 0.000007512 94 1 -0.000002902 0.000001874 0.000005802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181475 RMS 0.000034305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126911 RMS 0.000028151 Search for a local minimum. Step number 11 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.45D-05 DEPred=-1.11D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4090D-02 7.5583D-02 Trust test= 1.31D+00 RLast= 2.52D-02 DXMaxT set to 7.56D-02 ITU= 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00483 0.01147 0.01551 0.01585 0.01628 Eigenvalues --- 0.01630 0.01635 0.01736 0.01747 0.01760 Eigenvalues --- 0.01762 0.01763 0.01769 0.01782 0.01824 Eigenvalues --- 0.01831 0.01850 0.01875 0.01895 0.01896 Eigenvalues --- 0.01897 0.01907 0.01924 0.01929 0.01930 Eigenvalues --- 0.01938 0.01947 0.01948 0.01958 0.01971 Eigenvalues --- 0.01979 0.01982 0.01982 0.02017 0.02036 Eigenvalues --- 0.02051 0.02093 0.02116 0.02122 0.02123 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02130 Eigenvalues --- 0.02140 0.02150 0.02153 0.02153 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02158 0.02158 Eigenvalues --- 0.02158 0.02159 0.02160 0.02161 0.02163 Eigenvalues --- 0.02169 0.02175 0.02191 0.02194 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02197 0.02199 Eigenvalues --- 0.02203 0.02206 0.02206 0.02207 0.02208 Eigenvalues --- 0.02211 0.02211 0.02212 0.02215 0.02217 Eigenvalues --- 0.02217 0.02218 0.02223 0.02227 0.02313 Eigenvalues --- 0.02474 0.02696 0.03152 0.04997 0.05000 Eigenvalues --- 0.05011 0.05729 0.09049 0.15936 0.15982 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16015 0.16041 0.16635 Eigenvalues --- 0.21976 0.21990 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22006 0.22592 0.22593 Eigenvalues --- 0.22595 0.22597 0.22597 0.22598 0.22632 Eigenvalues --- 0.22707 0.23734 0.24228 0.24451 0.24481 Eigenvalues --- 0.24494 0.24524 0.24530 0.24647 0.24718 Eigenvalues --- 0.24828 0.24928 0.24947 0.24959 0.24966 Eigenvalues --- 0.24974 0.24979 0.24983 0.24992 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25031 Eigenvalues --- 0.25081 0.25420 0.25683 0.29516 0.32298 Eigenvalues --- 0.35564 0.35564 0.35570 0.35572 0.35580 Eigenvalues --- 0.35580 0.35582 0.35582 0.35583 0.35583 Eigenvalues --- 0.35585 0.35585 0.35587 0.35587 0.35591 Eigenvalues --- 0.35591 0.35604 0.35604 0.35609 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35613 0.35696 Eigenvalues --- 0.35696 0.35770 0.35777 0.35783 0.35902 Eigenvalues --- 0.35973 0.36051 0.36521 0.36521 0.36543 Eigenvalues --- 0.36567 0.36568 0.36592 0.36931 0.38165 Eigenvalues --- 0.40056 0.40458 0.40501 0.40553 0.40887 Eigenvalues --- 0.40919 0.41029 0.41973 0.42565 0.42673 Eigenvalues --- 0.42686 0.42765 0.42805 0.42820 0.42823 Eigenvalues --- 0.42920 0.42983 0.43099 0.43126 0.43476 Eigenvalues --- 0.43600 0.43699 0.43738 0.43814 0.43879 Eigenvalues --- 0.43929 0.44301 0.44491 0.44617 0.44630 Eigenvalues --- 0.44636 0.44658 0.44675 0.44772 0.44787 Eigenvalues --- 0.44941 0.45371 0.45649 0.46156 0.46298 Eigenvalues --- 0.46305 0.46307 0.46326 0.46338 0.46378 Eigenvalues --- 0.46423 0.46757 0.46995 0.46998 0.47035 Eigenvalues --- 0.47038 0.47040 0.47066 0.47079 0.47116 Eigenvalues --- 0.47400 0.47405 0.47429 0.47443 0.47451 Eigenvalues --- 0.47481 0.47498 0.47772 0.59427 1.34636 Eigenvalues --- 1.36323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.92759008D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.99075 1.13325 -0.58018 1.87617 0.84606 RFO-DIIS coefs: -0.50411 0.29362 -0.07407 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00643018 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66652 0.00004 0.00025 0.00001 0.00025 2.66677 R2 2.66652 0.00004 0.00025 0.00001 0.00025 2.66677 R3 2.67098 0.00008 -0.00011 0.00005 -0.00007 2.67092 R4 2.66012 0.00007 -0.00002 0.00003 0.00001 2.66013 R5 2.66615 -0.00011 -0.00019 0.00005 -0.00015 2.66600 R6 2.64065 0.00002 0.00001 -0.00001 -0.00000 2.64065 R7 2.70292 -0.00002 -0.00011 0.00003 -0.00008 2.70284 R8 2.64065 0.00002 0.00001 -0.00001 -0.00000 2.64064 R9 2.66625 0.00000 0.00014 -0.00006 0.00008 2.66633 R10 2.66012 0.00007 -0.00002 0.00003 0.00001 2.66013 R11 2.70292 -0.00002 -0.00011 0.00003 -0.00008 2.70284 R12 2.66615 -0.00011 -0.00019 0.00005 -0.00015 2.66600 R13 2.65873 0.00007 -0.00008 0.00014 0.00006 2.65879 R14 2.65407 -0.00000 0.00016 0.00001 0.00017 2.65424 R15 2.62953 0.00002 -0.00000 0.00003 0.00003 2.62956 R16 2.66765 -0.00000 0.00000 -0.00001 -0.00001 2.66765 R17 2.62663 -0.00001 -0.00000 -0.00000 -0.00000 2.62663 R18 2.04528 0.00001 0.00004 -0.00005 -0.00001 2.04526 R19 2.64851 -0.00002 -0.00001 -0.00001 -0.00002 2.64849 R20 2.04781 0.00000 0.00001 -0.00001 0.00001 2.04782 R21 2.62346 0.00001 0.00001 -0.00001 -0.00000 2.62346 R22 2.04741 0.00000 0.00001 -0.00000 0.00000 2.04741 R23 2.63857 0.00001 -0.00001 0.00000 -0.00000 2.63857 R24 2.04805 -0.00000 0.00001 -0.00001 0.00000 2.04805 R25 2.73408 0.00004 -0.00004 0.00002 -0.00002 2.73406 R26 2.66717 -0.00001 0.00008 -0.00006 0.00002 2.66719 R27 2.63845 -0.00000 -0.00000 0.00001 0.00000 2.63845 R28 2.62597 0.00004 0.00015 0.00002 0.00017 2.62614 R29 2.62690 -0.00002 0.00003 -0.00004 -0.00001 2.62689 R30 2.04299 0.00009 0.00013 -0.00007 0.00006 2.04305 R31 2.64847 0.00001 0.00000 -0.00002 -0.00002 2.64845 R32 2.04779 -0.00000 0.00001 -0.00001 -0.00000 2.04779 R33 2.62435 0.00001 -0.00004 0.00001 -0.00003 2.62432 R34 2.04746 0.00000 0.00001 -0.00001 0.00000 2.04746 R35 2.04803 0.00000 0.00002 -0.00001 0.00000 2.04804 R36 2.17586 0.00008 0.00012 -0.00006 0.00006 2.17592 R37 2.64848 0.00001 0.00001 -0.00001 0.00000 2.64848 R38 2.64848 0.00001 0.00001 -0.00001 0.00000 2.64848 R39 2.62862 -0.00001 0.00002 -0.00003 -0.00000 2.62862 R40 2.66938 -0.00000 0.00001 -0.00001 0.00000 2.66938 R41 2.62717 -0.00000 0.00000 -0.00000 0.00000 2.62717 R42 2.04603 -0.00000 0.00002 -0.00001 0.00001 2.04604 R43 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R44 2.04785 0.00000 0.00001 -0.00001 0.00000 2.04786 R45 2.62440 -0.00000 -0.00001 0.00000 -0.00000 2.62439 R46 2.04741 0.00000 0.00001 -0.00001 0.00000 2.04741 R47 2.63893 -0.00000 0.00001 -0.00001 0.00000 2.63893 R48 2.04811 0.00000 0.00001 -0.00001 0.00000 2.04811 R49 2.73595 -0.00001 -0.00005 0.00001 -0.00003 2.73592 R50 2.66938 -0.00000 0.00001 -0.00001 0.00000 2.66938 R51 2.63893 -0.00000 0.00001 -0.00001 0.00000 2.63893 R52 2.62862 -0.00001 0.00002 -0.00003 -0.00000 2.62862 R53 2.62717 -0.00000 0.00000 -0.00000 0.00000 2.62717 R54 2.04603 -0.00000 0.00002 -0.00001 0.00001 2.04604 R55 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R56 2.04785 0.00000 0.00001 -0.00001 0.00000 2.04786 R57 2.62440 -0.00000 -0.00001 0.00000 -0.00000 2.62439 R58 2.04741 0.00000 0.00001 -0.00001 0.00000 2.04741 R59 2.04811 0.00000 0.00001 -0.00001 0.00000 2.04811 R60 2.17586 0.00008 0.00012 -0.00006 0.00006 2.17592 R61 2.65407 0.00000 0.00016 0.00001 0.00017 2.65424 R62 2.65873 0.00007 -0.00008 0.00014 0.00006 2.65879 R63 2.62597 0.00004 0.00015 0.00002 0.00017 2.62614 R64 2.66717 -0.00001 0.00008 -0.00006 0.00002 2.66719 R65 2.62690 -0.00002 0.00003 -0.00004 -0.00001 2.62689 R66 2.04299 0.00009 0.00013 -0.00007 0.00006 2.04305 R67 2.64847 0.00001 0.00000 -0.00002 -0.00002 2.64845 R68 2.04779 -0.00000 0.00001 -0.00001 -0.00000 2.04779 R69 2.62435 0.00001 -0.00004 0.00001 -0.00003 2.62432 R70 2.04746 0.00000 0.00001 -0.00001 0.00000 2.04746 R71 2.63845 -0.00000 -0.00000 0.00001 0.00000 2.63845 R72 2.04803 0.00000 0.00002 -0.00001 0.00000 2.04804 R73 2.73408 0.00004 -0.00004 0.00002 -0.00002 2.73406 R74 2.66766 -0.00000 0.00000 -0.00001 -0.00001 2.66765 R75 2.63857 0.00001 -0.00001 0.00000 -0.00000 2.63857 R76 2.62953 0.00002 -0.00000 0.00003 0.00002 2.62956 R77 2.62663 -0.00001 -0.00000 -0.00000 -0.00000 2.62663 R78 2.04528 0.00001 0.00004 -0.00006 -0.00001 2.04526 R79 2.64851 -0.00002 -0.00001 -0.00001 -0.00002 2.64849 R80 2.04781 0.00000 0.00001 -0.00001 0.00001 2.04782 R81 2.62346 0.00001 0.00001 -0.00001 -0.00000 2.62346 R82 2.04741 0.00000 0.00001 -0.00000 0.00000 2.04741 R83 2.04805 -0.00000 0.00001 -0.00001 0.00000 2.04805 R84 2.65710 0.00006 0.00013 -0.00002 0.00011 2.65721 R85 2.65710 0.00006 0.00013 -0.00002 0.00011 2.65721 R86 2.62818 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D184 -0.00502 0.00001 -0.00011 -0.00003 -0.00014 -0.00516 D185 0.01141 -0.00001 0.00007 0.00018 0.00024 0.01165 D186 -3.11890 -0.00002 0.00021 0.00020 0.00040 -3.11849 D187 3.14035 0.00000 -0.00003 -0.00004 -0.00007 3.14028 D188 0.01004 -0.00000 0.00011 -0.00002 0.00009 0.01013 D189 0.01229 -0.00001 0.00022 0.00011 0.00033 0.01262 D190 -3.08639 -0.00003 0.00009 0.00036 0.00045 -3.08595 D191 -3.14057 0.00000 0.00008 0.00009 0.00017 -3.14040 D192 0.04393 -0.00002 -0.00005 0.00033 0.00029 0.04422 D193 -0.00426 -0.00001 -0.00003 -0.00008 -0.00012 -0.00438 D194 -3.13636 -0.00002 -0.00016 0.00021 0.00005 -3.13631 D195 3.09826 0.00001 0.00008 -0.00031 -0.00023 3.09803 D196 -0.03384 0.00000 -0.00005 -0.00001 -0.00006 -0.03390 D197 0.02718 -0.00002 -0.00010 0.00046 0.00037 0.02755 D198 -3.12833 -0.00003 -0.00033 0.00002 -0.00030 -3.12864 D199 -3.12236 -0.00001 0.00001 0.00021 0.00023 -3.12213 D200 0.00531 -0.00002 -0.00022 -0.00023 -0.00044 0.00487 D201 3.12440 0.00002 0.00036 -0.00031 0.00005 3.12445 D202 -0.01395 0.00001 0.00010 -0.00016 -0.00006 -0.01401 D203 -0.00676 0.00001 0.00022 0.00002 0.00023 -0.00652 D204 3.13808 0.00000 -0.00004 0.00016 0.00013 3.13820 D205 3.12519 -0.00000 -0.00016 -0.00032 -0.00048 3.12471 D206 -0.01707 0.00001 -0.00075 0.00060 -0.00015 -0.01722 D207 0.00071 0.00001 0.00012 0.00022 0.00035 0.00105 D208 -3.14155 0.00003 -0.00047 0.00114 0.00068 -3.14088 D209 -0.00524 0.00000 -0.00003 -0.00002 -0.00005 -0.00529 D210 3.13699 0.00000 -0.00004 0.00013 0.00009 3.13708 D211 3.13702 -0.00001 0.00055 -0.00093 -0.00038 3.13664 D212 -0.00394 -0.00001 0.00054 -0.00078 -0.00024 -0.00418 D213 0.00378 -0.00001 0.00004 -0.00019 -0.00015 0.00363 D214 -3.13926 0.00000 0.00012 -0.00005 0.00007 -3.13919 D215 -3.13845 -0.00001 0.00005 -0.00033 -0.00029 -3.13874 D216 0.00170 0.00000 0.00013 -0.00020 -0.00007 0.00163 D217 0.00237 0.00000 -0.00013 0.00018 0.00005 0.00242 D218 3.14072 0.00002 0.00012 0.00004 0.00016 3.14088 D219 -3.13778 -0.00001 -0.00021 0.00005 -0.00017 -3.13794 D220 0.00057 0.00000 0.00004 -0.00010 -0.00006 0.00051 D221 0.03624 -0.00001 0.00038 -0.00007 0.00031 0.03654 D222 3.14034 0.00000 -0.00005 0.00022 0.00016 3.14051 D223 -3.10536 -0.00001 0.00039 -0.00007 0.00032 -3.10505 D224 -0.00126 0.00000 -0.00004 0.00022 0.00017 -0.00108 D225 3.14034 0.00000 -0.00006 0.00022 0.00016 3.14051 D226 0.03624 -0.00001 0.00037 -0.00007 0.00030 0.03654 D227 -0.00124 0.00000 -0.00006 0.00022 0.00015 -0.00109 D228 -3.10535 -0.00001 0.00036 -0.00007 0.00029 -3.10506 D229 3.11905 0.00000 -0.00008 -0.00000 -0.00008 3.11897 D230 -0.01657 0.00001 0.00018 -0.00010 0.00009 -0.01648 D231 0.01905 -0.00001 0.00040 -0.00032 0.00008 0.01913 D232 -3.11657 -0.00000 0.00066 -0.00042 0.00024 -3.11633 D233 -3.12514 -0.00000 -0.00008 -0.00004 -0.00011 -3.12525 D234 0.00319 -0.00001 0.00013 -0.00056 -0.00042 0.00276 D235 -0.01739 0.00001 -0.00046 0.00022 -0.00024 -0.01763 D236 3.11093 0.00000 -0.00025 -0.00030 -0.00055 3.11038 D237 -0.00740 0.00001 -0.00007 0.00013 0.00006 -0.00734 D238 3.13697 0.00001 0.00004 0.00017 0.00021 3.13719 D239 3.12828 -0.00000 -0.00033 0.00022 -0.00011 3.12818 D240 -0.01053 0.00000 -0.00021 0.00026 0.00005 -0.01048 D241 -0.00605 0.00000 -0.00020 0.00017 -0.00003 -0.00608 D242 3.14139 0.00001 -0.00004 0.00025 0.00021 -3.14159 D243 3.13275 -0.00000 -0.00032 0.00013 -0.00019 3.13256 D244 -0.00300 0.00000 -0.00016 0.00021 0.00005 -0.00295 D245 0.00792 -0.00001 0.00014 -0.00027 -0.00013 0.00779 D246 -3.12940 0.00000 0.00008 0.00017 0.00025 -3.12915 D247 -3.13953 -0.00001 -0.00002 -0.00036 -0.00037 -3.13991 D248 0.00633 -0.00000 -0.00008 0.00009 0.00001 0.00634 D249 0.00349 0.00000 0.00018 0.00008 0.00026 0.00375 D250 -3.12071 0.00001 -0.00009 0.00076 0.00067 -3.12004 D251 3.14082 -0.00001 0.00024 -0.00036 -0.00012 3.14070 D252 0.01661 0.00000 -0.00003 0.00032 0.00029 0.01690 D253 -0.00389 0.00001 -0.00017 0.00068 0.00051 -0.00338 D254 3.12189 0.00000 0.00009 0.00006 0.00015 3.12204 D255 3.12190 0.00000 0.00008 0.00006 0.00014 3.12204 D256 -0.03550 -0.00000 0.00034 -0.00056 -0.00022 -0.03572 D257 0.00318 -0.00001 0.00015 -0.00056 -0.00041 0.00277 D258 3.11092 0.00000 -0.00024 -0.00030 -0.00054 3.11039 D259 -3.12514 -0.00000 -0.00007 -0.00004 -0.00011 -3.12525 D260 -0.01740 0.00001 -0.00045 0.00022 -0.00023 -0.01763 D261 -3.12070 0.00001 -0.00011 0.00076 0.00066 -3.12005 D262 0.01662 0.00000 -0.00004 0.00032 0.00028 0.01690 D263 0.00349 0.00000 0.00018 0.00008 0.00026 0.00375 D264 3.14082 -0.00001 0.00024 -0.00036 -0.00012 3.14070 D265 3.11905 0.00000 -0.00008 -0.00000 -0.00008 3.11897 D266 -0.01657 0.00001 0.00018 -0.00010 0.00008 -0.01648 D267 0.01905 -0.00001 0.00039 -0.00032 0.00007 0.01912 D268 -3.11657 -0.00000 0.00065 -0.00042 0.00024 -3.11633 D269 -0.00740 0.00001 -0.00007 0.00013 0.00006 -0.00734 D270 3.13697 0.00001 0.00005 0.00017 0.00022 3.13719 D271 3.12828 -0.00000 -0.00033 0.00022 -0.00011 3.12818 D272 -0.01053 0.00000 -0.00021 0.00026 0.00005 -0.01048 D273 -0.00605 0.00000 -0.00020 0.00017 -0.00003 -0.00608 D274 3.14139 0.00001 -0.00004 0.00025 0.00021 -3.14159 D275 3.13275 -0.00000 -0.00031 0.00013 -0.00019 3.13256 D276 -0.00300 0.00000 -0.00016 0.00021 0.00005 -0.00295 D277 0.00792 -0.00001 0.00014 -0.00027 -0.00013 0.00779 D278 -3.12939 0.00000 0.00007 0.00017 0.00024 -3.12915 D279 -3.13954 -0.00001 -0.00002 -0.00036 -0.00037 -3.13991 D280 0.00634 -0.00000 -0.00008 0.00009 0.00000 0.00634 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.032108 0.001800 NO RMS Displacement 0.006432 0.001200 NO Predicted change in Energy=-2.360288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662609 0.000002 0.000033 2 6 0 -0.052302 1.199178 -0.205747 3 6 0 -1.459701 1.180354 -0.226629 4 6 0 -2.172493 0.000021 0.000046 5 6 0 -1.459714 -1.180320 0.226725 6 6 0 -0.052316 -1.199165 0.205823 7 7 0 0.606676 -2.424880 0.437490 8 6 0 0.564923 -3.555218 -0.399263 9 6 0 -0.022422 -3.710638 -1.651122 10 6 0 0.104810 -4.945976 -2.275392 11 6 0 0.804754 -5.999924 -1.672462 12 6 0 1.390116 -5.837150 -0.424196 13 6 0 1.269306 -4.607096 0.225378 14 6 0 1.726808 -4.112841 1.505860 15 6 0 1.289902 -2.775087 1.613649 16 6 0 1.495001 -2.027060 2.766751 17 6 0 2.188314 -2.628101 3.810984 18 6 0 2.655790 -3.945620 3.711934 19 6 0 2.422999 -4.695619 2.566563 20 1 0 2.766594 -5.721323 2.499941 21 1 0 3.193617 -4.385167 4.543469 22 1 0 2.365587 -2.065063 4.719743 23 1 0 1.125404 -1.014765 2.853408 24 1 0 1.930781 -6.652462 0.042205 25 1 0 0.887244 -6.949773 -2.187076 26 1 0 -0.347572 -5.093031 -3.249067 27 1 0 -0.561810 -2.903652 -2.129895 28 6 0 -2.183871 -2.368780 0.556671 29 7 0 -2.774796 -3.314249 0.844286 30 7 0 -3.583454 0.000024 0.000031 31 6 0 -4.401248 0.415691 1.059596 32 6 0 -4.040125 0.891733 2.315727 33 6 0 -5.064955 1.229159 3.192442 34 6 0 -6.411754 1.091365 2.828057 35 6 0 -6.762375 0.608407 1.574065 36 6 0 -5.751698 0.263613 0.674202 37 6 0 -5.751682 -0.263540 -0.674202 38 6 0 -4.401223 -0.415636 -1.059557 39 6 0 -4.040068 -0.891683 -2.315676 40 6 0 -5.064877 -1.229095 -3.192422 41 6 0 -6.411685 -1.091284 -2.828077 42 6 0 -6.762336 -0.608321 -1.574096 43 1 0 -7.804624 -0.498815 -1.297870 44 1 0 -7.185887 -1.363202 -3.535551 45 1 0 -4.814345 -1.604658 -4.177585 46 1 0 -3.001987 -0.996562 -2.604923 47 1 0 -7.804655 0.498915 1.297808 48 1 0 -7.185973 1.363294 3.535508 49 1 0 -4.814448 1.604718 4.177612 50 1 0 -3.002051 0.996600 2.605004 51 6 0 -2.183843 2.368824 -0.556571 52 7 0 -2.774732 3.314286 -0.844283 53 7 0 0.606706 2.424878 -0.437452 54 6 0 1.289889 2.775056 -1.613644 55 6 0 1.494914 2.027014 -2.766749 56 6 0 2.188201 2.628025 -3.811016 57 6 0 2.655723 3.945529 -3.711996 58 6 0 2.423003 4.695546 -2.566622 59 6 0 1.726840 4.112798 -1.505885 60 6 0 1.269401 4.607078 -0.225390 61 6 0 0.565013 3.555226 0.399289 62 6 0 -0.022281 3.710675 1.651168 63 6 0 0.105009 4.946016 2.275420 64 6 0 0.804960 5.999939 1.672453 65 6 0 1.390270 5.837136 0.424167 66 1 0 1.930941 6.652428 -0.042263 67 1 0 0.887496 6.949791 2.187055 68 1 0 -0.347332 5.093094 3.249111 69 1 0 -0.561671 2.903709 2.129970 70 1 0 2.766632 5.721240 -2.500023 71 1 0 3.193529 4.385053 -4.543558 72 1 0 2.365416 2.064975 -4.719779 73 1 0 1.125277 1.014732 -2.853383 74 7 0 2.075998 -0.000009 0.000008 75 6 0 2.901982 -0.615472 -0.957163 76 6 0 2.556652 -1.310889 -2.111033 77 6 0 3.585500 -1.801443 -2.906165 78 6 0 4.930149 -1.598162 -2.567448 79 6 0 5.269551 -0.889482 -1.423168 80 6 0 4.251243 -0.389725 -0.608767 81 6 0 4.251271 0.389670 0.608705 82 6 0 2.902027 0.615443 0.957149 83 6 0 2.556752 1.310873 2.111027 84 6 0 3.585636 1.801408 2.906122 85 6 0 4.930269 1.598099 2.567359 86 6 0 5.269618 0.889409 1.423069 87 1 0 6.309125 0.721663 1.166164 88 1 0 5.709051 1.993519 3.208558 89 1 0 3.338611 2.349808 3.807608 90 1 0 1.524280 1.464880 2.391609 91 1 0 6.309070 -0.721757 -1.166299 92 1 0 5.708900 -1.993595 -3.208675 93 1 0 3.338432 -2.349833 -3.807646 94 1 0 1.524167 -1.464873 -2.391582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531461 0.0437022 0.0332879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.2809202485 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.2627859793 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.66D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000632 -0.000003 0.000011 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162685488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 4174 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-14 for 4640 4593. Error on total polarization charges = 0.09876 SCF Done: E(RB3LYP) = -2482.49739009 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023697 0.000000302 0.000000679 2 6 0.000032949 0.000039612 0.000092024 3 6 0.000021227 -0.000039514 -0.000003219 4 6 0.000001467 0.000000233 -0.000000167 5 6 0.000020297 0.000038983 0.000000653 6 6 0.000032870 -0.000039197 -0.000092149 7 7 -0.000044914 0.000020703 0.000077200 8 6 0.000010565 -0.000026083 -0.000003482 9 6 -0.000009605 -0.000014470 0.000009475 10 6 -0.000003721 0.000006675 0.000006404 11 6 -0.000003103 0.000000899 0.000006659 12 6 0.000003586 -0.000004036 0.000001854 13 6 0.000017744 0.000007934 0.000017546 14 6 -0.000003212 -0.000008600 -0.000001090 15 6 0.000003155 -0.000006150 -0.000002594 16 6 -0.000029778 -0.000028039 -0.000036078 17 6 0.000005778 0.000007500 0.000003654 18 6 0.000002749 -0.000008838 0.000010779 19 6 -0.000000148 0.000003704 0.000003192 20 1 -0.000002062 -0.000002956 0.000004869 21 1 -0.000001248 -0.000008064 0.000005946 22 1 -0.000002064 -0.000008632 0.000002855 23 1 -0.000012052 0.000109512 0.000133395 24 1 -0.000003456 0.000001934 0.000008409 25 1 0.000001741 0.000001697 0.000008691 26 1 0.000003396 0.000003766 0.000004491 27 1 0.000009662 0.000018278 0.000001617 28 6 -0.000015471 -0.000023694 0.000015916 29 7 0.000009040 0.000007180 0.000002224 30 7 -0.000012953 0.000000112 -0.000000717 31 6 0.000001165 -0.000003036 0.000001551 32 6 0.000000916 -0.000002098 -0.000006959 33 6 -0.000001595 0.000000221 -0.000000386 34 6 -0.000000468 -0.000005320 -0.000002140 35 6 0.000000855 0.000000467 0.000002096 36 6 0.000000063 0.000015679 -0.000000946 37 6 -0.000000024 -0.000015722 0.000000835 38 6 0.000000980 0.000003257 -0.000001239 39 6 0.000001062 0.000002277 0.000007116 40 6 -0.000001621 -0.000000196 0.000000368 41 6 -0.000000436 0.000005306 0.000002096 42 6 0.000000863 -0.000000528 -0.000002071 43 1 -0.000000046 0.000002090 0.000001102 44 1 0.000000071 0.000004911 0.000002725 45 1 0.000000725 0.000005844 0.000002652 46 1 -0.000002665 -0.000001783 0.000000907 47 1 -0.000000051 -0.000002087 -0.000001113 48 1 0.000000071 -0.000004911 -0.000002736 49 1 0.000000725 -0.000005877 -0.000002672 50 1 -0.000002762 0.000001842 -0.000000952 51 6 -0.000017242 0.000022557 -0.000009045 52 7 0.000009975 -0.000006334 -0.000005867 53 7 -0.000044811 -0.000020143 -0.000077743 54 6 0.000003106 0.000005976 0.000002664 55 6 -0.000029797 0.000028049 0.000036260 56 6 0.000005842 -0.000007545 -0.000003647 57 6 0.000002751 0.000008860 -0.000010812 58 6 -0.000000081 -0.000003708 -0.000003128 59 6 -0.000003225 0.000008671 0.000001022 60 6 0.000017782 -0.000007765 -0.000017450 61 6 0.000010178 0.000025778 0.000003348 62 6 -0.000009481 0.000014493 -0.000009691 63 6 -0.000003754 -0.000006557 -0.000006473 64 6 -0.000003053 -0.000000876 -0.000006728 65 6 0.000003641 0.000003944 -0.000001774 66 1 -0.000003465 -0.000001958 -0.000008404 67 1 0.000001730 -0.000001698 -0.000008698 68 1 0.000003413 -0.000003772 -0.000004497 69 1 0.000010004 -0.000018498 -0.000001604 70 1 -0.000002038 0.000002946 -0.000004877 71 1 -0.000001264 0.000008058 -0.000005946 72 1 -0.000002059 0.000008650 -0.000002852 73 1 -0.000011671 -0.000109981 -0.000133425 74 7 0.000017821 0.000000116 -0.000000330 75 6 -0.000011870 -0.000027152 -0.000022356 76 6 -0.000001159 0.000025232 0.000022307 77 6 0.000001532 0.000004102 0.000003160 78 6 -0.000000628 -0.000001180 -0.000002602 79 6 0.000001825 0.000021736 0.000006458 80 6 0.000002387 -0.000004909 0.000005218 81 6 0.000002404 0.000004903 -0.000005223 82 6 -0.000011720 0.000027006 0.000022425 83 6 -0.000001124 -0.000025373 -0.000021982 84 6 0.000001464 -0.000004103 -0.000003191 85 6 -0.000000637 0.000001208 0.000002590 86 6 0.000001508 -0.000021767 -0.000006389 87 1 -0.000001238 0.000004314 -0.000002085 88 1 0.000000612 -0.000004188 -0.000003782 89 1 -0.000001873 -0.000004470 -0.000003641 90 1 0.000006331 0.000000490 0.000004131 91 1 -0.000001231 -0.000004311 0.000002106 92 1 0.000000617 0.000004180 0.000003799 93 1 -0.000001895 0.000004469 0.000003646 94 1 0.000006432 -0.000000535 -0.000004163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133425 RMS 0.000021181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212094 RMS 0.000036612 Search for a local minimum. Step number 12 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.16D-06 DEPred=-2.36D-06 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.21D-02 DXMaxT set to 7.56D-02 ITU= 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00471 0.01250 0.01411 0.01552 0.01585 Eigenvalues --- 0.01615 0.01630 0.01635 0.01747 0.01752 Eigenvalues --- 0.01761 0.01762 0.01764 0.01769 0.01799 Eigenvalues --- 0.01831 0.01852 0.01877 0.01895 0.01896 Eigenvalues --- 0.01897 0.01909 0.01929 0.01930 0.01934 Eigenvalues --- 0.01938 0.01947 0.01948 0.01952 0.01971 Eigenvalues --- 0.01979 0.01982 0.01983 0.02000 0.02045 Eigenvalues --- 0.02052 0.02093 0.02109 0.02121 0.02122 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02129 Eigenvalues --- 0.02140 0.02153 0.02153 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.02161 0.02162 0.02163 Eigenvalues --- 0.02169 0.02175 0.02190 0.02194 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02196 0.02199 Eigenvalues --- 0.02200 0.02205 0.02206 0.02208 0.02208 Eigenvalues --- 0.02210 0.02211 0.02212 0.02212 0.02217 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02267 Eigenvalues --- 0.02379 0.02649 0.03509 0.04999 0.05000 Eigenvalues --- 0.05012 0.05794 0.10703 0.15920 0.15989 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16028 0.16037 0.16455 Eigenvalues --- 0.21984 0.21991 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22004 0.22586 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22613 0.22619 Eigenvalues --- 0.22707 0.23827 0.24293 0.24449 0.24477 Eigenvalues --- 0.24487 0.24494 0.24524 0.24622 0.24718 Eigenvalues --- 0.24895 0.24927 0.24954 0.24956 0.24962 Eigenvalues --- 0.24978 0.24983 0.24986 0.24992 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25076 Eigenvalues --- 0.25087 0.25419 0.25986 0.29200 0.31825 Eigenvalues --- 0.35564 0.35564 0.35570 0.35572 0.35578 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35591 Eigenvalues --- 0.35591 0.35604 0.35604 0.35609 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35611 0.35696 Eigenvalues --- 0.35699 0.35770 0.35783 0.35784 0.35902 Eigenvalues --- 0.35975 0.36133 0.36450 0.36521 0.36563 Eigenvalues --- 0.36566 0.36568 0.36592 0.36932 0.38049 Eigenvalues --- 0.40073 0.40457 0.40495 0.40551 0.40887 Eigenvalues --- 0.40948 0.41030 0.42016 0.42519 0.42673 Eigenvalues --- 0.42676 0.42778 0.42805 0.42820 0.42823 Eigenvalues --- 0.42921 0.42956 0.43073 0.43126 0.43362 Eigenvalues --- 0.43600 0.43699 0.43714 0.43738 0.43879 Eigenvalues --- 0.43940 0.44302 0.44524 0.44617 0.44636 Eigenvalues --- 0.44640 0.44658 0.44670 0.44783 0.44792 Eigenvalues --- 0.44941 0.45445 0.45649 0.45866 0.46304 Eigenvalues --- 0.46305 0.46307 0.46317 0.46338 0.46377 Eigenvalues --- 0.46386 0.46453 0.46996 0.46998 0.47035 Eigenvalues --- 0.47038 0.47040 0.47042 0.47079 0.47094 Eigenvalues --- 0.47400 0.47418 0.47429 0.47436 0.47446 Eigenvalues --- 0.47481 0.47498 0.47648 0.61516 1.34636 Eigenvalues --- 1.36536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.44157927D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73913 -2.00000 0.94876 0.32332 1.11104 RFO-DIIS coefs: -0.14594 -0.01235 0.03605 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00259376 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 -0.00009 -0.00008 0.00003 -0.00005 2.66672 R2 2.66677 -0.00009 -0.00008 0.00004 -0.00005 2.66672 R3 2.67092 -0.00001 0.00006 0.00000 0.00006 2.67098 R4 2.66013 0.00001 0.00004 0.00003 0.00007 2.66020 R5 2.66600 -0.00008 0.00013 -0.00007 0.00006 2.66606 R6 2.64065 0.00000 -0.00002 -0.00002 -0.00004 2.64060 R7 2.70284 0.00001 0.00005 -0.00001 0.00004 2.70288 R8 2.64064 0.00001 -0.00002 -0.00002 -0.00004 2.64061 R9 2.66633 -0.00002 -0.00007 0.00001 -0.00005 2.66628 R10 2.66013 0.00001 0.00004 0.00003 0.00007 2.66020 R11 2.70284 0.00001 0.00005 -0.00001 0.00004 2.70288 R12 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D255 3.12204 -0.00001 -0.00006 -0.00017 -0.00023 3.12181 D256 -0.03572 -0.00001 0.00005 -0.00029 -0.00024 -0.03596 D257 0.00277 0.00001 0.00014 0.00005 0.00018 0.00295 D258 3.11039 -0.00000 0.00016 -0.00017 -0.00001 3.11038 D259 -3.12525 0.00001 0.00005 0.00014 0.00019 -3.12506 D260 -0.01763 -0.00001 0.00007 -0.00007 -0.00000 -0.01763 D261 -3.12005 0.00000 -0.00021 0.00015 -0.00005 -3.12010 D262 0.01690 0.00000 -0.00008 0.00015 0.00006 0.01696 D263 0.00375 0.00000 -0.00009 0.00003 -0.00006 0.00369 D264 3.14070 0.00000 0.00003 0.00002 0.00006 3.14075 D265 3.11897 -0.00001 0.00001 -0.00020 -0.00019 3.11878 D266 -0.01648 -0.00001 -0.00003 -0.00012 -0.00016 -0.01664 D267 0.01912 0.00001 -0.00001 0.00006 0.00004 0.01917 D268 -3.11633 0.00000 -0.00006 0.00014 0.00008 -3.11625 D269 -0.00734 -0.00000 -0.00001 -0.00001 -0.00002 -0.00736 D270 3.13719 -0.00000 -0.00011 0.00008 -0.00002 3.13716 D271 3.12818 -0.00000 0.00003 -0.00009 -0.00006 3.12812 D272 -0.01048 0.00000 -0.00006 0.00000 -0.00006 -0.01054 D273 -0.00608 -0.00000 -0.00001 -0.00004 -0.00005 -0.00613 D274 -3.14159 0.00000 -0.00009 0.00010 0.00001 -3.14158 D275 3.13256 -0.00000 0.00008 -0.00012 -0.00004 3.13252 D276 -0.00295 -0.00000 0.00000 0.00001 0.00001 -0.00293 D277 0.00779 0.00000 0.00006 0.00002 0.00009 0.00788 D278 -3.12915 0.00000 -0.00006 0.00003 -0.00003 -3.12918 D279 -3.13991 -0.00000 0.00014 -0.00011 0.00003 -3.13987 D280 0.00634 -0.00000 0.00002 -0.00010 -0.00009 0.00625 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012450 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-1.454095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662829 -0.000015 -0.000006 2 6 0 -0.052018 1.199042 -0.206525 3 6 0 -1.459446 1.180130 -0.227737 4 6 0 -2.172240 0.000035 0.000038 5 6 0 -1.459480 -1.180083 0.227804 6 6 0 -0.052052 -1.199046 0.206549 7 7 0 0.607093 -2.424739 0.438104 8 6 0 0.563443 -3.555635 -0.397848 9 6 0 -0.025337 -3.711353 -1.648995 10 6 0 0.100028 -4.947248 -2.272537 11 6 0 0.799577 -6.001456 -1.669599 12 6 0 1.386470 -5.838349 -0.422095 13 6 0 1.267514 -4.607725 0.226740 14 6 0 1.726987 -4.112984 1.506337 15 6 0 1.291464 -2.774736 1.613710 16 6 0 1.498995 -2.026038 2.765972 17 6 0 2.193045 -2.626991 3.809755 18 6 0 2.658995 -3.945074 3.711089 19 6 0 2.423975 -4.695665 2.566569 20 1 0 2.766532 -5.721736 2.500242 21 1 0 3.197472 -4.384561 4.542237 22 1 0 2.372167 -2.063439 4.717831 23 1 0 1.130763 -1.013226 2.852277 24 1 0 1.926930 -6.653815 0.044274 25 1 0 0.880559 -6.951758 -2.183617 26 1 0 -0.353579 -5.094567 -3.245600 27 1 0 -0.564342 -2.904117 -2.127792 28 6 0 -2.183641 -2.368285 0.558758 29 7 0 -2.774989 -3.313178 0.847356 30 7 0 -3.583172 0.000056 0.000034 31 6 0 -4.400942 0.417622 1.058862 32 6 0 -4.039791 0.896021 2.314093 33 6 0 -5.064607 1.235160 3.190164 34 6 0 -6.411412 1.096745 2.826032 35 6 0 -6.762062 0.611490 1.572931 36 6 0 -5.751400 0.264947 0.673724 37 6 0 -5.751398 -0.264758 -0.673694 38 6 0 -4.400939 -0.417479 -1.058809 39 6 0 -4.039782 -0.895886 -2.314036 40 6 0 -5.064594 -1.234988 -3.190126 41 6 0 -6.411401 -1.096528 -2.826017 42 6 0 -6.762056 -0.611265 -1.572920 43 1 0 -7.804343 -0.501276 -1.296888 44 1 0 -7.185600 -1.369773 -3.532983 45 1 0 -4.814076 -1.612392 -4.174588 46 1 0 -3.001696 -1.001339 -2.603061 47 1 0 -7.804348 0.501537 1.296880 48 1 0 -7.185615 1.370019 3.532984 49 1 0 -4.814094 1.612559 4.174630 50 1 0 -3.001706 1.001441 2.603136 51 6 0 -2.183573 2.368357 -0.558675 52 7 0 -2.774899 3.313283 -0.847209 53 7 0 0.607167 2.424711 -0.438091 54 6 0 1.291455 2.774712 -1.613744 55 6 0 1.498831 2.026047 -2.766055 56 6 0 2.192826 2.626997 -3.809876 57 6 0 2.658871 3.945046 -3.711198 58 6 0 2.423998 4.695609 -2.566629 59 6 0 1.727067 4.112930 -1.506358 60 6 0 1.267730 4.607651 -0.226704 61 6 0 0.563651 3.555578 0.397905 62 6 0 -0.025013 3.711281 1.649108 63 6 0 0.100473 4.947147 2.272685 64 6 0 0.800029 6.001338 1.669726 65 6 0 1.386808 5.838244 0.422166 66 1 0 1.927275 6.653697 -0.044217 67 1 0 0.881108 6.951616 2.183772 68 1 0 -0.353043 5.094456 3.245792 69 1 0 -0.564020 2.904057 2.127922 70 1 0 2.766622 5.721656 -2.500293 71 1 0 3.197302 4.384532 -4.542376 72 1 0 2.371829 2.063470 -4.717991 73 1 0 1.130517 1.013265 -2.852369 74 7 0 2.076249 -0.000033 -0.000029 75 6 0 2.902225 -0.616152 -0.956778 76 6 0 2.556885 -1.312217 -2.110264 77 6 0 3.585725 -1.803161 -2.905163 78 6 0 4.930377 -1.599613 -2.566606 79 6 0 5.269789 -0.890221 -1.422768 80 6 0 4.251485 -0.390104 -0.608580 81 6 0 4.251512 0.389972 0.608469 82 6 0 2.902267 0.616072 0.956692 83 6 0 2.556975 1.312169 2.110173 84 6 0 3.585848 1.803082 2.905047 85 6 0 4.930487 1.599474 2.566470 86 6 0 5.269850 0.890057 1.422633 87 1 0 6.309363 0.722120 1.165882 88 1 0 5.709253 1.995201 3.207499 89 1 0 3.338827 2.352020 3.806207 90 1 0 1.524489 1.466361 2.390623 91 1 0 6.309313 -0.722323 -1.166037 92 1 0 5.709116 -1.995362 -3.207653 93 1 0 3.338666 -2.352077 -3.806326 94 1 0 1.524388 -1.466360 -2.390702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531475 0.0437095 0.0332814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.3462035563 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.3280738906 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000237 -0.000003 0.000005 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163039152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 5440 3947. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 5.78D-14 for 4635 4597. Error on total polarization charges = 0.09875 SCF Done: E(RB3LYP) = -2482.49739031 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024632 0.000000779 -0.000001027 2 6 0.000017491 0.000064511 0.000083858 3 6 -0.000016367 0.000036350 -0.000018313 4 6 0.000003293 -0.000000091 0.000000466 5 6 -0.000015670 -0.000036334 0.000020216 6 6 0.000016905 -0.000066484 -0.000083848 7 7 -0.000007583 0.000045604 0.000054417 8 6 0.000019942 -0.000025921 -0.000014497 9 6 -0.000016599 -0.000004845 0.000014416 10 6 -0.000001769 0.000003300 0.000003820 11 6 -0.000000765 0.000001476 0.000007481 12 6 0.000002621 -0.000002035 0.000004944 13 6 0.000005046 0.000005260 0.000010700 14 6 0.000004899 -0.000001417 0.000001337 15 6 -0.000008045 -0.000006051 -0.000010295 16 6 -0.000008371 -0.000035322 -0.000017119 17 6 0.000004212 -0.000001633 0.000008753 18 6 -0.000000581 -0.000009247 0.000007058 19 6 -0.000004045 0.000001844 0.000004943 20 1 -0.000000004 -0.000003803 0.000006492 21 1 -0.000000687 -0.000007379 0.000006217 22 1 -0.000001209 -0.000005212 0.000003625 23 1 -0.000015195 0.000108453 0.000134537 24 1 -0.000001239 0.000000471 0.000008032 25 1 0.000000169 0.000002762 0.000008885 26 1 0.000000440 0.000005247 0.000006582 27 1 0.000006222 0.000010646 0.000005058 28 6 -0.000002917 0.000036724 0.000008522 29 7 0.000009043 -0.000024789 -0.000001701 30 7 -0.000016382 -0.000000078 -0.000000342 31 6 0.000008482 0.000018933 0.000005907 32 6 0.000005775 -0.000007633 -0.000005634 33 6 0.000000011 -0.000005737 -0.000001000 34 6 -0.000000116 -0.000004019 -0.000000983 35 6 -0.000000981 -0.000004022 -0.000001593 36 6 -0.000002405 0.000000514 -0.000001126 37 6 -0.000002335 -0.000000421 0.000001129 38 6 0.000008410 -0.000019203 -0.000005815 39 6 0.000005838 0.000007511 0.000005786 40 6 0.000000024 0.000005713 0.000001000 41 6 -0.000000113 0.000004029 0.000000942 42 6 -0.000000972 0.000004050 0.000001585 43 1 0.000000124 0.000001535 0.000000490 44 1 0.000000058 0.000003452 0.000001309 45 1 -0.000000024 0.000005093 0.000002187 46 1 0.000001167 0.000005008 0.000000994 47 1 0.000000114 -0.000001555 -0.000000517 48 1 0.000000033 -0.000003444 -0.000001349 49 1 -0.000000048 -0.000005074 -0.000002200 50 1 0.000001147 -0.000005016 -0.000000911 51 6 -0.000003204 -0.000035428 -0.000012590 52 7 0.000008736 0.000024439 0.000003418 53 7 -0.000007762 -0.000043958 -0.000053655 54 6 -0.000007283 0.000006337 0.000010075 55 6 -0.000008719 0.000034807 0.000017011 56 6 0.000004153 0.000001598 -0.000008730 57 6 -0.000000503 0.000009343 -0.000007046 58 6 -0.000003968 -0.000001890 -0.000004924 59 6 0.000004810 0.000001636 -0.000001510 60 6 0.000004980 -0.000005312 -0.000010522 61 6 0.000020400 0.000025725 0.000014857 62 6 -0.000015876 0.000005436 -0.000014043 63 6 -0.000001635 -0.000003369 -0.000003687 64 6 -0.000000941 -0.000001458 -0.000007467 65 6 0.000002557 0.000002035 -0.000004982 66 1 -0.000001235 -0.000000446 -0.000008032 67 1 0.000000164 -0.000002731 -0.000008854 68 1 0.000000377 -0.000005245 -0.000006601 69 1 0.000006872 -0.000010475 -0.000004603 70 1 -0.000000010 0.000003820 -0.000006441 71 1 -0.000000700 0.000007364 -0.000006211 72 1 -0.000001200 0.000005244 -0.000003603 73 1 -0.000014803 -0.000108894 -0.000135042 74 7 0.000026644 0.000000140 0.000000502 75 6 -0.000013132 -0.000013562 -0.000011779 76 6 -0.000008111 0.000007530 0.000010103 77 6 -0.000001359 0.000000471 -0.000000996 78 6 0.000001084 0.000003728 0.000002118 79 6 0.000002879 0.000007014 -0.000000413 80 6 0.000001062 -0.000011081 -0.000004890 81 6 0.000001126 0.000011268 0.000005006 82 6 -0.000013363 0.000013131 0.000011245 83 6 -0.000009270 -0.000007701 -0.000010097 84 6 -0.000001287 -0.000000629 0.000000981 85 6 0.000001105 -0.000003663 -0.000002000 86 6 0.000002707 -0.000006884 0.000000489 87 1 -0.000001309 0.000001014 -0.000002668 88 1 -0.000000469 -0.000004666 -0.000002742 89 1 -0.000000485 -0.000005295 -0.000003433 90 1 0.000003272 -0.000000982 0.000000177 91 1 -0.000001313 -0.000001048 0.000002646 92 1 -0.000000457 0.000004634 0.000002741 93 1 -0.000000463 0.000005356 0.000003485 94 1 0.000004252 0.000000147 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135042 RMS 0.000020322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205256 RMS 0.000034811 Search for a local minimum. Step number 13 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.20D-07 DEPred=-1.45D-06 R= 1.51D-01 Trust test= 1.51D-01 RLast= 5.67D-03 DXMaxT set to 7.56D-02 ITU= 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00416 0.00799 0.01432 0.01518 0.01559 Eigenvalues --- 0.01585 0.01631 0.01635 0.01747 0.01754 Eigenvalues --- 0.01761 0.01762 0.01765 0.01769 0.01811 Eigenvalues --- 0.01831 0.01852 0.01883 0.01895 0.01896 Eigenvalues --- 0.01897 0.01911 0.01929 0.01930 0.01932 Eigenvalues --- 0.01938 0.01947 0.01948 0.01970 0.01971 Eigenvalues --- 0.01979 0.01982 0.01983 0.01987 0.02050 Eigenvalues --- 0.02052 0.02093 0.02110 0.02120 0.02122 Eigenvalues --- 0.02124 0.02125 0.02126 0.02127 0.02128 Eigenvalues --- 0.02141 0.02153 0.02153 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02157 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.02161 0.02161 0.02163 Eigenvalues --- 0.02169 0.02181 0.02188 0.02194 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02197 0.02199 Eigenvalues --- 0.02204 0.02206 0.02207 0.02208 0.02209 Eigenvalues --- 0.02211 0.02211 0.02212 0.02215 0.02217 Eigenvalues --- 0.02217 0.02219 0.02223 0.02227 0.02278 Eigenvalues --- 0.02420 0.02619 0.03849 0.05000 0.05002 Eigenvalues --- 0.05013 0.06252 0.11374 0.15935 0.15979 Eigenvalues --- 0.15990 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16022 0.16057 0.16357 Eigenvalues --- 0.21990 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22010 0.22589 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22608 0.22655 Eigenvalues --- 0.22708 0.23870 0.24256 0.24450 0.24478 Eigenvalues --- 0.24486 0.24494 0.24524 0.24676 0.24714 Eigenvalues --- 0.24843 0.24927 0.24954 0.24957 0.24965 Eigenvalues --- 0.24977 0.24979 0.24983 0.24992 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25013 0.25038 Eigenvalues --- 0.25126 0.25658 0.25794 0.29684 0.31751 Eigenvalues --- 0.35551 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35703 0.35770 0.35771 0.35783 0.35902 Eigenvalues --- 0.35976 0.36109 0.36448 0.36521 0.36565 Eigenvalues --- 0.36568 0.36589 0.36595 0.37048 0.38339 Eigenvalues --- 0.40072 0.40421 0.40458 0.40559 0.40887 Eigenvalues --- 0.40974 0.41030 0.41967 0.42579 0.42650 Eigenvalues --- 0.42673 0.42785 0.42805 0.42820 0.42823 Eigenvalues --- 0.42918 0.42979 0.43116 0.43127 0.43359 Eigenvalues --- 0.43600 0.43699 0.43738 0.43755 0.43879 Eigenvalues --- 0.43981 0.44303 0.44451 0.44613 0.44636 Eigenvalues --- 0.44640 0.44649 0.44659 0.44786 0.44892 Eigenvalues --- 0.44941 0.45649 0.45688 0.45742 0.46303 Eigenvalues --- 0.46305 0.46306 0.46307 0.46338 0.46378 Eigenvalues --- 0.46390 0.46661 0.46990 0.46998 0.47019 Eigenvalues --- 0.47035 0.47040 0.47055 0.47079 0.47092 Eigenvalues --- 0.47395 0.47400 0.47429 0.47445 0.47481 Eigenvalues --- 0.47498 0.47524 0.48505 0.54476 1.34636 Eigenvalues --- 1.34814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.84859109D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35801 -0.38056 -2.00000 0.86522 -0.00418 RFO-DIIS coefs: 1.12632 0.03518 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00388260 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 -0.00006 -0.00001 0.00002 0.00001 2.66673 R2 2.66672 -0.00006 -0.00001 0.00002 0.00001 2.66673 R3 2.67098 0.00001 0.00003 0.00007 0.00010 2.67108 R4 2.66020 -0.00001 0.00002 0.00006 0.00008 2.66027 R5 2.66606 -0.00011 0.00001 -0.00001 0.00001 2.66607 R6 2.64060 0.00003 -0.00001 -0.00002 -0.00003 2.64057 R7 2.70288 -0.00001 0.00001 0.00001 0.00002 2.70290 R8 2.64061 0.00003 -0.00001 -0.00003 -0.00004 2.64057 R9 2.66628 0.00001 -0.00002 0.00002 -0.00000 2.66627 R10 2.66020 -0.00000 0.00002 0.00006 0.00008 2.66028 R11 2.70288 -0.00001 0.00001 0.00001 0.00002 2.70290 R12 2.66606 -0.00011 0.00002 -0.00001 0.00000 2.66607 R13 2.65884 0.00000 0.00001 0.00007 0.00009 2.65893 R14 2.65432 -0.00015 0.00004 0.00008 0.00012 2.65444 R15 2.62956 -0.00000 -0.00000 0.00001 0.00001 2.62956 R16 2.66761 0.00002 -0.00002 -0.00004 -0.00006 2.66755 R17 2.62662 -0.00000 -0.00000 -0.00001 -0.00001 2.62662 R18 2.04528 0.00001 0.00001 0.00001 0.00001 2.04529 R19 2.64849 0.00001 0.00000 -0.00000 -0.00000 2.64849 R20 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R21 2.62346 0.00001 0.00000 -0.00000 0.00000 2.62346 R22 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R23 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R24 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R25 2.73407 0.00004 0.00000 0.00001 0.00001 2.73408 R26 2.66720 -0.00005 0.00001 -0.00002 -0.00001 2.66720 R27 2.63845 -0.00000 -0.00000 0.00000 0.00000 2.63845 R28 2.62619 -0.00009 0.00003 -0.00002 0.00001 2.62620 R29 2.62688 -0.00000 -0.00000 -0.00002 -0.00002 2.62686 R30 2.04303 0.00009 0.00000 -0.00000 -0.00000 2.04303 R31 2.64844 0.00004 -0.00000 0.00000 0.00000 2.64844 R32 2.04778 -0.00000 -0.00000 -0.00000 -0.00001 2.04778 R33 2.62430 0.00003 -0.00001 -0.00001 -0.00002 2.62428 R34 2.04747 -0.00000 0.00000 0.00000 0.00000 2.04747 R35 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R36 2.17590 0.00003 -0.00000 -0.00002 -0.00002 2.17588 R37 2.64847 0.00001 0.00000 -0.00002 -0.00002 2.64844 R38 2.64847 0.00001 0.00000 -0.00002 -0.00002 2.64845 R39 2.62862 0.00000 0.00000 0.00000 0.00001 2.62863 R40 2.66939 -0.00000 -0.00000 0.00001 0.00001 2.66940 R41 2.62717 -0.00000 -0.00000 0.00000 0.00000 2.62717 R42 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R43 2.64942 -0.00000 0.00000 -0.00000 0.00000 2.64942 R44 2.04786 0.00000 -0.00000 -0.00000 -0.00000 2.04785 R45 2.62440 -0.00000 0.00000 0.00000 0.00000 2.62440 R46 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R47 2.63893 -0.00000 -0.00000 -0.00000 -0.00000 2.63893 R48 2.04811 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.73594 -0.00000 0.00001 0.00001 0.00002 2.73596 R50 2.66939 -0.00000 -0.00000 0.00001 0.00001 2.66940 R51 2.63893 -0.00000 -0.00000 -0.00000 -0.00000 2.63893 R52 2.62862 0.00000 0.00000 0.00000 0.00001 2.62863 R53 2.62717 -0.00000 -0.00000 0.00000 -0.00000 2.62717 R54 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R55 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R56 2.04786 0.00000 -0.00000 -0.00000 -0.00000 2.04785 R57 2.62440 -0.00000 0.00000 0.00000 0.00000 2.62440 R58 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R59 2.04811 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R60 2.17590 0.00003 -0.00000 -0.00002 -0.00002 2.17588 R61 2.65431 -0.00015 0.00004 0.00008 0.00011 2.65443 R62 2.65884 0.00000 0.00001 0.00007 0.00009 2.65893 R63 2.62619 -0.00009 0.00003 -0.00002 0.00001 2.62620 R64 2.66720 -0.00005 0.00001 -0.00002 -0.00001 2.66720 R65 2.62688 -0.00000 -0.00000 -0.00002 -0.00002 2.62686 R66 2.04303 0.00009 0.00000 -0.00000 0.00000 2.04303 R67 2.64844 0.00004 -0.00000 0.00001 0.00000 2.64845 R68 2.04778 -0.00000 -0.00000 -0.00000 -0.00001 2.04778 R69 2.62430 0.00003 -0.00001 -0.00001 -0.00002 2.62428 R70 2.04747 -0.00000 0.00000 0.00000 0.00000 2.04747 R71 2.63845 -0.00000 -0.00000 0.00000 0.00000 2.63845 R72 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R73 2.73407 0.00004 0.00001 0.00001 0.00001 2.73408 R74 2.66761 0.00002 -0.00002 -0.00004 -0.00005 2.66755 R75 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R76 2.62956 -0.00000 -0.00000 0.00001 0.00000 2.62956 R77 2.62662 -0.00000 -0.00000 -0.00001 -0.00001 2.62662 R78 2.04528 0.00001 0.00001 0.00001 0.00001 2.04529 R79 2.64849 0.00001 0.00000 -0.00000 -0.00000 2.64849 R80 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R81 2.62346 0.00001 0.00000 -0.00000 0.00000 2.62346 R82 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R83 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R84 2.65720 0.00001 0.00001 0.00006 0.00006 2.65727 R85 2.65720 0.00002 0.00000 0.00006 0.00007 2.65727 R86 2.62821 0.00000 0.00001 0.00001 0.00002 2.62823 R87 2.66769 -0.00000 0.00000 -0.00002 -0.00002 2.66767 R88 2.62624 -0.00000 -0.00000 -0.00000 -0.00001 2.62624 R89 2.04270 0.00000 0.00000 -0.00000 0.00000 2.04270 R90 2.64841 -0.00000 -0.00000 -0.00001 -0.00001 2.64841 R91 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R92 2.62312 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R93 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R94 2.63883 -0.00000 0.00000 -0.00000 -0.00000 2.63883 R95 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R96 2.73177 -0.00001 0.00000 -0.00001 -0.00001 2.73176 R97 2.66769 -0.00000 0.00000 -0.00001 -0.00001 2.66768 R98 2.63883 -0.00000 0.00000 -0.00000 -0.00000 2.63883 R99 2.62821 0.00000 0.00001 0.00001 0.00002 2.62823 R100 2.62624 -0.00000 -0.00000 -0.00000 -0.00001 2.62624 R101 2.04270 0.00000 0.00000 -0.00001 -0.00000 2.04270 R102 2.64841 -0.00000 -0.00000 -0.00001 -0.00001 2.64840 R103 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R104 2.62312 -0.00000 -0.00000 -0.00000 -0.00001 2.62311 R105 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R106 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 A1 2.07917 0.00003 0.00001 0.00008 0.00010 2.07927 A2 2.10200 -0.00001 -0.00001 -0.00002 -0.00003 2.10197 A3 2.10201 -0.00002 -0.00001 -0.00006 -0.00007 2.10194 A4 2.09122 0.00001 -0.00002 -0.00007 -0.00008 2.09114 A5 2.12412 -0.00011 -0.00002 -0.00008 -0.00010 2.12402 A6 2.06728 0.00011 0.00004 0.00015 0.00020 2.06748 A7 2.11635 -0.00003 0.00000 -0.00001 -0.00000 2.11635 A8 2.09266 0.00002 0.00000 0.00006 0.00006 2.09272 A9 2.07265 0.00000 0.00000 -0.00005 -0.00005 2.07261 A10 2.07101 0.00001 -0.00000 0.00005 0.00005 2.07105 A11 2.10609 -0.00000 0.00000 -0.00002 -0.00002 2.10607 A12 2.10609 -0.00000 0.00000 -0.00003 -0.00003 2.10606 A13 2.11635 -0.00003 0.00000 -0.00001 -0.00001 2.11634 A14 2.07265 0.00000 0.00000 -0.00006 -0.00006 2.07260 A15 2.09266 0.00002 0.00000 0.00007 0.00007 2.09273 A16 2.09122 0.00001 -0.00002 -0.00007 -0.00008 2.09114 A17 2.12412 -0.00012 -0.00002 -0.00010 -0.00012 2.12400 A18 2.06728 0.00011 0.00004 0.00018 0.00022 2.06750 A19 2.19726 0.00017 -0.00010 -0.00006 -0.00016 2.19710 A20 2.19136 -0.00020 0.00008 -0.00001 0.00007 2.19142 A21 1.88821 0.00003 -0.00000 -0.00007 -0.00008 1.88813 A22 2.26176 0.00002 -0.00001 -0.00002 -0.00003 2.26173 A23 1.89725 -0.00004 0.00001 0.00004 0.00005 1.89731 A24 2.12406 0.00001 0.00000 -0.00003 -0.00002 2.12403 A25 2.05409 -0.00001 0.00000 0.00002 0.00002 2.05411 A26 2.12353 0.00000 -0.00001 -0.00003 -0.00004 2.12349 A27 2.10556 0.00001 0.00001 0.00001 0.00002 2.10558 A28 2.11864 0.00000 -0.00000 -0.00001 -0.00001 2.11863 A29 2.07824 -0.00000 0.00000 -0.00000 0.00000 2.07825 A30 2.08630 0.00000 0.00000 0.00001 0.00001 2.08631 A31 2.10507 0.00001 -0.00000 -0.00000 -0.00001 2.10506 A32 2.08629 -0.00000 -0.00000 -0.00001 -0.00001 2.08628 A33 2.09183 -0.00000 0.00000 0.00001 0.00002 2.09184 A34 2.07728 -0.00000 -0.00000 -0.00001 -0.00001 2.07727 A35 2.10493 0.00000 0.00000 0.00001 0.00001 2.10494 A36 2.10097 0.00000 -0.00000 -0.00000 -0.00000 2.10097 A37 2.08721 -0.00001 0.00000 0.00003 0.00003 2.08724 A38 1.87010 -0.00001 0.00000 0.00001 0.00001 1.87011 A39 2.32583 0.00002 -0.00000 -0.00003 -0.00003 2.32580 A40 1.86869 -0.00003 0.00001 0.00000 0.00001 1.86871 A41 2.32874 0.00008 -0.00002 -0.00001 -0.00003 2.32871 A42 2.08514 -0.00005 0.00001 0.00001 0.00002 2.08517 A43 1.89962 0.00004 -0.00002 0.00003 0.00002 1.89964 A44 2.25554 -0.00016 0.00005 0.00000 0.00005 2.25559 A45 2.12681 0.00011 -0.00003 -0.00002 -0.00004 2.12677 A46 2.05356 -0.00004 0.00001 0.00003 0.00005 2.05361 A47 2.11768 -0.00009 0.00002 -0.00010 -0.00008 2.11760 A48 2.11194 0.00013 -0.00004 0.00007 0.00003 2.11197 A49 2.11732 -0.00002 -0.00000 -0.00002 -0.00002 2.11730 A50 2.07937 0.00001 0.00001 0.00002 0.00003 2.07939 A51 2.08649 0.00001 -0.00001 -0.00000 -0.00001 2.08649 A52 2.10607 0.00002 -0.00000 -0.00000 -0.00000 2.10607 A53 2.08600 -0.00000 0.00000 0.00002 0.00002 2.08602 A54 2.09104 -0.00001 -0.00000 -0.00001 -0.00002 2.09102 A55 2.07687 -0.00002 0.00001 -0.00000 0.00000 2.07688 A56 2.10183 0.00001 0.00000 0.00001 0.00002 2.10184 A57 2.10443 0.00001 -0.00001 -0.00001 -0.00002 2.10441 A58 2.19382 0.00001 -0.00000 0.00000 0.00000 2.19382 A59 2.19381 0.00000 -0.00000 -0.00001 -0.00001 2.19381 A60 1.89555 -0.00001 0.00000 0.00000 0.00001 1.89556 A61 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A62 1.89615 0.00000 -0.00000 0.00001 0.00001 1.89616 A63 2.13108 -0.00001 0.00000 -0.00001 -0.00001 2.13107 A64 2.05010 0.00000 -0.00000 0.00001 0.00000 2.05010 A65 2.12154 -0.00000 -0.00000 -0.00001 -0.00001 2.12152 A66 2.11155 -0.00000 0.00000 0.00001 0.00001 2.11156 A67 2.11809 -0.00000 -0.00000 0.00000 -0.00000 2.11809 A68 2.07946 0.00000 0.00000 0.00001 0.00001 2.07947 A69 2.08563 0.00000 -0.00000 -0.00001 -0.00001 2.08562 A70 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.08526 0.00000 -0.00000 -0.00000 -0.00001 2.08525 A72 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A73 2.07715 0.00000 -0.00000 -0.00000 -0.00000 2.07714 A74 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A75 2.10228 -0.00000 0.00000 0.00001 0.00001 2.10229 A76 2.08233 0.00000 -0.00000 0.00001 0.00001 2.08234 A77 1.86846 0.00000 -0.00000 -0.00001 -0.00001 1.86845 A78 2.33238 -0.00001 0.00000 0.00000 0.00000 2.33238 A79 1.86846 0.00000 -0.00000 -0.00001 -0.00001 1.86845 A80 2.33238 -0.00001 0.00000 0.00000 0.00000 2.33238 A81 2.08233 0.00000 -0.00000 0.00001 0.00001 2.08234 A82 1.89615 0.00000 -0.00000 0.00001 0.00001 1.89616 A83 2.25586 0.00000 0.00000 0.00001 0.00001 2.25587 A84 2.13108 -0.00001 0.00000 -0.00001 -0.00001 2.13107 A85 2.05010 0.00000 -0.00000 0.00001 0.00000 2.05010 A86 2.12154 -0.00000 -0.00000 -0.00001 -0.00001 2.12152 A87 2.11155 -0.00000 0.00000 0.00000 0.00001 2.11156 A88 2.11809 -0.00000 -0.00000 0.00000 -0.00000 2.11809 A89 2.07946 0.00000 0.00000 0.00001 0.00001 2.07947 A90 2.08563 0.00000 -0.00000 -0.00001 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-0.01054 0.00000 -0.00005 -0.00016 -0.00021 -0.01075 D273 -0.00613 0.00000 -0.00003 -0.00006 -0.00009 -0.00622 D274 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D275 3.13252 -0.00000 -0.00004 -0.00008 -0.00012 3.13240 D276 -0.00293 -0.00000 -0.00001 -0.00001 -0.00001 -0.00295 D277 0.00788 -0.00000 0.00004 0.00009 0.00014 0.00802 D278 -3.12918 0.00000 0.00001 0.00003 0.00004 -3.12914 D279 -3.13987 -0.00000 0.00001 0.00002 0.00003 -3.13984 D280 0.00625 -0.00000 -0.00003 -0.00004 -0.00007 0.00618 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.021646 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy=-2.990145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663243 0.000119 0.000297 2 6 0 -0.051671 1.199048 -0.206786 3 6 0 -1.459129 1.179856 -0.228460 4 6 0 -2.171769 -0.000150 0.000149 5 6 0 -1.458929 -1.180018 0.228842 6 6 0 -0.051461 -1.198946 0.207302 7 7 0 0.608037 -2.424531 0.438444 8 6 0 0.561436 -3.556401 -0.396105 9 6 0 -0.029243 -3.712621 -1.646298 10 6 0 0.093337 -4.949411 -2.268610 11 6 0 0.792098 -6.004008 -1.665444 12 6 0 1.381109 -5.840331 -0.419013 13 6 0 1.264925 -4.608785 0.228575 14 6 0 1.727397 -4.113163 1.506757 15 6 0 1.294144 -2.774110 1.613238 16 6 0 1.505571 -2.024116 2.763953 17 6 0 2.200740 -2.624785 3.807141 18 6 0 2.664158 -3.943829 3.709379 19 6 0 2.425590 -4.695558 2.566354 20 1 0 2.766431 -5.722242 2.500687 21 1 0 3.203631 -4.383094 4.540000 22 1 0 2.382881 -2.060223 4.713983 23 1 0 1.139733 -1.010361 2.849340 24 1 0 1.921167 -6.656011 0.047444 25 1 0 0.870860 -6.955026 -2.178480 26 1 0 -0.361892 -5.097140 -3.240853 27 1 0 -0.567493 -2.905013 -2.125332 28 6 0 -2.183070 -2.367968 0.560790 29 7 0 -2.774544 -3.312488 0.850307 30 7 0 -3.582699 -0.000296 0.000018 31 6 0 -4.400607 0.418063 1.058411 32 6 0 -4.039631 0.897650 2.313243 33 6 0 -5.064566 1.237503 3.188898 34 6 0 -6.411322 1.098641 2.824753 35 6 0 -6.761806 0.612233 1.572050 36 6 0 -5.751022 0.264942 0.673270 37 6 0 -5.750830 -0.265949 -0.673690 38 6 0 -4.400306 -0.418812 -1.058547 39 6 0 -4.038974 -0.898324 -2.313305 40 6 0 -5.063659 -1.238368 -3.189179 41 6 0 -6.410518 -1.099764 -2.825316 42 6 0 -6.761358 -0.613428 -1.572686 43 1 0 -7.803687 -0.503342 -1.296852 44 1 0 -7.184612 -1.373738 -3.532117 45 1 0 -4.813010 -1.616629 -4.173278 46 1 0 -3.000844 -1.003958 -2.602108 47 1 0 -7.804055 0.501949 1.295996 48 1 0 -7.185617 1.372472 3.531387 49 1 0 -4.814197 1.615819 4.173047 50 1 0 -3.001582 1.003486 2.602261 51 6 0 -2.183445 2.367669 -0.560513 52 7 0 -2.775038 3.312101 -0.850078 53 7 0 0.607594 2.424730 -0.438080 54 6 0 1.293810 2.774178 -1.612843 55 6 0 1.505576 2.023945 -2.763338 56 6 0 2.200813 2.624496 -3.806548 57 6 0 2.663964 3.943653 -3.709018 58 6 0 2.425050 4.695614 -2.566217 59 6 0 1.726785 4.113339 -1.506602 60 6 0 1.263966 4.609176 -0.228628 61 6 0 0.560564 3.556802 0.396169 62 6 0 -0.030461 3.713227 1.646172 63 6 0 0.091724 4.950199 2.268198 64 6 0 0.790429 6.004779 1.664934 65 6 0 1.379759 5.840907 0.418679 66 1 0 1.919751 6.656581 -0.047864 67 1 0 0.868879 6.955944 2.177747 68 1 0 -0.363772 5.098089 3.240290 69 1 0 -0.568683 2.905639 2.125271 70 1 0 2.765679 5.722379 -2.500739 71 1 0 3.203501 4.382821 -4.539650 72 1 0 2.383221 2.059753 -4.713224 73 1 0 1.139935 1.010101 -2.848536 74 7 0 2.076715 0.000195 0.000157 75 6 0 2.902661 -0.617680 -0.955533 76 6 0 2.557293 -1.315722 -2.107830 77 6 0 3.586080 -1.807929 -2.902011 78 6 0 4.930747 -1.603671 -2.563950 79 6 0 5.270202 -0.892214 -1.421411 80 6 0 4.251937 -0.390864 -0.607936 81 6 0 4.252064 0.391434 0.607682 82 6 0 2.902858 0.618117 0.955650 83 6 0 2.557748 1.316097 2.108060 84 6 0 3.586707 1.808385 2.901968 85 6 0 4.931300 1.604270 2.563531 86 6 0 5.270506 0.892867 1.420885 87 1 0 6.309991 0.724526 1.164292 88 1 0 5.710141 2.001087 3.203793 89 1 0 3.339804 2.358791 3.802265 90 1 0 1.525309 1.470535 2.388545 91 1 0 6.309742 -0.723776 -1.165104 92 1 0 5.709450 -2.000430 -3.204417 93 1 0 3.338983 -2.358382 -3.802225 94 1 0 1.524789 -1.470273 -2.388018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531499 0.0437214 0.0332703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.4989614143 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.4808377845 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000291 0.000016 -0.000050 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 163171875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4989. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 4842 4589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 4661 4606. Error on total polarization charges = 0.09876 SCF Done: E(RB3LYP) = -2482.49739185 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034903 -0.000005351 0.000005742 2 6 -0.000001291 0.000103989 0.000049620 3 6 -0.000026019 0.000088368 -0.000031596 4 6 -0.000000760 0.000000017 0.000000310 5 6 -0.000029499 -0.000091279 0.000028785 6 6 0.000000779 -0.000093272 -0.000048969 7 7 0.000034902 0.000056898 0.000009875 8 6 0.000034992 -0.000025733 -0.000016851 9 6 -0.000020476 0.000001143 0.000013045 10 6 0.000000665 0.000000300 0.000002441 11 6 0.000001346 0.000002074 0.000007931 12 6 0.000002548 0.000002068 0.000009727 13 6 -0.000008553 0.000001184 0.000004817 14 6 0.000012700 0.000003649 0.000003857 15 6 -0.000022344 -0.000003201 -0.000010086 16 6 0.000007311 -0.000035866 -0.000004742 17 6 -0.000000424 -0.000011701 0.000007477 18 6 -0.000003207 -0.000003726 0.000002051 19 6 -0.000005800 -0.000000390 0.000009246 20 1 0.000002281 -0.000004186 0.000008863 21 1 0.000000707 -0.000005177 0.000005508 22 1 -0.000000638 -0.000001544 0.000002994 23 1 -0.000028402 0.000102414 0.000098639 24 1 0.000001548 -0.000001400 0.000006902 25 1 -0.000001674 0.000003039 0.000009099 26 1 -0.000002817 0.000005935 0.000008624 27 1 0.000005066 0.000003202 0.000009056 28 6 -0.000011553 0.000085301 0.000011978 29 7 0.000022338 -0.000053347 -0.000010528 30 7 -0.000017450 0.000000024 -0.000000498 31 6 0.000016996 0.000030445 0.000004792 32 6 0.000005248 -0.000008211 -0.000002742 33 6 0.000000693 -0.000008682 -0.000000821 34 6 0.000000575 -0.000005392 -0.000001061 35 6 -0.000002545 -0.000006823 -0.000004516 36 6 -0.000005699 -0.000002857 0.000003230 37 6 -0.000006033 0.000002652 -0.000003267 38 6 0.000017211 -0.000029846 -0.000004195 39 6 0.000005279 0.000009381 0.000002236 40 6 0.000000656 0.000008638 0.000000792 41 6 0.000000812 0.000005507 0.000001013 42 6 -0.000002540 0.000006850 0.000004487 43 1 0.000000359 0.000001365 -0.000000522 44 1 0.000000166 0.000002077 0.000000388 45 1 -0.000001158 0.000004293 0.000002118 46 1 0.000002570 0.000010312 0.000002015 47 1 0.000000317 -0.000001372 0.000000394 48 1 0.000000220 -0.000002181 -0.000000451 49 1 -0.000001080 -0.000004299 -0.000002215 50 1 0.000002706 -0.000009976 -0.000002772 51 6 -0.000008110 -0.000086012 -0.000011978 52 7 0.000023011 0.000051560 0.000011458 53 7 0.000037966 -0.000063986 -0.000013580 54 6 -0.000028272 0.000001998 0.000010600 55 6 0.000009146 0.000037900 0.000006133 56 6 0.000000216 0.000011984 -0.000007521 57 6 -0.000003179 0.000003125 -0.000002188 58 6 -0.000005981 0.000000636 -0.000008989 59 6 0.000013485 -0.000003731 -0.000002816 60 6 -0.000008924 -0.000000629 -0.000005340 61 6 0.000030223 0.000025217 0.000013933 62 6 -0.000024896 -0.000003924 -0.000015696 63 6 -0.000001140 0.000000386 -0.000003470 64 6 0.000002908 -0.000002091 -0.000007944 65 6 0.000003479 -0.000002313 -0.000009119 66 1 0.000001390 0.000001326 -0.000007016 67 1 -0.000001834 -0.000003267 -0.000009316 68 1 -0.000002436 -0.000005814 -0.000008449 69 1 0.000002031 -0.000004965 -0.000011751 70 1 0.000002261 0.000004056 -0.000008813 71 1 0.000000732 0.000005175 -0.000005488 72 1 -0.000000684 0.000001624 -0.000002891 73 1 -0.000029677 -0.000097811 -0.000092271 74 7 0.000040416 0.000001883 -0.000005959 75 6 -0.000015361 -0.000007033 -0.000000606 76 6 -0.000023336 -0.000013496 -0.000007994 77 6 -0.000006432 -0.000001408 -0.000003666 78 6 0.000002820 0.000006467 0.000005718 79 6 0.000003312 -0.000012430 -0.000010371 80 6 0.000001229 -0.000007411 -0.000002503 81 6 0.000000732 0.000006524 0.000002003 82 6 -0.000013825 0.000006335 0.000003801 83 6 -0.000016300 0.000013655 0.000009228 84 6 -0.000007414 0.000002574 0.000003696 85 6 0.000002836 -0.000006521 -0.000006249 86 6 0.000002917 0.000011597 0.000010762 87 1 -0.000001232 -0.000003764 -0.000001986 88 1 -0.000001441 -0.000004548 -0.000001493 89 1 0.000002356 -0.000006620 -0.000002766 90 1 0.000003215 -0.000005820 -0.000010326 91 1 -0.000001216 0.000003883 0.000002357 92 1 -0.000001428 0.000004607 0.000001626 93 1 0.000002186 0.000006366 0.000002675 94 1 -0.000001682 0.000009398 0.000012344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103989 RMS 0.000022186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129717 RMS 0.000026472 Search for a local minimum. Step number 14 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.55D-06 DEPred=-2.99D-06 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.2712D-01 3.1105D-02 Trust test= 5.17D-01 RLast= 1.04D-02 DXMaxT set to 7.56D-02 ITU= 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00164 0.00644 0.01412 0.01518 0.01585 Eigenvalues --- 0.01622 0.01635 0.01635 0.01749 0.01753 Eigenvalues --- 0.01762 0.01763 0.01766 0.01769 0.01809 Eigenvalues --- 0.01835 0.01884 0.01895 0.01896 0.01896 Eigenvalues --- 0.01905 0.01908 0.01924 0.01930 0.01938 Eigenvalues --- 0.01947 0.01947 0.01953 0.01966 0.01971 Eigenvalues --- 0.01979 0.01982 0.01982 0.02036 0.02051 Eigenvalues --- 0.02074 0.02095 0.02108 0.02120 0.02122 Eigenvalues --- 0.02123 0.02124 0.02126 0.02127 0.02128 Eigenvalues --- 0.02142 0.02152 0.02153 0.02153 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02158 0.02158 Eigenvalues --- 0.02159 0.02161 0.02162 0.02163 0.02164 Eigenvalues --- 0.02169 0.02177 0.02190 0.02193 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02197 0.02199 Eigenvalues --- 0.02203 0.02206 0.02207 0.02208 0.02209 Eigenvalues --- 0.02211 0.02211 0.02212 0.02216 0.02217 Eigenvalues --- 0.02218 0.02223 0.02227 0.02241 0.02376 Eigenvalues --- 0.02443 0.02588 0.04060 0.04998 0.05002 Eigenvalues --- 0.05014 0.06364 0.10417 0.15935 0.15948 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16009 0.16028 0.16105 0.16450 Eigenvalues --- 0.21989 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22039 0.22589 0.22592 Eigenvalues --- 0.22597 0.22597 0.22597 0.22607 0.22698 Eigenvalues --- 0.22716 0.23940 0.24241 0.24452 0.24465 Eigenvalues --- 0.24483 0.24494 0.24524 0.24663 0.24728 Eigenvalues --- 0.24758 0.24928 0.24936 0.24958 0.24968 Eigenvalues --- 0.24978 0.24983 0.24989 0.24993 0.24995 Eigenvalues --- 0.24996 0.24997 0.25000 0.25010 0.25029 Eigenvalues --- 0.25097 0.25596 0.25848 0.31139 0.33163 Eigenvalues --- 0.35540 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35703 0.35758 0.35770 0.35785 0.35903 Eigenvalues --- 0.35920 0.36040 0.36452 0.36521 0.36562 Eigenvalues --- 0.36568 0.36581 0.36615 0.37300 0.39031 Eigenvalues --- 0.40073 0.40364 0.40458 0.40613 0.40887 Eigenvalues --- 0.41025 0.41111 0.42082 0.42583 0.42675 Eigenvalues --- 0.42699 0.42747 0.42805 0.42820 0.42825 Eigenvalues --- 0.42936 0.42990 0.43078 0.43142 0.43451 Eigenvalues --- 0.43604 0.43701 0.43738 0.43813 0.43879 Eigenvalues --- 0.44023 0.44269 0.44352 0.44608 0.44635 Eigenvalues --- 0.44638 0.44652 0.44665 0.44786 0.44941 Eigenvalues --- 0.45184 0.45425 0.45649 0.46035 0.46303 Eigenvalues --- 0.46305 0.46307 0.46313 0.46338 0.46361 Eigenvalues --- 0.46379 0.46706 0.46995 0.46998 0.47023 Eigenvalues --- 0.47035 0.47040 0.47079 0.47080 0.47100 Eigenvalues --- 0.47384 0.47400 0.47429 0.47451 0.47481 Eigenvalues --- 0.47490 0.47500 0.49498 0.57208 1.33695 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.96266363D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42109 0.92784 -0.32495 -2.00000 0.83187 RFO-DIIS coefs: -0.12473 1.26888 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01062340 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66673 -0.00002 0.00002 0.00019 0.00021 2.66694 R2 2.66673 -0.00002 0.00003 0.00019 0.00021 2.66694 R3 2.67108 0.00003 -0.00004 0.00031 0.00028 2.67135 R4 2.66027 -0.00000 -0.00004 0.00029 0.00025 2.66053 R5 2.66607 -0.00012 -0.00001 -0.00005 -0.00006 2.66601 R6 2.64057 0.00005 0.00001 -0.00011 -0.00011 2.64046 R7 2.70290 -0.00002 -0.00002 0.00002 0.00001 2.70291 R8 2.64057 0.00005 0.00001 -0.00011 -0.00010 2.64047 R9 2.66627 0.00002 0.00001 0.00007 0.00008 2.66635 R10 2.66028 -0.00001 -0.00004 0.00028 0.00024 2.66052 R11 2.70290 -0.00002 -0.00002 0.00002 0.00000 2.70290 R12 2.66607 -0.00012 -0.00001 -0.00005 -0.00006 2.66601 R13 2.65893 0.00001 -0.00005 0.00035 0.00030 2.65923 R14 2.65444 -0.00011 -0.00001 0.00058 0.00058 2.65502 R15 2.62956 0.00001 -0.00001 0.00004 0.00003 2.62960 R16 2.66755 0.00001 0.00001 -0.00023 -0.00022 2.66733 R17 2.62662 -0.00000 0.00000 -0.00003 -0.00002 2.62659 R18 2.04529 0.00001 0.00000 0.00004 0.00004 2.04533 R19 2.64849 -0.00000 -0.00000 -0.00002 -0.00002 2.64846 R20 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R21 2.62346 0.00001 0.00000 -0.00001 -0.00000 2.62346 R22 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R23 2.63857 0.00001 -0.00000 0.00001 0.00001 2.63858 R24 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R25 2.73408 0.00003 -0.00001 -0.00000 -0.00001 2.73407 R26 2.66720 -0.00003 0.00003 0.00001 0.00003 2.66723 R27 2.63845 -0.00001 -0.00000 -0.00001 -0.00001 2.63845 R28 2.62620 -0.00007 0.00005 0.00011 0.00015 2.62636 R29 2.62686 0.00000 0.00001 -0.00005 -0.00004 2.62682 R30 2.04303 0.00008 0.00002 -0.00003 -0.00001 2.04302 R31 2.64844 0.00003 -0.00001 -0.00003 -0.00003 2.64841 R32 2.04778 0.00000 0.00000 -0.00001 -0.00001 2.04777 R33 2.62428 0.00003 -0.00000 -0.00009 -0.00009 2.62420 R34 2.04747 -0.00000 -0.00000 0.00001 0.00001 2.04748 R35 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 R36 2.17588 0.00006 0.00002 -0.00001 0.00000 2.17588 R37 2.64844 0.00002 0.00001 -0.00009 -0.00008 2.64836 R38 2.64845 0.00002 0.00001 -0.00009 -0.00008 2.64836 R39 2.62863 -0.00000 0.00000 0.00002 0.00003 2.62865 R40 2.66940 -0.00001 -0.00000 0.00006 0.00005 2.66945 R41 2.62717 -0.00000 -0.00000 0.00000 0.00000 2.62717 R42 2.04604 -0.00000 0.00000 0.00000 0.00000 2.04605 R43 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R44 2.04785 0.00000 0.00000 0.00000 0.00000 2.04786 R45 2.62440 -0.00000 -0.00000 0.00001 0.00001 2.62441 R46 2.04741 -0.00000 -0.00000 0.00001 0.00001 2.04742 R47 2.63893 -0.00000 0.00000 -0.00000 -0.00000 2.63892 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.73596 -0.00001 -0.00001 0.00003 0.00003 2.73599 R50 2.66940 -0.00001 -0.00000 0.00005 0.00004 2.66944 R51 2.63893 -0.00000 0.00000 -0.00000 -0.00000 2.63893 R52 2.62863 -0.00000 0.00000 0.00002 0.00002 2.62865 R53 2.62717 -0.00000 -0.00000 0.00000 0.00000 2.62717 R54 2.04604 -0.00000 0.00000 -0.00000 0.00000 2.04604 R55 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04786 R57 2.62440 -0.00000 -0.00000 0.00001 0.00001 2.62441 R58 2.04741 -0.00000 -0.00000 0.00001 0.00001 2.04742 R59 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R60 2.17588 0.00006 0.00001 -0.00001 0.00000 2.17588 R61 2.65443 -0.00009 -0.00000 0.00062 0.00062 2.65504 R62 2.65893 0.00001 -0.00005 0.00034 0.00029 2.65922 R63 2.62620 -0.00006 0.00005 0.00012 0.00017 2.62637 R64 2.66720 -0.00003 0.00003 0.00002 0.00005 2.66725 R65 2.62686 0.00000 0.00001 -0.00005 -0.00004 2.62682 R66 2.04303 0.00008 0.00002 -0.00004 -0.00002 2.04301 R67 2.64845 0.00003 -0.00001 -0.00003 -0.00004 2.64840 R68 2.04778 0.00000 0.00000 -0.00001 -0.00001 2.04777 R69 2.62428 0.00002 -0.00000 -0.00009 -0.00009 2.62419 R70 2.04747 -0.00000 -0.00000 0.00001 0.00001 2.04748 R71 2.63845 -0.00001 -0.00000 -0.00001 -0.00001 2.63845 R72 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 R73 2.73408 0.00003 -0.00001 -0.00000 -0.00001 2.73407 R74 2.66755 0.00001 0.00001 -0.00024 -0.00023 2.66732 R75 2.63857 0.00001 -0.00000 0.00001 0.00001 2.63858 R76 2.62956 0.00001 -0.00001 0.00005 0.00004 2.62960 R77 2.62662 -0.00000 0.00000 -0.00002 -0.00002 2.62659 R78 2.04529 0.00001 0.00000 0.00004 0.00004 2.04533 R79 2.64849 -0.00000 -0.00000 -0.00002 -0.00002 2.64846 R80 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R81 2.62346 0.00001 0.00000 -0.00000 -0.00000 2.62346 R82 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R83 2.04805 -0.00000 0.00000 -0.00001 -0.00000 2.04804 R84 2.65727 0.00005 -0.00001 0.00034 0.00033 2.65760 R85 2.65727 0.00003 -0.00001 0.00031 0.00029 2.65757 R86 2.62823 0.00000 -0.00000 0.00008 0.00008 2.62831 R87 2.66767 0.00000 0.00001 -0.00005 -0.00004 2.66764 R88 2.62624 -0.00000 0.00000 -0.00001 -0.00001 2.62623 R89 2.04270 0.00000 -0.00001 -0.00002 -0.00003 2.04268 R90 2.64841 -0.00001 -0.00001 -0.00005 -0.00005 2.64835 R91 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R92 2.62311 -0.00001 -0.00000 -0.00003 -0.00003 2.62308 R93 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R94 2.63883 -0.00000 0.00000 -0.00002 -0.00002 2.63881 R95 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R96 2.73176 -0.00002 -0.00001 -0.00007 -0.00007 2.73169 R97 2.66768 -0.00000 0.00001 -0.00006 -0.00005 2.66762 R98 2.63883 -0.00000 0.00000 -0.00002 -0.00002 2.63881 R99 2.62823 0.00001 -0.00000 0.00008 0.00007 2.62831 R100 2.62624 0.00000 0.00000 -0.00001 -0.00000 2.62623 R101 2.04270 0.00000 -0.00000 -0.00001 -0.00001 2.04269 R102 2.64840 -0.00001 -0.00000 -0.00004 -0.00004 2.64836 R103 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R104 2.62311 -0.00001 -0.00000 -0.00002 -0.00003 2.62309 R105 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R106 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 A1 2.07927 0.00003 -0.00006 0.00040 0.00034 2.07961 A2 2.10197 -0.00003 0.00002 -0.00023 -0.00021 2.10176 A3 2.10194 -0.00000 0.00004 -0.00017 -0.00012 2.10182 A4 2.09114 -0.00000 0.00004 -0.00034 -0.00030 2.09084 A5 2.12402 -0.00008 0.00005 -0.00033 -0.00028 2.12373 A6 2.06748 0.00008 -0.00009 0.00072 0.00063 2.06810 A7 2.11635 -0.00003 -0.00000 -0.00006 -0.00006 2.11628 A8 2.09272 0.00005 -0.00001 0.00041 0.00040 2.09312 A9 2.07261 -0.00002 0.00001 -0.00035 -0.00034 2.07226 A10 2.07105 0.00002 -0.00001 0.00032 0.00031 2.07136 A11 2.10607 -0.00001 0.00000 -0.00016 -0.00016 2.10591 A12 2.10606 -0.00001 0.00001 -0.00015 -0.00015 2.10592 A13 2.11634 -0.00003 0.00000 -0.00006 -0.00006 2.11628 A14 2.07260 -0.00001 0.00001 -0.00033 -0.00031 2.07228 A15 2.09273 0.00004 -0.00002 0.00038 0.00037 2.09310 A16 2.09114 0.00000 0.00004 -0.00033 -0.00029 2.09085 A17 2.12400 -0.00007 0.00006 -0.00031 -0.00025 2.12375 A18 2.06750 0.00007 -0.00011 0.00067 0.00056 2.06806 A19 2.19710 0.00010 0.00002 -0.00071 -0.00070 2.19641 A20 2.19142 -0.00013 0.00001 0.00036 0.00037 2.19179 A21 1.88813 0.00003 0.00005 -0.00028 -0.00023 1.88790 A22 2.26173 0.00002 0.00000 -0.00010 -0.00010 2.26164 A23 1.89731 -0.00003 -0.00002 0.00020 0.00018 1.89749 A24 2.12403 0.00001 0.00002 -0.00013 -0.00011 2.12392 A25 2.05411 -0.00000 -0.00001 0.00010 0.00009 2.05420 A26 2.12349 0.00001 0.00002 -0.00010 -0.00008 2.12341 A27 2.10558 -0.00000 -0.00001 -0.00000 -0.00001 2.10557 A28 2.11863 0.00000 0.00000 -0.00004 -0.00004 2.11859 A29 2.07825 -0.00000 -0.00000 -0.00000 -0.00001 2.07824 A30 2.08631 0.00000 -0.00000 0.00004 0.00004 2.08635 A31 2.10506 0.00000 -0.00000 -0.00004 -0.00004 2.10502 A32 2.08628 -0.00000 0.00001 -0.00002 -0.00002 2.08626 A33 2.09184 0.00000 -0.00000 0.00006 0.00006 2.09190 A34 2.07727 0.00000 0.00001 -0.00002 -0.00001 2.07726 A35 2.10494 -0.00000 -0.00001 0.00003 0.00003 2.10497 A36 2.10097 0.00000 -0.00000 -0.00002 -0.00002 2.10095 A37 2.08724 -0.00001 -0.00002 0.00012 0.00011 2.08735 A38 1.87011 -0.00001 -0.00000 0.00002 0.00002 1.87013 A39 2.32580 0.00002 0.00002 -0.00014 -0.00012 2.32568 A40 1.86871 -0.00001 0.00001 0.00013 0.00014 1.86885 A41 2.32871 0.00005 -0.00002 -0.00025 -0.00026 2.32845 A42 2.08517 -0.00004 -0.00000 0.00016 0.00015 2.08532 A43 1.89964 0.00002 -0.00005 -0.00003 -0.00008 1.89956 A44 2.25559 -0.00011 0.00004 0.00038 0.00042 2.25601 A45 2.12677 0.00008 -0.00001 -0.00026 -0.00027 2.12650 A46 2.05361 -0.00003 -0.00002 0.00018 0.00015 2.05376 A47 2.11760 -0.00006 0.00012 0.00005 0.00017 2.11777 A48 2.11197 0.00009 -0.00010 -0.00022 -0.00032 2.11165 A49 2.11730 -0.00001 0.00002 -0.00000 0.00002 2.11732 A50 2.07939 0.00000 -0.00001 0.00003 0.00002 2.07941 A51 2.08649 0.00001 -0.00001 -0.00003 -0.00004 2.08645 A52 2.10607 0.00001 -0.00000 -0.00005 -0.00005 2.10602 A53 2.08602 -0.00000 -0.00001 0.00009 0.00008 2.08611 A54 2.09102 -0.00001 0.00001 -0.00003 -0.00003 2.09099 A55 2.07688 -0.00001 0.00000 0.00003 0.00004 2.07692 A56 2.10184 0.00000 -0.00001 0.00002 0.00002 2.10186 A57 2.10441 0.00001 0.00000 -0.00005 -0.00005 2.10436 A58 2.19382 0.00001 -0.00000 0.00003 0.00002 2.19385 A59 2.19381 0.00000 -0.00000 -0.00005 -0.00005 2.19375 A60 1.89556 -0.00001 0.00001 0.00003 0.00003 1.89559 A61 2.25587 0.00000 -0.00000 0.00002 0.00002 2.25588 A62 1.89616 0.00000 -0.00001 0.00002 0.00001 1.89617 A63 2.13107 -0.00001 0.00001 -0.00003 -0.00002 2.13105 A64 2.05010 0.00000 -0.00001 0.00001 0.00001 2.05011 A65 2.12152 -0.00000 0.00002 -0.00002 -0.00001 2.12151 A66 2.11156 -0.00000 -0.00001 0.00001 0.00000 2.11156 A67 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A68 2.07947 -0.00000 -0.00001 0.00002 0.00002 2.07949 A69 2.08562 0.00000 0.00000 -0.00002 -0.00002 2.08560 A70 2.10760 -0.00000 -0.00000 0.00001 0.00001 2.10761 A71 2.08525 0.00000 0.00000 -0.00001 -0.00000 2.08525 A72 2.09032 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0.00014 -0.00036 -0.00023 3.12134 D255 3.12159 0.00001 0.00012 -0.00044 -0.00032 3.12126 D256 -0.03637 0.00000 0.00019 -0.00109 -0.00090 -0.03727 D257 0.00298 -0.00001 -0.00004 -0.00017 -0.00021 0.00277 D258 3.11015 -0.00000 0.00001 -0.00109 -0.00109 3.10906 D259 -3.12487 -0.00000 -0.00010 0.00038 0.00029 -3.12459 D260 -0.01770 0.00000 -0.00005 -0.00055 -0.00060 -0.01829 D261 -3.11996 0.00000 -0.00001 0.00074 0.00072 -3.11923 D262 0.01721 -0.00000 -0.00007 0.00087 0.00079 0.01800 D263 0.00363 0.00000 0.00006 0.00003 0.00009 0.00371 D264 3.14079 -0.00000 0.00000 0.00015 0.00015 3.14094 D265 3.11859 0.00000 0.00008 -0.00056 -0.00049 3.11810 D266 -0.01662 0.00001 0.00005 0.00041 0.00046 -0.01616 D267 0.01928 -0.00000 0.00002 0.00058 0.00060 0.01988 D268 -3.11593 0.00000 -0.00001 0.00156 0.00155 -3.11438 D269 -0.00740 0.00000 -0.00000 -0.00011 -0.00011 -0.00751 D270 3.13716 0.00000 0.00002 0.00006 0.00008 3.13724 D271 3.12788 -0.00000 0.00003 -0.00108 -0.00105 3.12683 D272 -0.01075 -0.00000 0.00005 -0.00091 -0.00085 -0.01160 D273 -0.00622 0.00000 0.00001 -0.00040 -0.00039 -0.00661 D274 -3.14156 0.00000 0.00002 0.00005 0.00007 -3.14149 D275 3.13240 -0.00000 -0.00001 -0.00057 -0.00059 3.13181 D276 -0.00295 -0.00000 -0.00001 -0.00012 -0.00012 -0.00307 D277 0.00802 -0.00000 -0.00004 0.00044 0.00040 0.00841 D278 -3.12914 0.00000 0.00002 0.00031 0.00033 -3.12881 D279 -3.13984 -0.00000 -0.00005 -0.00002 -0.00006 -3.13991 D280 0.00618 0.00000 0.00001 -0.00014 -0.00013 0.00605 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.061777 0.001800 NO RMS Displacement 0.010616 0.001200 NO Predicted change in Energy=-6.942369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664601 -0.000491 -0.001118 2 6 0 -0.049608 1.198938 -0.208496 3 6 0 -1.457207 1.180206 -0.230184 4 6 0 -2.170162 0.000787 0.000109 5 6 0 -1.458068 -1.179225 0.230037 6 6 0 -0.050511 -1.199226 0.207152 7 7 0 0.608949 -2.424989 0.437256 8 6 0 0.551697 -3.560010 -0.392606 9 6 0 -0.045281 -3.717393 -1.639677 10 6 0 0.067486 -4.957059 -2.258081 11 6 0 0.763057 -6.013384 -1.654277 12 6 0 1.359026 -5.848346 -0.411340 13 6 0 1.252662 -4.613817 0.232250 14 6 0 1.725240 -4.115783 1.505785 15 6 0 1.300380 -2.773810 1.609518 16 6 0 1.524919 -2.020176 2.755461 17 6 0 2.223365 -2.620733 3.796492 18 6 0 2.677734 -3.943096 3.701367 19 6 0 2.427015 -4.698002 2.563102 20 1 0 2.761506 -5.726893 2.499327 21 1 0 3.220166 -4.382222 4.530138 22 1 0 2.415619 -2.053316 4.699449 23 1 0 1.167428 -1.003273 2.838692 24 1 0 1.897242 -6.665105 0.055353 25 1 0 0.834080 -6.966684 -2.164199 26 1 0 -0.393026 -5.105688 -3.227694 27 1 0 -0.580669 -2.908288 -2.119440 28 6 0 -2.183209 -2.365795 0.564740 29 7 0 -2.775965 -3.308705 0.856873 30 7 0 -3.581136 0.001377 0.000450 31 6 0 -4.398473 0.420193 1.059045 32 6 0 -4.036874 0.899888 2.313672 33 6 0 -5.061369 1.240471 3.189560 34 6 0 -6.408309 1.102297 2.825831 35 6 0 -6.759438 0.615904 1.573298 36 6 0 -5.749116 0.267795 0.674318 37 6 0 -5.749594 -0.263175 -0.672626 38 6 0 -4.399227 -0.416704 -1.057853 39 6 0 -4.038490 -0.896647 -2.312632 40 6 0 -5.063589 -1.236343 -3.188158 41 6 0 -6.410278 -1.097059 -2.823925 42 6 0 -6.760538 -0.610410 -1.571246 43 1 0 -7.802744 -0.499829 -1.295142 44 1 0 -7.184702 -1.370735 -3.530484 45 1 0 -4.813418 -1.614841 -4.172289 46 1 0 -3.000489 -1.002896 -2.601678 47 1 0 -7.801837 0.506195 1.297575 48 1 0 -7.182244 1.376645 3.532665 49 1 0 -4.810523 1.618798 4.173586 50 1 0 -2.998680 1.005288 2.602337 51 6 0 -2.181583 2.367465 -0.564100 52 7 0 -2.773799 3.310964 -0.855427 53 7 0 0.610798 2.424278 -0.438135 54 6 0 1.300390 2.774113 -1.611195 55 6 0 1.521599 2.022142 -2.758884 56 6 0 2.218719 2.623545 -3.800315 57 6 0 2.674987 3.945156 -3.703898 58 6 0 2.427464 4.698500 -2.563903 59 6 0 1.727058 4.115419 -1.506152 60 6 0 1.257558 4.612000 -0.230913 61 6 0 0.556568 3.558038 0.393643 62 6 0 -0.037584 3.714065 1.642235 63 6 0 0.077893 4.952600 2.262403 64 6 0 0.773405 6.009106 1.658847 65 6 0 1.366655 5.845371 0.414436 66 1 0 1.904899 6.662245 -0.052024 67 1 0 0.846585 6.961498 2.170158 68 1 0 -0.380423 5.100188 3.233215 69 1 0 -0.572844 2.904774 2.121833 70 1 0 2.763344 5.726874 -2.499112 71 1 0 3.216314 4.384972 -4.533025 72 1 0 2.408394 2.057408 -4.704620 73 1 0 1.162527 1.005889 -2.843187 74 7 0 2.078220 -0.000988 -0.001137 75 6 0 2.904351 -0.624221 -0.953440 76 6 0 2.559381 -1.327170 -2.102919 77 6 0 3.588275 -1.823700 -2.894258 78 6 0 4.932856 -1.618849 -2.556332 79 6 0 5.272027 -0.901994 -1.417109 80 6 0 4.253601 -0.396265 -0.606568 81 6 0 4.253778 0.392691 0.604694 82 6 0 2.904632 0.621719 0.951240 83 6 0 2.559912 1.325101 2.100526 84 6 0 3.589006 1.820898 2.892069 85 6 0 4.933512 1.614912 2.554517 86 6 0 5.272406 0.897681 1.415443 87 1 0 6.311843 0.727662 1.159762 88 1 0 5.712492 2.014500 3.192884 89 1 0 3.342279 2.375421 3.789883 90 1 0 1.527599 1.480337 2.381010 91 1 0 6.311534 -0.732797 -1.161168 92 1 0 5.711681 -2.018987 -3.194545 93 1 0 3.341334 -2.377904 -3.792210 94 1 0 1.527026 -1.481489 -2.383735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531467 0.0437516 0.0332404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.5941436830 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.5760336338 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000453 -0.000147 0.000245 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162023403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 4015 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 9.27D-15 for 2840 2767. Error on total polarization charges = 0.09877 SCF Done: E(RB3LYP) = -2482.49739565 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051919 0.000041352 -0.000019283 2 6 -0.000058746 0.000061085 -0.000058022 3 6 -0.000088610 0.000174654 -0.000001550 4 6 0.000018697 0.000000346 0.000003938 5 6 -0.000073508 -0.000174124 0.000029294 6 6 -0.000062213 -0.000137258 0.000068636 7 7 0.000141851 0.000068898 -0.000128865 8 6 0.000023996 -0.000000660 0.000005803 9 6 -0.000030160 0.000036757 0.000010430 10 6 0.000006436 -0.000005631 0.000001919 11 6 0.000007213 0.000002689 0.000006099 12 6 -0.000000949 0.000009121 0.000020720 13 6 -0.000035274 -0.000017465 -0.000012267 14 6 0.000018114 0.000030031 0.000004073 15 6 -0.000056823 0.000012269 0.000003246 16 6 0.000065710 -0.000039896 0.000046382 17 6 -0.000011422 -0.000044436 0.000004843 18 6 -0.000010816 0.000009087 -0.000015881 19 6 -0.000010369 -0.000013517 0.000019386 20 1 0.000009800 -0.000004028 0.000016057 21 1 0.000003613 0.000001257 0.000004201 22 1 0.000003162 0.000008771 0.000003440 23 1 -0.000045699 0.000038221 -0.000024423 24 1 0.000009434 -0.000005024 0.000004467 25 1 -0.000005182 0.000004717 0.000008115 26 1 -0.000009463 0.000006794 0.000010640 27 1 -0.000006586 -0.000007977 0.000023520 28 6 0.000008691 0.000142526 0.000000286 29 7 0.000021755 -0.000073286 -0.000013629 30 7 -0.000018891 -0.000000460 -0.000004245 31 6 0.000038075 0.000046440 -0.000000119 32 6 0.000000602 -0.000013918 0.000005340 33 6 0.000001114 -0.000013376 -0.000001121 34 6 0.000003231 -0.000006817 -0.000000513 35 6 -0.000002727 -0.000017165 -0.000013410 36 6 -0.000017623 0.000003655 0.000013583 37 6 -0.000016001 -0.000002403 -0.000014151 38 6 0.000035510 -0.000049749 0.000000704 39 6 0.000000732 0.000009358 -0.000003180 40 6 0.000001434 0.000013208 0.000001062 41 6 0.000002551 0.000006746 0.000000070 42 6 -0.000002704 0.000017224 0.000013360 43 1 -0.000000548 0.000000101 -0.000002433 44 1 -0.000000270 -0.000000006 -0.000002251 45 1 -0.000002425 0.000002787 0.000000335 46 1 0.000005862 0.000015688 0.000006051 47 1 -0.000000510 -0.000000178 0.000002397 48 1 -0.000000793 0.000000448 0.000001880 49 1 -0.000003093 -0.000002581 -0.000000285 50 1 0.000005159 -0.000016845 -0.000002675 51 6 -0.000011438 -0.000129647 -0.000024531 52 7 0.000018884 0.000077789 0.000019192 53 7 0.000121335 -0.000022275 0.000156686 54 6 -0.000027226 -0.000007686 -0.000011037 55 6 0.000050441 0.000027494 -0.000057950 56 6 -0.000015446 0.000042880 -0.000004141 57 6 -0.000010472 -0.000005244 0.000017434 58 6 -0.000007285 0.000012064 -0.000021223 59 6 0.000015272 -0.000028074 -0.000009251 60 6 -0.000032807 0.000015095 0.000016915 61 6 0.000036841 -0.000006077 -0.000000112 62 6 -0.000007226 -0.000018711 0.000002992 63 6 0.000014482 0.000002177 0.000003163 64 6 -0.000000484 -0.000001781 -0.000005520 65 6 -0.000004664 -0.000007051 -0.000022137 66 1 0.000009829 0.000005650 -0.000004118 67 1 -0.000004822 -0.000003645 -0.000007048 68 1 -0.000011457 -0.000007059 -0.000011361 69 1 0.000012695 0.000017653 -0.000008322 70 1 0.000009530 0.000004631 -0.000015900 71 1 0.000003467 -0.000001476 -0.000004243 72 1 0.000003904 -0.000009261 -0.000003617 73 1 -0.000043113 -0.000078830 -0.000041188 74 7 0.000039985 -0.000003576 0.000022441 75 6 0.000001780 0.000024743 0.000021934 76 6 -0.000009164 -0.000036374 -0.000047005 77 6 -0.000019222 -0.000007997 -0.000008305 78 6 0.000004189 0.000012039 0.000018019 79 6 -0.000002216 -0.000048011 -0.000029109 80 6 0.000001253 0.000020341 0.000018222 81 6 0.000004274 -0.000017056 -0.000017318 82 6 -0.000006492 -0.000012787 -0.000027891 83 6 -0.000053105 0.000052866 0.000051827 84 6 -0.000014784 0.000003538 0.000009304 85 6 0.000004062 -0.000012697 -0.000016056 86 6 -0.000003263 0.000050176 0.000027712 87 1 0.000002489 -0.000016229 0.000001996 88 1 -0.000002105 -0.000000337 0.000003989 89 1 0.000009321 -0.000007465 0.000000293 90 1 -0.000014561 -0.000028438 -0.000031645 91 1 0.000002417 0.000016048 -0.000002848 92 1 -0.000001921 0.000000275 -0.000004022 93 1 0.000010184 0.000008138 0.000000115 94 1 0.000013382 0.000006759 0.000021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174654 RMS 0.000034978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183184 RMS 0.000029165 Search for a local minimum. Step number 15 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.80D-06 DEPred=-6.94D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.2712D-01 9.0940D-02 Trust test= 5.47D-01 RLast= 3.03D-02 DXMaxT set to 9.09D-02 ITU= 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00148 0.00609 0.01372 0.01585 0.01632 Eigenvalues --- 0.01635 0.01651 0.01691 0.01749 0.01751 Eigenvalues --- 0.01762 0.01764 0.01765 0.01769 0.01826 Eigenvalues --- 0.01835 0.01888 0.01895 0.01896 0.01901 Eigenvalues --- 0.01905 0.01921 0.01930 0.01931 0.01938 Eigenvalues --- 0.01947 0.01948 0.01971 0.01979 0.01981 Eigenvalues --- 0.01982 0.01989 0.02006 0.02051 0.02087 Eigenvalues --- 0.02092 0.02106 0.02117 0.02122 0.02124 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02143 Eigenvalues --- 0.02149 0.02153 0.02153 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02163 0.02163 0.02169 Eigenvalues --- 0.02179 0.02187 0.02194 0.02194 0.02194 Eigenvalues --- 0.02194 0.02196 0.02198 0.02199 0.02202 Eigenvalues --- 0.02206 0.02206 0.02208 0.02210 0.02210 Eigenvalues --- 0.02211 0.02212 0.02213 0.02216 0.02217 Eigenvalues --- 0.02221 0.02226 0.02283 0.02353 0.02440 Eigenvalues --- 0.02510 0.03665 0.03968 0.04991 0.05006 Eigenvalues --- 0.05016 0.06246 0.08019 0.15934 0.15946 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16026 0.16074 0.16264 0.16421 Eigenvalues --- 0.21986 0.21998 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22038 0.22592 0.22594 Eigenvalues --- 0.22597 0.22597 0.22597 0.22608 0.22682 Eigenvalues --- 0.22707 0.23939 0.24085 0.24456 0.24469 Eigenvalues --- 0.24486 0.24494 0.24524 0.24633 0.24760 Eigenvalues --- 0.24782 0.24914 0.24933 0.24958 0.24973 Eigenvalues --- 0.24977 0.24982 0.24993 0.24994 0.24996 Eigenvalues --- 0.24997 0.24999 0.25001 0.25037 0.25080 Eigenvalues --- 0.25160 0.25770 0.27015 0.29807 0.34638 Eigenvalues --- 0.35530 0.35564 0.35565 0.35572 0.35572 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35588 0.35591 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35704 0.35762 0.35770 0.35804 0.35865 Eigenvalues --- 0.35921 0.36036 0.36463 0.36521 0.36562 Eigenvalues --- 0.36568 0.36576 0.36896 0.37315 0.39453 Eigenvalues --- 0.40060 0.40372 0.40463 0.40656 0.40887 Eigenvalues --- 0.41022 0.41270 0.42119 0.42413 0.42653 Eigenvalues --- 0.42715 0.42758 0.42806 0.42819 0.42851 Eigenvalues --- 0.42913 0.43002 0.43034 0.43223 0.43438 Eigenvalues --- 0.43625 0.43738 0.43772 0.43819 0.43880 Eigenvalues --- 0.43887 0.44108 0.44307 0.44599 0.44628 Eigenvalues --- 0.44639 0.44652 0.44685 0.44846 0.44942 Eigenvalues --- 0.45020 0.45643 0.45963 0.46157 0.46303 Eigenvalues --- 0.46305 0.46307 0.46318 0.46339 0.46354 Eigenvalues --- 0.46433 0.46882 0.46998 0.46998 0.47028 Eigenvalues --- 0.47039 0.47040 0.47079 0.47086 0.47236 Eigenvalues --- 0.47400 0.47410 0.47431 0.47450 0.47470 Eigenvalues --- 0.47489 0.47516 0.51627 0.53933 1.32539 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.31789113D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75927 1.51554 -2.00000 1.08274 -0.35755 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03430806 RMS(Int)= 0.00014844 Iteration 2 RMS(Cart)= 0.00038185 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66694 0.00002 0.00009 0.00084 0.00094 2.66788 R2 2.66694 0.00005 0.00009 0.00098 0.00107 2.66801 R3 2.67135 0.00003 -0.00001 0.00072 0.00071 2.67206 R4 2.66053 -0.00006 -0.00001 0.00058 0.00058 2.66110 R5 2.66601 -0.00012 -0.00008 -0.00044 -0.00052 2.66549 R6 2.64046 0.00007 0.00001 -0.00044 -0.00043 2.64003 R7 2.70291 -0.00004 -0.00003 -0.00015 -0.00018 2.70272 R8 2.64047 0.00007 0.00001 -0.00042 -0.00041 2.64005 R9 2.66635 0.00003 0.00004 0.00085 0.00089 2.66725 R10 2.66052 -0.00002 0.00001 0.00068 0.00068 2.66120 R11 2.70290 -0.00004 -0.00003 -0.00015 -0.00018 2.70272 R12 2.66601 -0.00011 -0.00008 -0.00041 -0.00049 2.66552 R13 2.65923 -0.00001 0.00002 0.00080 0.00083 2.66006 R14 2.65502 0.00001 0.00002 0.00239 0.00241 2.65742 R15 2.62960 0.00001 0.00001 0.00011 0.00012 2.62972 R16 2.66733 -0.00002 0.00001 -0.00079 -0.00078 2.66655 R17 2.62659 -0.00000 -0.00000 -0.00006 -0.00006 2.62653 R18 2.04533 -0.00000 -0.00001 0.00015 0.00015 2.04548 R19 2.64846 -0.00001 -0.00001 -0.00014 -0.00014 2.64832 R20 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R21 2.62346 0.00000 0.00000 0.00001 0.00001 2.62347 R22 2.04741 -0.00000 -0.00000 -0.00000 -0.00001 2.04740 R23 2.63858 0.00001 -0.00000 0.00000 0.00000 2.63858 R24 2.04804 -0.00000 -0.00000 -0.00001 -0.00001 2.04803 R25 2.73407 -0.00001 -0.00000 -0.00014 -0.00015 2.73392 R26 2.66723 0.00002 -0.00002 0.00032 0.00030 2.66753 R27 2.63845 -0.00001 0.00000 -0.00007 -0.00007 2.63838 R28 2.62636 -0.00002 0.00000 0.00071 0.00072 2.62707 R29 2.62682 0.00002 -0.00001 -0.00001 -0.00002 2.62680 R30 2.04302 0.00002 0.00003 -0.00002 0.00002 2.04304 R31 2.64841 -0.00001 0.00001 -0.00026 -0.00026 2.64816 R32 2.04777 0.00000 -0.00000 -0.00002 -0.00002 2.04774 R33 2.62420 0.00000 -0.00001 -0.00031 -0.00032 2.62388 R34 2.04748 -0.00000 -0.00000 0.00001 0.00001 2.04749 R35 2.04804 -0.00000 -0.00000 0.00001 0.00001 2.04805 R36 2.17588 0.00007 0.00001 0.00010 0.00011 2.17599 R37 2.64836 0.00002 0.00000 -0.00061 -0.00061 2.64776 R38 2.64836 0.00003 0.00000 -0.00059 -0.00058 2.64778 R39 2.62865 -0.00002 -0.00000 0.00007 0.00007 2.62872 R40 2.66945 -0.00002 0.00000 0.00027 0.00027 2.66973 R41 2.62717 -0.00000 -0.00000 0.00002 0.00002 2.62719 R42 2.04605 -0.00001 -0.00000 0.00004 0.00004 2.04609 R43 2.64942 -0.00000 -0.00000 0.00002 0.00002 2.64944 R44 2.04786 0.00000 -0.00000 0.00002 0.00002 2.04787 R45 2.62441 -0.00001 -0.00000 0.00004 0.00003 2.62444 R46 2.04742 -0.00000 -0.00000 0.00001 0.00001 2.04743 R47 2.63892 -0.00000 0.00000 0.00001 0.00001 2.63893 R48 2.04811 0.00000 0.00000 0.00002 0.00002 2.04814 R49 2.73599 -0.00002 -0.00002 0.00001 -0.00001 2.73598 R50 2.66944 -0.00001 0.00000 0.00028 0.00028 2.66973 R51 2.63893 -0.00000 0.00000 0.00001 0.00001 2.63893 R52 2.62865 -0.00001 -0.00000 0.00008 0.00008 2.62873 R53 2.62717 -0.00000 -0.00000 0.00002 0.00002 2.62719 R54 2.04604 -0.00001 -0.00000 0.00004 0.00004 2.04608 R55 2.64942 -0.00000 -0.00000 0.00002 0.00001 2.64943 R56 2.04786 -0.00000 -0.00000 0.00002 0.00002 2.04787 R57 2.62441 -0.00001 -0.00000 0.00003 0.00003 2.62444 R58 2.04742 -0.00000 -0.00000 0.00001 0.00001 2.04743 R59 2.04811 0.00000 0.00000 0.00002 0.00002 2.04814 R60 2.17588 0.00008 0.00001 0.00010 0.00011 2.17599 R61 2.65504 -0.00010 -0.00000 0.00210 0.00210 2.65714 R62 2.65922 -0.00001 0.00002 0.00079 0.00081 2.66003 R63 2.62637 -0.00007 -0.00001 0.00058 0.00058 2.62694 R64 2.66725 -0.00002 -0.00003 0.00021 0.00018 2.66743 R65 2.62682 0.00002 -0.00001 -0.00001 -0.00002 2.62680 R66 2.04301 0.00006 0.00004 0.00009 0.00013 2.04314 R67 2.64840 0.00001 0.00001 -0.00020 -0.00019 2.64822 R68 2.04777 0.00000 -0.00000 -0.00002 -0.00002 2.04774 R69 2.62419 0.00003 -0.00000 -0.00025 -0.00025 2.62394 R70 2.04748 -0.00000 -0.00000 0.00001 0.00001 2.04749 R71 2.63845 -0.00001 0.00000 -0.00007 -0.00007 2.63838 R72 2.04804 0.00000 -0.00000 0.00001 0.00001 2.04805 R73 2.73407 0.00000 -0.00000 -0.00009 -0.00010 2.73397 R74 2.66732 0.00001 0.00001 -0.00070 -0.00068 2.66664 R75 2.63858 0.00001 -0.00000 0.00000 0.00000 2.63858 R76 2.62960 0.00001 0.00000 0.00010 0.00011 2.62971 R77 2.62659 -0.00000 -0.00000 -0.00005 -0.00006 2.62653 R78 2.04533 -0.00001 -0.00001 0.00015 0.00014 2.04548 R79 2.64846 -0.00000 -0.00001 -0.00012 -0.00013 2.64833 R80 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R81 2.62346 -0.00000 -0.00000 0.00001 0.00001 2.62348 R82 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R83 2.04804 -0.00000 -0.00000 -0.00001 -0.00001 2.04803 R84 2.65760 0.00001 0.00005 0.00104 0.00109 2.65868 R85 2.65757 0.00008 0.00006 0.00116 0.00122 2.65879 R86 2.62831 -0.00000 0.00000 0.00022 0.00023 2.62854 R87 2.66764 -0.00002 -0.00001 -0.00016 -0.00017 2.66746 R88 2.62623 0.00000 0.00000 0.00002 0.00002 2.62625 R89 2.04268 0.00002 -0.00002 -0.00005 -0.00007 2.04261 R90 2.64835 -0.00001 -0.00002 -0.00021 -0.00023 2.64812 R91 2.04793 -0.00000 0.00000 -0.00001 -0.00001 2.04792 R92 2.62308 -0.00000 -0.00000 -0.00011 -0.00011 2.62297 R93 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R94 2.63881 -0.00001 -0.00000 -0.00008 -0.00008 2.63873 R95 2.04816 0.00000 -0.00000 0.00001 0.00001 2.04817 R96 2.73169 -0.00003 -0.00002 -0.00035 -0.00037 2.73132 R97 2.66762 0.00002 0.00000 -0.00007 -0.00006 2.66756 R98 2.63881 -0.00001 -0.00000 -0.00007 -0.00007 2.63875 R99 2.62831 -0.00001 0.00000 0.00020 0.00020 2.62850 R100 2.62623 0.00000 0.00000 0.00001 0.00001 2.62625 R101 2.04269 -0.00001 -0.00003 -0.00011 -0.00014 2.04255 R102 2.64836 -0.00002 -0.00002 -0.00023 -0.00025 2.64811 R103 2.04793 -0.00000 0.00000 -0.00001 -0.00001 2.04792 R104 2.62309 -0.00002 -0.00001 -0.00013 -0.00014 2.62295 R105 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R106 2.04816 0.00000 -0.00000 0.00001 0.00001 2.04817 A1 2.07961 0.00002 -0.00004 0.00121 0.00117 2.08078 A2 2.10176 0.00002 0.00005 -0.00061 -0.00056 2.10120 A3 2.10182 -0.00004 -0.00002 -0.00059 -0.00062 2.10120 A4 2.09084 0.00001 0.00002 -0.00096 -0.00094 2.08990 A5 2.12373 0.00006 -0.00001 -0.00075 -0.00076 2.12297 A6 2.06810 -0.00007 -0.00003 0.00179 0.00176 2.06986 A7 2.11628 -0.00002 -0.00001 -0.00045 -0.00046 2.11583 A8 2.09312 0.00003 0.00003 0.00173 0.00176 2.09488 A9 2.07226 -0.00001 -0.00006 -0.00127 -0.00132 2.07094 A10 2.07136 0.00002 0.00004 0.00151 0.00155 2.07291 A11 2.10591 -0.00000 -0.00002 -0.00073 -0.00075 2.10516 A12 2.10592 -0.00002 -0.00003 -0.00077 -0.00080 2.10512 A13 2.11628 -0.00002 -0.00001 -0.00044 -0.00044 2.11584 A14 2.07228 -0.00005 -0.00007 -0.00142 -0.00149 2.07079 A15 2.09310 0.00007 0.00005 0.00187 0.00192 2.09502 A16 2.09085 -0.00002 0.00002 -0.00105 -0.00103 2.08982 A17 2.12375 0.00004 -0.00004 -0.00063 -0.00068 2.12307 A18 2.06806 -0.00003 0.00002 0.00186 0.00187 2.06993 A19 2.19641 -0.00018 0.00029 -0.00339 -0.00314 2.19327 A20 2.19179 0.00017 -0.00029 0.00237 0.00203 2.19382 A21 1.88790 0.00001 -0.00002 -0.00062 -0.00065 1.88724 A22 2.26164 -0.00003 0.00002 -0.00045 -0.00045 2.26119 A23 1.89749 0.00002 -0.00001 0.00070 0.00070 1.89819 A24 2.12392 0.00001 -0.00002 -0.00034 -0.00036 2.12356 A25 2.05420 -0.00000 0.00001 0.00030 0.00032 2.05452 A26 2.12341 0.00002 -0.00001 -0.00004 -0.00004 2.12337 A27 2.10557 -0.00002 -0.00000 -0.00027 -0.00027 2.10530 A28 2.11859 -0.00000 0.00000 -0.00012 -0.00012 2.11848 A29 2.07824 0.00000 -0.00001 -0.00006 -0.00007 2.07817 A30 2.08635 0.00000 0.00001 0.00018 0.00019 2.08654 A31 2.10502 0.00000 -0.00001 -0.00017 -0.00018 2.10485 A32 2.08626 -0.00000 0.00000 -0.00001 -0.00001 2.08625 A33 2.09190 0.00000 0.00000 0.00018 0.00018 2.09208 A34 2.07726 0.00001 0.00001 0.00002 0.00003 2.07729 A35 2.10497 -0.00001 0.00000 0.00004 0.00004 2.10502 A36 2.10095 0.00000 -0.00001 -0.00006 -0.00007 2.10088 A37 2.08735 -0.00001 0.00000 0.00030 0.00031 2.08766 A38 1.87013 -0.00002 0.00001 -0.00001 0.00000 1.87014 A39 2.32568 0.00003 -0.00002 -0.00027 -0.00029 2.32538 A40 1.86885 0.00003 -0.00001 0.00075 0.00074 1.86959 A41 2.32845 -0.00005 0.00004 -0.00132 -0.00129 2.32716 A42 2.08532 0.00002 -0.00002 0.00069 0.00067 2.08599 A43 1.89956 -0.00003 0.00003 -0.00071 -0.00067 1.89888 A44 2.25601 0.00005 -0.00007 0.00210 0.00201 2.25803 A45 2.12650 -0.00002 0.00004 -0.00121 -0.00118 2.12532 A46 2.05376 -0.00001 -0.00003 0.00050 0.00047 2.05423 A47 2.11777 0.00005 -0.00002 0.00162 0.00159 2.11936 A48 2.11165 -0.00004 0.00005 -0.00210 -0.00206 2.10959 A49 2.11732 0.00003 -0.00001 0.00025 0.00025 2.11756 A50 2.07941 -0.00002 0.00001 -0.00015 -0.00014 2.07927 A51 2.08645 -0.00000 -0.00001 -0.00010 -0.00010 2.08635 A52 2.10602 -0.00002 0.00001 -0.00031 -0.00029 2.10573 A53 2.08611 0.00000 0.00000 0.00032 0.00032 2.08642 A54 2.09099 0.00001 -0.00002 0.00001 -0.00001 2.09098 A55 2.07692 -0.00001 -0.00000 0.00016 0.00015 2.07707 A56 2.10186 -0.00001 0.00001 -0.00007 -0.00005 2.10181 A57 2.10436 0.00002 -0.00001 -0.00009 -0.00009 2.10426 A58 2.19385 -0.00000 0.00000 -0.00014 -0.00014 2.19371 A59 2.19375 0.00002 0.00001 -0.00020 -0.00019 2.19356 A60 1.89559 -0.00002 -0.00002 0.00035 0.00033 1.89592 A61 2.25588 -0.00001 0.00000 0.00001 0.00001 2.25590 A62 1.89617 0.00001 0.00001 -0.00005 -0.00004 1.89613 A63 2.13105 0.00000 -0.00001 0.00007 0.00005 2.13110 A64 2.05011 0.00000 0.00001 -0.00006 -0.00005 2.05006 A65 2.12151 -0.00000 -0.00000 0.00017 0.00017 2.12168 A66 2.11156 0.00000 -0.00001 -0.00011 -0.00012 2.11144 A67 2.11809 -0.00000 0.00000 0.00004 0.00004 2.11813 A68 2.07949 -0.00000 -0.00000 -0.00001 -0.00001 2.07948 A69 2.08560 0.00000 0.00000 -0.00003 -0.00003 2.08558 A70 2.10761 -0.00001 -0.00001 0.00002 0.00002 2.10763 A71 2.08525 0.00000 0.00001 0.00003 0.00004 2.08529 A72 2.09032 0.00000 0.00000 -0.00005 -0.00005 2.09027 A73 2.07714 0.00000 0.00000 0.00006 0.00006 2.07720 A74 2.10373 0.00000 -0.00000 -0.00011 -0.00011 2.10362 A75 2.10231 -0.00000 0.00000 0.00005 0.00005 2.10236 A76 2.08235 0.00000 0.00001 -0.00012 -0.00011 2.08223 A77 1.86843 0.00000 -0.00000 -0.00012 -0.00012 1.86830 A78 2.33240 -0.00001 -0.00000 0.00025 0.00024 2.33264 A79 1.86842 0.00001 -0.00000 -0.00012 -0.00012 1.86830 A80 2.33241 -0.00001 -0.00001 0.00024 0.00023 2.33265 A81 2.08234 0.00000 0.00001 -0.00012 -0.00011 2.08223 A82 1.89618 -0.00000 0.00001 -0.00006 -0.00005 1.89612 A83 2.25587 0.00000 0.00001 0.00003 0.00004 2.25591 A84 2.13105 -0.00000 -0.00002 0.00006 0.00004 2.13109 A85 2.05011 0.00000 0.00001 -0.00005 -0.00004 2.05007 A86 2.12151 0.00000 -0.00000 0.00018 0.00018 2.12169 A87 2.11157 -0.00000 -0.00001 -0.00013 -0.00014 2.11143 A88 2.11809 0.00000 0.00000 0.00004 0.00004 2.11813 A89 2.07949 -0.00000 -0.00000 -0.00001 -0.00001 2.07948 A90 2.08561 0.00000 0.00000 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-0.00008 -0.00288 -0.00296 0.00053 D201 3.12628 0.00001 0.00001 0.00464 0.00466 3.13094 D202 -0.01275 0.00001 -0.00001 0.00328 0.00328 -0.00948 D203 -0.00621 0.00000 0.00003 0.00103 0.00106 -0.00515 D204 3.13794 0.00000 0.00001 -0.00033 -0.00032 3.13762 D205 3.12395 -0.00000 -0.00017 -0.00258 -0.00274 3.12121 D206 -0.01732 -0.00000 -0.00005 -0.00196 -0.00201 -0.01933 D207 0.00244 -0.00001 0.00008 0.00262 0.00270 0.00514 D208 -3.13883 -0.00001 0.00019 0.00324 0.00343 -3.13539 D209 -0.00567 0.00000 -0.00002 -0.00060 -0.00062 -0.00629 D210 3.13655 0.00001 0.00004 -0.00046 -0.00042 3.13613 D211 3.13560 0.00000 -0.00014 -0.00121 -0.00135 3.13426 D212 -0.00536 0.00001 -0.00008 -0.00107 -0.00114 -0.00650 D213 0.00298 0.00000 -0.00003 -0.00118 -0.00121 0.00177 D214 -3.13933 0.00000 0.00002 0.00003 0.00005 -3.13928 D215 -3.13924 -0.00000 -0.00009 -0.00132 -0.00141 -3.14065 D216 0.00163 -0.00000 -0.00004 -0.00012 -0.00015 0.00148 D217 0.00309 -0.00001 0.00002 0.00094 0.00096 0.00406 D218 -3.14106 -0.00000 0.00004 0.00230 0.00235 -3.13871 D219 -3.13778 -0.00001 -0.00003 -0.00027 -0.00030 -3.13807 D220 0.00126 -0.00000 -0.00001 0.00109 0.00108 0.00234 D221 0.03819 -0.00003 0.00000 0.00294 0.00295 0.04113 D222 3.14065 -0.00000 -0.00001 0.00005 0.00004 3.14069 D223 -3.10341 -0.00002 -0.00002 0.00365 0.00363 -3.09978 D224 -0.00095 0.00000 -0.00003 0.00076 0.00073 -0.00023 D225 3.14042 0.00002 0.00012 0.00128 0.00140 -3.14137 D226 0.03793 -0.00000 0.00013 0.00399 0.00412 0.04205 D227 -0.00117 0.00001 0.00015 0.00057 0.00071 -0.00046 D228 -3.10366 -0.00001 0.00015 0.00328 0.00344 -3.10022 D229 3.11814 0.00002 -0.00006 -0.00072 -0.00079 3.11736 D230 -0.01606 0.00002 -0.00003 0.00268 0.00265 -0.01342 D231 0.01996 -0.00001 -0.00005 0.00246 0.00241 0.02237 D232 -3.11425 -0.00000 -0.00002 0.00587 0.00584 -3.10840 D233 -3.12466 -0.00002 0.00005 -0.00024 -0.00019 -3.12485 D234 0.00264 -0.00001 -0.00009 -0.00175 -0.00184 0.00080 D235 -0.01839 0.00000 0.00004 -0.00282 -0.00278 -0.02117 D236 3.10890 0.00000 -0.00010 -0.00433 -0.00443 3.10447 D237 -0.00752 0.00000 0.00002 -0.00032 -0.00030 -0.00782 D238 3.13723 0.00001 0.00007 0.00047 0.00054 3.13777 D239 3.12677 -0.00000 -0.00001 -0.00368 -0.00370 3.12307 D240 -0.01166 -0.00000 0.00004 -0.00289 -0.00285 -0.01451 D241 -0.00666 0.00000 0.00004 -0.00150 -0.00146 -0.00812 D242 -3.14150 -0.00000 0.00007 0.00021 0.00029 -3.14121 D243 3.13176 0.00000 -0.00002 -0.00229 -0.00231 3.12945 D244 -0.00308 -0.00000 0.00002 -0.00058 -0.00056 -0.00364 D245 0.00844 -0.00001 -0.00005 0.00115 0.00110 0.00954 D246 -3.12874 0.00000 0.00003 0.00162 0.00164 -3.12710 D247 -3.13992 -0.00000 -0.00009 -0.00057 -0.00066 -3.14058 D248 0.00608 0.00001 -0.00001 -0.00010 -0.00011 0.00596 D249 0.00375 0.00000 0.00001 0.00096 0.00098 0.00473 D250 -3.11911 0.00000 0.00020 0.00293 0.00312 -3.11599 D251 3.14095 -0.00001 -0.00006 0.00049 0.00043 3.14138 D252 0.01809 -0.00001 0.00012 0.00246 0.00258 0.02066 D253 -0.00331 0.00002 0.00018 0.00206 0.00224 -0.00106 D254 3.12134 0.00002 -0.00005 0.00048 0.00043 3.12178 D255 3.12126 0.00002 0.00001 0.00028 0.00030 3.12156 D256 -0.03727 0.00002 -0.00021 -0.00130 -0.00151 -0.03878 D257 0.00277 -0.00002 -0.00020 -0.00163 -0.00183 0.00094 D258 3.10906 0.00000 -0.00021 -0.00404 -0.00425 3.10482 D259 -3.12459 -0.00002 -0.00001 -0.00028 -0.00029 -3.12488 D260 -0.01829 0.00000 -0.00002 -0.00269 -0.00271 -0.02101 D261 -3.11923 0.00000 0.00029 0.00268 0.00296 -3.11627 D262 0.01800 -0.00001 0.00018 0.00226 0.00244 0.02044 D263 0.00371 0.00000 0.00004 0.00093 0.00097 0.00468 D264 3.14094 -0.00000 -0.00007 0.00051 0.00044 3.14139 D265 3.11810 0.00002 -0.00002 -0.00068 -0.00070 3.11740 D266 -0.01616 0.00004 0.00005 0.00314 0.00319 -0.01298 D267 0.01988 -0.00000 -0.00001 0.00231 0.00230 0.02218 D268 -3.11438 0.00001 0.00006 0.00612 0.00618 -3.10820 D269 -0.00751 0.00000 0.00002 -0.00022 -0.00021 -0.00772 D270 3.13724 0.00001 0.00007 0.00061 0.00068 3.13792 D271 3.12683 -0.00001 -0.00005 -0.00399 -0.00404 3.12279 D272 -0.01160 -0.00001 0.00000 -0.00316 -0.00315 -0.01476 D273 -0.00661 0.00000 0.00000 -0.00151 -0.00150 -0.00811 D274 -3.14149 -0.00000 0.00008 0.00020 0.00027 -3.14122 D275 3.13181 -0.00000 -0.00005 -0.00235 -0.00240 3.12942 D276 -0.00307 -0.00000 0.00002 -0.00064 -0.00062 -0.00369 D277 0.00841 -0.00000 -0.00003 0.00112 0.00109 0.00951 D278 -3.12881 0.00000 0.00008 0.00154 0.00161 -3.12720 D279 -3.13991 -0.00000 -0.00010 -0.00059 -0.00069 -3.14060 D280 0.00605 0.00001 0.00000 -0.00017 -0.00017 0.00589 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.191668 0.001800 NO RMS Displacement 0.034262 0.001200 NO Predicted change in Energy=-1.139758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668618 0.001802 0.005997 2 6 0 -0.046873 1.200626 -0.203808 3 6 0 -1.454651 1.178537 -0.230102 4 6 0 -2.164949 -0.002036 0.001116 5 6 0 -1.452288 -1.180743 0.234636 6 6 0 -0.044323 -1.199064 0.213276 7 7 0 0.618436 -2.424043 0.436397 8 6 0 0.541486 -3.561180 -0.389709 9 6 0 -0.060700 -3.712732 -1.635067 10 6 0 0.034078 -4.954555 -2.252087 11 6 0 0.718124 -6.018721 -1.649061 12 6 0 1.321868 -5.858693 -0.409216 13 6 0 1.233651 -4.621776 0.232534 14 6 0 1.723083 -4.126063 1.500506 15 6 0 1.317494 -2.777965 1.604127 16 6 0 1.568381 -2.023682 2.744621 17 6 0 2.270226 -2.630952 3.779440 18 6 0 2.703692 -3.960158 3.684129 19 6 0 2.429084 -4.714730 2.551374 20 1 0 2.749030 -5.748184 2.486684 21 1 0 3.249769 -4.404377 4.507782 22 1 0 2.482686 -2.062821 4.677393 23 1 0 1.231263 -0.999919 2.828894 24 1 0 1.853478 -6.680655 0.055896 25 1 0 0.775331 -6.973567 -2.157820 26 1 0 -0.431393 -5.098448 -3.220048 27 1 0 -0.585938 -2.897112 -2.115194 28 6 0 -2.178626 -2.365859 0.571480 29 7 0 -2.773768 -3.306518 0.866237 30 7 0 -3.576392 -0.004008 -0.001576 31 6 0 -4.396409 0.402188 1.059438 32 6 0 -4.038169 0.871704 2.318908 33 6 0 -5.065073 1.202232 3.195842 34 6 0 -6.411038 1.064942 2.828158 35 6 0 -6.758805 0.589790 1.570365 36 6 0 -5.746126 0.251321 0.670350 37 6 0 -5.742722 -0.265236 -0.682178 38 6 0 -4.391057 -0.412400 -1.065881 39 6 0 -4.026518 -0.880853 -2.323945 40 6 0 -5.049007 -1.214145 -3.204981 41 6 0 -6.396796 -1.080572 -2.842654 42 6 0 -6.750872 -0.606438 -1.586238 43 1 0 -7.793967 -0.500777 -1.311521 44 1 0 -7.169111 -1.348969 -3.553541 45 1 0 -4.795892 -1.583058 -4.192005 46 1 0 -2.987690 -0.983035 -2.611556 47 1 0 -7.800502 0.481267 1.291489 48 1 0 -7.186913 1.331257 3.535945 49 1 0 -4.816907 1.571897 4.183840 50 1 0 -3.000775 0.976775 2.610630 51 6 0 -2.182790 2.361717 -0.569844 52 7 0 -2.779310 3.300954 -0.866350 53 7 0 0.613366 2.426666 -0.428457 54 6 0 1.320240 2.775727 -1.592759 55 6 0 1.583404 2.014472 -2.725749 56 6 0 2.291233 2.617395 -3.759034 57 6 0 2.718684 3.948971 -3.669328 58 6 0 2.432284 4.710139 -2.543892 59 6 0 1.720218 4.125855 -1.494670 60 6 0 1.219212 4.627767 -0.233646 61 6 0 0.526035 3.568579 0.389971 62 6 0 -0.087273 3.726104 1.629139 63 6 0 -0.001866 4.972188 2.238901 64 6 0 0.683591 6.034819 1.634756 65 6 0 1.297930 5.869043 0.400884 66 1 0 1.830312 6.689944 -0.065217 67 1 0 0.733270 6.993109 2.137798 68 1 0 -0.475980 5.120718 3.201955 69 1 0 -0.614106 2.911886 2.109898 70 1 0 2.747989 5.745162 -2.483597 71 1 0 3.269723 4.389686 -4.491556 72 1 0 2.513301 2.043946 -4.651263 73 1 0 1.251223 0.988641 -2.805002 74 7 0 2.082609 0.002974 0.003990 75 6 0 2.908230 -0.634347 -0.940246 76 6 0 2.562782 -1.352895 -2.080040 77 6 0 3.590915 -1.860480 -2.865352 78 6 0 4.935691 -1.651188 -2.531449 79 6 0 5.275577 -0.917228 -1.403459 80 6 0 4.257830 -0.399926 -0.599467 81 6 0 4.259768 0.409688 0.597849 82 6 0 2.911248 0.641888 0.944581 83 6 0 2.569825 1.360230 2.085696 84 6 0 3.600614 1.869634 2.866331 85 6 0 4.944228 1.662453 2.526522 86 6 0 5.280262 0.928818 1.397179 87 1 0 6.319155 0.756665 1.140695 88 1 0 5.724726 2.072581 3.156296 89 1 0 3.355856 2.435226 3.757753 90 1 0 1.538586 1.513940 2.370662 91 1 0 6.315325 -0.743384 -1.151618 92 1 0 5.714045 -2.059921 -3.164773 93 1 0 3.343126 -2.426322 -3.755777 94 1 0 1.530486 -1.508410 -2.360276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531340 0.0438293 0.0331586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.6804931698 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.6624140549 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000137 0.000661 -0.000761 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159957612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3741 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 7.55D-15 for 5951 5914. Error on total polarization charges = 0.09882 SCF Done: E(RB3LYP) = -2482.49735147 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.34 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255195 -0.000180482 0.000075330 2 6 -0.000372775 0.000096227 -0.000424153 3 6 -0.000204549 0.000248276 -0.000026723 4 6 0.000263020 -0.000003768 -0.000014044 5 6 -0.000250451 -0.000219518 -0.000069480 6 6 -0.000335809 0.000226105 0.000403757 7 7 0.000296623 -0.000204522 -0.000755145 8 6 -0.000024947 0.000103582 0.000083610 9 6 0.000120983 0.000047727 -0.000082062 10 6 0.000066464 0.000015204 -0.000009384 11 6 -0.000034408 -0.000000342 -0.000016472 12 6 -0.000034981 0.000008110 0.000058917 13 6 -0.000052150 -0.000061986 -0.000074150 14 6 -0.000046825 0.000126456 0.000007262 15 6 0.000040858 0.000031457 0.000144558 16 6 0.000173951 0.000071671 0.000268268 17 6 -0.000049894 -0.000111727 0.000006877 18 6 -0.000034209 0.000010189 -0.000071084 19 6 -0.000002281 -0.000057649 0.000044175 20 1 0.000027520 -0.000007181 0.000035479 21 1 0.000009880 0.000017656 -0.000005011 22 1 0.000021986 0.000036013 0.000005948 23 1 0.000070565 -0.000053467 -0.000123034 24 1 0.000028722 -0.000016285 -0.000003254 25 1 -0.000003421 -0.000000881 -0.000005795 26 1 -0.000028451 0.000002056 0.000009814 27 1 0.000046951 -0.000060219 -0.000019766 28 6 -0.000017932 0.000050706 -0.000012485 29 7 -0.000044919 -0.000041889 0.000008487 30 7 -0.000202989 0.000003575 0.000012628 31 6 0.000121348 0.000149476 0.000002104 32 6 -0.000011482 -0.000024380 -0.000012417 33 6 -0.000003637 -0.000017676 -0.000003314 34 6 0.000006198 -0.000010222 0.000007458 35 6 0.000012836 -0.000068175 -0.000037997 36 6 -0.000061794 0.000123926 0.000034960 37 6 -0.000067602 -0.000126057 -0.000032762 38 6 0.000131684 -0.000144160 -0.000003487 39 6 -0.000003711 0.000042066 0.000011343 40 6 -0.000004176 0.000018077 0.000002683 41 6 0.000009373 0.000010594 -0.000007298 42 6 0.000016154 0.000068937 0.000037108 43 1 -0.000004711 -0.000006493 -0.000009214 44 1 -0.000004805 -0.000006164 -0.000003473 45 1 -0.000002885 -0.000003702 -0.000005522 46 1 0.000007109 0.000023333 -0.000009698 47 1 -0.000005404 0.000006506 0.000008115 48 1 -0.000003765 0.000005025 0.000003514 49 1 -0.000001094 0.000003678 0.000004772 50 1 0.000012799 -0.000019598 -0.000004405 51 6 0.000083352 -0.000085322 0.000030370 52 7 -0.000043791 0.000010834 0.000012656 53 7 0.000386925 -0.000017843 0.000647106 54 6 -0.000065056 -0.000022397 -0.000105845 55 6 0.000249525 -0.000040645 -0.000233777 56 6 -0.000033353 0.000111358 -0.000006323 57 6 -0.000032359 -0.000028685 0.000060369 58 6 -0.000018188 0.000060924 -0.000039138 59 6 -0.000041149 -0.000133789 0.000010393 60 6 -0.000069074 0.000067127 0.000049381 61 6 -0.000028050 -0.000052278 -0.000078651 62 6 0.000009004 -0.000168023 0.000018883 63 6 0.000036195 -0.000001301 -0.000008940 64 6 -0.000006476 -0.000009030 0.000012186 65 6 -0.000028360 -0.000022569 -0.000055423 66 1 0.000028585 0.000014104 0.000002757 67 1 -0.000004673 -0.000002142 0.000003349 68 1 -0.000025624 -0.000002193 -0.000008117 69 1 -0.000047654 0.000008094 -0.000043145 70 1 0.000030015 0.000005523 -0.000033200 71 1 0.000012973 -0.000016854 0.000006811 72 1 0.000020787 -0.000032500 -0.000004536 73 1 0.000146946 0.000412114 0.000453261 74 7 -0.000065213 0.000009093 -0.000123805 75 6 0.000040439 -0.000002711 0.000072555 76 6 -0.000067832 -0.000118144 -0.000156874 77 6 -0.000013356 0.000006690 -0.000001156 78 6 -0.000006117 0.000025010 0.000042174 79 6 -0.000034975 -0.000097509 -0.000025500 80 6 0.000024182 0.000087510 0.000123350 81 6 0.000013835 -0.000099060 -0.000123570 82 6 0.000075473 -0.000105951 -0.000079383 83 6 0.000137640 -0.000059566 0.000083346 84 6 -0.000031389 0.000009112 0.000003166 85 6 -0.000008473 -0.000019385 -0.000044752 86 6 -0.000037535 0.000095202 0.000035590 87 1 0.000018284 -0.000054617 0.000031694 88 1 0.000000715 0.000024045 0.000021915 89 1 0.000032923 -0.000002566 0.000011832 90 1 0.000069007 0.000018473 -0.000022277 91 1 0.000017946 0.000052709 -0.000029555 92 1 0.000001224 -0.000025251 -0.000021445 93 1 0.000030219 0.000002230 -0.000012122 94 1 -0.000071267 0.000100100 0.000088851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755145 RMS 0.000114199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059520 RMS 0.000148826 Search for a local minimum. Step number 16 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 4.42D-05 DEPred=-1.14D-05 R=-3.88D+00 Trust test=-3.88D+00 RLast= 9.81D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00466 0.00764 0.01328 0.01585 0.01625 Eigenvalues --- 0.01635 0.01639 0.01716 0.01746 0.01751 Eigenvalues --- 0.01760 0.01762 0.01769 0.01786 0.01822 Eigenvalues --- 0.01835 0.01887 0.01889 0.01896 0.01896 Eigenvalues --- 0.01902 0.01921 0.01930 0.01931 0.01938 Eigenvalues --- 0.01948 0.01949 0.01972 0.01979 0.01979 Eigenvalues --- 0.01981 0.01987 0.02005 0.02031 0.02052 Eigenvalues --- 0.02092 0.02111 0.02112 0.02122 0.02123 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02143 Eigenvalues --- 0.02147 0.02152 0.02153 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02159 0.02161 0.02162 0.02163 0.02163 Eigenvalues --- 0.02168 0.02187 0.02194 0.02194 0.02194 Eigenvalues --- 0.02194 0.02195 0.02196 0.02199 0.02201 Eigenvalues --- 0.02206 0.02206 0.02208 0.02208 0.02210 Eigenvalues --- 0.02212 0.02212 0.02214 0.02216 0.02217 Eigenvalues --- 0.02221 0.02226 0.02254 0.02325 0.02479 Eigenvalues --- 0.02595 0.04001 0.04981 0.04999 0.05012 Eigenvalues --- 0.05330 0.06233 0.07345 0.15880 0.15926 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16038 0.16068 0.16212 0.16452 Eigenvalues --- 0.21938 0.21997 0.21999 0.22000 0.22000 Eigenvalues --- 0.22001 0.22002 0.22036 0.22437 0.22589 Eigenvalues --- 0.22594 0.22596 0.22597 0.22603 0.22621 Eigenvalues --- 0.22668 0.23223 0.23886 0.24458 0.24460 Eigenvalues --- 0.24481 0.24495 0.24521 0.24605 0.24654 Eigenvalues --- 0.24764 0.24849 0.24936 0.24959 0.24974 Eigenvalues --- 0.24975 0.24980 0.24986 0.24994 0.24996 Eigenvalues --- 0.24998 0.25000 0.25006 0.25039 0.25093 Eigenvalues --- 0.25280 0.25518 0.27057 0.28667 0.33821 Eigenvalues --- 0.35530 0.35564 0.35565 0.35572 0.35572 Eigenvalues --- 0.35580 0.35581 0.35582 0.35583 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35588 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35702 0.35760 0.35770 0.35796 0.35823 Eigenvalues --- 0.35913 0.35943 0.36453 0.36486 0.36520 Eigenvalues --- 0.36567 0.36574 0.36592 0.37234 0.38300 Eigenvalues --- 0.40064 0.40354 0.40464 0.40573 0.40887 Eigenvalues --- 0.40982 0.41146 0.42160 0.42346 0.42642 Eigenvalues --- 0.42724 0.42781 0.42806 0.42818 0.42839 Eigenvalues --- 0.42914 0.42979 0.43100 0.43208 0.43396 Eigenvalues --- 0.43618 0.43685 0.43738 0.43837 0.43845 Eigenvalues --- 0.43895 0.43983 0.44327 0.44536 0.44624 Eigenvalues --- 0.44640 0.44654 0.44690 0.44827 0.44901 Eigenvalues --- 0.44942 0.45470 0.45663 0.46187 0.46293 Eigenvalues --- 0.46305 0.46307 0.46312 0.46338 0.46358 Eigenvalues --- 0.46383 0.46867 0.46992 0.46998 0.47026 Eigenvalues --- 0.47037 0.47040 0.47079 0.47080 0.47231 Eigenvalues --- 0.47400 0.47421 0.47427 0.47434 0.47467 Eigenvalues --- 0.47486 0.47502 0.51727 0.52115 1.31336 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.10071908D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34978 0.65022 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02874543 RMS(Int)= 0.00011009 Iteration 2 RMS(Cart)= 0.00029677 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66788 0.00045 -0.00061 -0.00003 -0.00064 2.66724 R2 2.66801 0.00010 -0.00070 -0.00010 -0.00079 2.66722 R3 2.67206 -0.00013 -0.00046 -0.00015 -0.00060 2.67145 R4 2.66110 -0.00003 -0.00037 -0.00018 -0.00056 2.66055 R5 2.66549 -0.00002 0.00034 -0.00010 0.00023 2.66572 R6 2.64003 0.00005 0.00028 0.00014 0.00041 2.64045 R7 2.70272 -0.00003 0.00012 -0.00002 0.00009 2.70282 R8 2.64005 0.00004 0.00027 0.00013 0.00040 2.64045 R9 2.66725 -0.00006 -0.00058 -0.00024 -0.00082 2.66642 R10 2.66120 -0.00024 -0.00045 -0.00018 -0.00063 2.66057 R11 2.70272 -0.00004 0.00012 -0.00002 0.00009 2.70282 R12 2.66552 -0.00010 0.00032 -0.00012 0.00020 2.66572 R13 2.66006 -0.00007 -0.00054 -0.00023 -0.00076 2.65929 R14 2.65742 -0.00032 -0.00157 -0.00055 -0.00211 2.65531 R15 2.62972 -0.00002 -0.00008 -0.00002 -0.00010 2.62962 R16 2.66655 0.00005 0.00051 0.00014 0.00064 2.66719 R17 2.62653 0.00000 0.00004 -0.00000 0.00004 2.62657 R18 2.04548 -0.00003 -0.00010 -0.00001 -0.00010 2.04537 R19 2.64832 0.00003 0.00009 0.00003 0.00012 2.64844 R20 2.04782 -0.00001 -0.00000 0.00000 -0.00000 2.04782 R21 2.62347 -0.00003 -0.00001 0.00001 -0.00000 2.62347 R22 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04741 R23 2.63858 0.00000 -0.00000 0.00002 0.00001 2.63860 R24 2.04803 0.00000 0.00001 -0.00000 0.00001 2.04804 R25 2.73392 -0.00003 0.00010 0.00007 0.00017 2.73409 R26 2.66753 -0.00005 -0.00020 -0.00003 -0.00023 2.66731 R27 2.63838 -0.00002 0.00004 -0.00001 0.00004 2.63842 R28 2.62707 -0.00016 -0.00047 -0.00010 -0.00056 2.62651 R29 2.62680 0.00007 0.00001 0.00004 0.00005 2.62685 R30 2.04304 -0.00002 -0.00001 0.00014 0.00013 2.04316 R31 2.64816 0.00000 0.00017 0.00005 0.00022 2.64837 R32 2.04774 0.00001 0.00001 0.00001 0.00002 2.04777 R33 2.62388 0.00005 0.00021 0.00008 0.00028 2.62416 R34 2.04749 -0.00001 -0.00000 -0.00001 -0.00001 2.04747 R35 2.04805 -0.00000 -0.00001 -0.00000 -0.00001 2.04804 R36 2.17599 0.00001 -0.00007 -0.00000 -0.00007 2.17592 R37 2.64776 0.00009 0.00039 0.00019 0.00058 2.64834 R38 2.64778 0.00007 0.00038 0.00019 0.00057 2.64835 R39 2.62872 -0.00001 -0.00004 -0.00002 -0.00006 2.62866 R40 2.66973 -0.00003 -0.00018 -0.00011 -0.00029 2.66944 R41 2.62719 -0.00000 -0.00001 -0.00001 -0.00002 2.62717 R42 2.04609 -0.00001 -0.00003 -0.00001 -0.00003 2.04605 R43 2.64944 0.00000 -0.00001 0.00000 -0.00001 2.64943 R44 2.04787 -0.00000 -0.00001 -0.00000 -0.00001 2.04786 R45 2.62444 -0.00002 -0.00002 -0.00001 -0.00003 2.62441 R46 2.04743 -0.00000 -0.00001 -0.00000 -0.00001 2.04742 R47 2.63893 -0.00000 -0.00000 -0.00000 -0.00000 2.63893 R48 2.04814 -0.00000 -0.00001 -0.00001 -0.00002 2.04812 R49 2.73598 -0.00000 0.00000 -0.00000 0.00000 2.73598 R50 2.66973 -0.00008 -0.00018 -0.00011 -0.00029 2.66944 R51 2.63893 0.00001 -0.00000 0.00000 -0.00000 2.63893 R52 2.62873 -0.00003 -0.00005 -0.00001 -0.00007 2.62867 R53 2.62719 -0.00001 -0.00001 -0.00001 -0.00002 2.62717 R54 2.04608 -0.00001 -0.00002 -0.00001 -0.00003 2.04605 R55 2.64943 0.00000 -0.00001 0.00000 -0.00001 2.64943 R56 2.04787 -0.00000 -0.00001 -0.00000 -0.00001 2.04786 R57 2.62444 -0.00000 -0.00002 -0.00001 -0.00003 2.62441 R58 2.04743 -0.00000 -0.00001 -0.00000 -0.00001 2.04742 R59 2.04814 -0.00000 -0.00001 -0.00001 -0.00002 2.04812 R60 2.17599 -0.00001 -0.00007 0.00000 -0.00007 2.17592 R61 2.65714 0.00024 -0.00136 -0.00052 -0.00189 2.65525 R62 2.66003 -0.00011 -0.00053 -0.00024 -0.00076 2.65927 R63 2.62694 0.00000 -0.00037 -0.00011 -0.00048 2.62646 R64 2.66743 0.00015 -0.00012 -0.00002 -0.00014 2.66729 R65 2.62680 0.00006 0.00001 0.00004 0.00005 2.62685 R66 2.04314 -0.00032 -0.00008 0.00009 0.00001 2.04315 R67 2.64822 -0.00012 0.00012 0.00005 0.00017 2.64839 R68 2.04774 0.00001 0.00001 0.00001 0.00002 2.04777 R69 2.62394 -0.00007 0.00017 0.00007 0.00024 2.62417 R70 2.04749 -0.00001 -0.00000 -0.00001 -0.00001 2.04747 R71 2.63838 -0.00002 0.00004 -0.00001 0.00004 2.63842 R72 2.04805 -0.00000 -0.00001 -0.00000 -0.00001 2.04804 R73 2.73397 -0.00011 0.00006 0.00006 0.00012 2.73409 R74 2.66664 -0.00012 0.00044 0.00012 0.00056 2.66720 R75 2.63858 0.00000 -0.00000 0.00001 0.00001 2.63859 R76 2.62971 -0.00001 -0.00007 -0.00003 -0.00010 2.62961 R77 2.62653 -0.00000 0.00004 -0.00000 0.00004 2.62657 R78 2.04548 -0.00001 -0.00009 -0.00001 -0.00010 2.04537 R79 2.64833 0.00000 0.00008 0.00003 0.00012 2.64845 R80 2.04782 -0.00001 -0.00000 0.00000 -0.00000 2.04782 R81 2.62348 -0.00001 -0.00001 0.00001 -0.00000 2.62347 R82 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04741 R83 2.04803 -0.00000 0.00001 -0.00000 0.00001 2.04804 R84 2.65868 0.00009 -0.00071 -0.00013 -0.00083 2.65785 R85 2.65879 -0.00027 -0.00079 -0.00013 -0.00093 2.65786 R86 2.62854 -0.00007 -0.00015 -0.00006 -0.00021 2.62833 R87 2.66746 0.00006 0.00011 0.00001 0.00012 2.66758 R88 2.62625 0.00000 -0.00001 0.00000 -0.00001 2.62624 R89 2.04261 -0.00006 0.00004 0.00001 0.00006 2.04267 R90 2.64812 0.00000 0.00015 0.00003 0.00018 2.64830 R91 2.04792 -0.00001 0.00000 -0.00000 0.00000 2.04792 R92 2.62297 -0.00001 0.00007 0.00001 0.00009 2.62305 R93 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R94 2.63873 -0.00001 0.00005 0.00000 0.00005 2.63878 R95 2.04817 -0.00000 -0.00001 -0.00000 -0.00001 2.04816 R96 2.73132 0.00004 0.00024 0.00003 0.00027 2.73159 R97 2.66756 -0.00012 0.00004 -0.00000 0.00004 2.66760 R98 2.63875 -0.00001 0.00004 0.00000 0.00005 2.63879 R99 2.62850 -0.00006 -0.00013 -0.00006 -0.00019 2.62831 R100 2.62625 0.00002 -0.00001 -0.00000 -0.00001 2.62624 R101 2.04255 0.00008 0.00009 0.00002 0.00010 2.04266 R102 2.64811 0.00006 0.00016 0.00003 0.00019 2.64830 R103 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R104 2.62295 0.00006 0.00009 0.00001 0.00010 2.62305 R105 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R106 2.04817 -0.00000 -0.00001 -0.00000 -0.00001 2.04816 A1 2.08078 -0.00021 -0.00076 -0.00035 -0.00111 2.07966 A2 2.10120 0.00024 0.00036 0.00032 0.00068 2.10189 A3 2.10120 -0.00002 0.00040 0.00003 0.00043 2.10163 A4 2.08990 -0.00004 0.00061 0.00024 0.00085 2.09076 A5 2.12297 0.00075 0.00049 0.00046 0.00096 2.12393 A6 2.06986 -0.00070 -0.00114 -0.00073 -0.00187 2.06799 A7 2.11583 0.00012 0.00030 0.00013 0.00043 2.11625 A8 2.09488 -0.00002 -0.00114 -0.00036 -0.00150 2.09337 A9 2.07094 -0.00010 0.00086 0.00020 0.00106 2.07200 A10 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0.00127 0.00000 0.00003 0.00008 0.00010 0.00137 D125 -0.00242 -0.00001 -0.00046 -0.00021 -0.00068 -0.00309 D126 3.13716 -0.00000 -0.00038 -0.00023 -0.00061 3.13655 D127 3.14148 -0.00001 -0.00033 -0.00012 -0.00046 3.14103 D128 -0.00212 -0.00000 -0.00025 -0.00015 -0.00039 -0.00251 D129 -0.00181 0.00001 0.00018 0.00008 0.00026 -0.00154 D130 3.13617 -0.00001 -0.00122 -0.00087 -0.00209 3.13408 D131 -3.14139 -0.00000 0.00009 0.00011 0.00020 -3.14119 D132 -0.00341 -0.00002 -0.00131 -0.00085 -0.00216 -0.00557 D133 0.00200 0.00000 -0.00022 0.00010 -0.00013 0.00187 D134 -3.13626 0.00002 0.00105 0.00096 0.00201 -3.13424 D135 -3.13630 0.00002 0.00106 0.00097 0.00202 -3.13427 D136 0.00863 0.00004 0.00233 0.00183 0.00416 0.01280 D137 -0.00161 -0.00000 0.00018 -0.00009 0.00009 -0.00152 D138 -3.13193 0.00003 0.00149 0.00091 0.00240 -3.12953 D139 3.13721 -0.00002 -0.00088 -0.00081 -0.00169 3.13552 D140 0.00690 0.00001 0.00043 0.00019 0.00062 0.00752 D141 3.13611 -0.00002 -0.00121 -0.00086 -0.00207 3.13403 D142 -0.00346 -0.00002 -0.00130 -0.00084 -0.00214 -0.00560 D143 -0.00182 0.00000 0.00018 0.00009 0.00027 -0.00155 D144 -3.14140 -0.00000 0.00010 0.00011 0.00021 -3.14119 D145 -3.13512 0.00002 0.00086 0.00089 0.00175 -3.13337 D146 0.00545 0.00001 0.00106 0.00076 0.00181 0.00726 D147 -0.00733 -0.00001 -0.00074 -0.00033 -0.00108 -0.00841 D148 3.13324 -0.00002 -0.00055 -0.00047 -0.00101 3.13223 D149 0.00293 0.00001 0.00045 0.00021 0.00066 0.00359 D150 -3.14036 0.00001 0.00045 0.00010 0.00055 -3.13980 D151 -3.13765 0.00001 0.00026 0.00034 0.00060 -3.13705 D152 0.00225 0.00001 0.00025 0.00024 0.00049 0.00274 D153 0.00190 0.00001 0.00014 0.00006 0.00020 0.00210 D154 3.14117 0.00000 0.00001 -0.00003 -0.00001 3.14116 D155 -3.13800 0.00000 0.00015 0.00016 0.00031 -3.13769 D156 0.00128 0.00000 0.00002 0.00008 0.00010 0.00137 D157 -0.00242 -0.00001 -0.00046 -0.00021 -0.00067 -0.00310 D158 3.13714 -0.00001 -0.00038 -0.00023 -0.00061 3.13654 D159 3.14149 -0.00001 -0.00034 -0.00012 -0.00046 3.14103 D160 -0.00212 -0.00000 -0.00025 -0.00014 -0.00039 -0.00252 D161 -0.05691 0.00029 0.01487 0.00626 0.02113 -0.03579 D162 3.03855 0.00010 0.01162 0.00515 0.01676 3.05532 D163 -3.06187 0.00034 0.00518 0.00164 0.00682 -3.05505 D164 0.03359 0.00015 0.00192 0.00054 0.00246 0.03605 D165 -3.04158 -0.00029 -0.01117 -0.00512 -0.01630 -3.05788 D166 0.12296 -0.00014 -0.01436 -0.00574 -0.02010 0.10286 D167 -0.03668 -0.00014 -0.00169 -0.00056 -0.00226 -0.03894 D168 3.12785 0.00001 -0.00488 -0.00118 -0.00606 3.12180 D169 3.11914 -0.00003 -0.00137 -0.00055 -0.00192 3.11722 D170 -0.02261 0.00011 0.00099 -0.00003 0.00095 -0.02166 D171 0.02892 0.00017 0.00227 0.00070 0.00297 0.03188 D172 -3.11283 0.00032 0.00463 0.00121 0.00584 -3.10699 D173 -3.13119 -0.00004 0.00087 0.00036 0.00123 -3.12996 D174 -0.01764 -0.00011 -0.00138 -0.00030 -0.00168 -0.01932 D175 -0.03155 -0.00019 -0.00215 -0.00067 -0.00282 -0.03437 D176 3.08199 -0.00026 -0.00440 -0.00132 -0.00572 3.07627 D177 -0.00732 -0.00004 -0.00074 -0.00024 -0.00098 -0.00830 D178 3.13666 0.00000 0.00014 0.00000 0.00014 3.13680 D179 3.13443 -0.00019 -0.00308 -0.00075 -0.00384 3.13059 D180 -0.00478 -0.00014 -0.00221 -0.00051 -0.00272 -0.00749 D181 -0.01175 -0.00008 -0.00091 -0.00024 -0.00115 -0.01291 D182 3.14015 0.00002 0.00031 0.00013 0.00044 3.14058 D183 3.12744 -0.00012 -0.00179 -0.00049 -0.00228 3.12516 D184 -0.00384 -0.00003 -0.00057 -0.00011 -0.00069 -0.00453 D185 0.00935 0.00006 0.00105 0.00028 0.00133 0.01068 D186 -3.12217 0.00012 0.00166 0.00055 0.00221 -3.11996 D187 3.14061 -0.00004 -0.00018 -0.00010 -0.00027 3.14034 D188 0.00909 0.00002 0.00044 0.00018 0.00061 0.00970 D189 0.01164 0.00008 0.00043 0.00016 0.00059 0.01222 D190 -3.09309 0.00015 0.00342 0.00103 0.00444 -3.08865 D191 -3.14001 0.00002 -0.00018 -0.00011 -0.00030 -3.14031 D192 0.03845 0.00009 0.00280 0.00076 0.00356 0.04201 D193 -0.00484 0.00002 0.00033 -0.00005 0.00029 -0.00455 D194 -3.14142 0.00003 0.00246 0.00044 0.00291 -3.13852 D195 3.10319 -0.00004 -0.00239 -0.00084 -0.00323 3.09996 D196 -0.03340 -0.00003 -0.00026 -0.00035 -0.00061 -0.03401 D197 0.02551 0.00008 0.00082 0.00037 0.00119 0.02670 D198 -3.13687 -0.00007 0.00371 0.00093 0.00463 -3.13223 D199 -3.12028 0.00007 -0.00096 -0.00004 -0.00100 -3.12128 D200 0.00053 -0.00008 0.00193 0.00052 0.00244 0.00297 D201 3.13094 0.00002 -0.00303 -0.00064 -0.00366 3.12727 D202 -0.00948 0.00002 -0.00213 -0.00040 -0.00253 -0.01201 D203 -0.00515 0.00003 -0.00069 -0.00010 -0.00079 -0.00594 D204 3.13762 0.00003 0.00021 0.00014 0.00035 3.13797 D205 3.12121 -0.00010 0.00178 0.00014 0.00193 3.12313 D206 -0.01933 -0.00007 0.00131 0.00014 0.00144 -0.01789 D207 0.00514 0.00007 -0.00176 -0.00054 -0.00230 0.00285 D208 -3.13539 0.00010 -0.00223 -0.00055 -0.00278 -3.13817 D209 -0.00629 -0.00003 0.00040 0.00016 0.00057 -0.00572 D210 3.13613 -0.00000 0.00027 0.00031 0.00058 3.13671 D211 3.13426 -0.00005 0.00088 0.00017 0.00104 3.13530 D212 -0.00650 -0.00002 0.00074 0.00031 0.00106 -0.00544 D213 0.00177 -0.00002 0.00079 0.00024 0.00103 0.00280 D214 -3.13928 0.00000 -0.00003 0.00005 0.00002 -3.13926 D215 -3.14065 -0.00004 0.00092 0.00010 0.00101 -3.13964 D216 0.00148 -0.00002 0.00010 -0.00010 0.00000 0.00148 D217 0.00406 0.00002 -0.00063 -0.00027 -0.00090 0.00316 D218 -3.13871 0.00001 -0.00153 -0.00051 -0.00204 -3.14075 D219 -3.13807 -0.00001 0.00019 -0.00008 0.00012 -3.13796 D220 0.00234 -0.00001 -0.00071 -0.00032 -0.00102 0.00132 D221 0.04113 0.00006 -0.00192 -0.00050 -0.00242 0.03872 D222 3.14069 0.00008 -0.00003 0.00015 0.00013 3.14081 D223 -3.09978 -0.00002 -0.00236 -0.00093 -0.00329 -3.10307 D224 -0.00023 0.00001 -0.00047 -0.00027 -0.00075 -0.00097 D225 -3.14137 -0.00007 -0.00091 -0.00021 -0.00112 3.14069 D226 0.04205 -0.00009 -0.00268 -0.00078 -0.00346 0.03859 D227 -0.00046 0.00000 -0.00046 0.00021 -0.00025 -0.00071 D228 -3.10022 -0.00001 -0.00224 -0.00035 -0.00259 -3.10281 D229 3.11736 0.00003 0.00051 0.00042 0.00093 3.11829 D230 -0.01342 0.00008 -0.00172 0.00023 -0.00150 -0.01491 D231 0.02237 0.00000 -0.00157 -0.00030 -0.00186 0.02050 D232 -3.10840 0.00005 -0.00380 -0.00049 -0.00429 -3.11270 D233 -3.12485 -0.00004 0.00012 -0.00034 -0.00022 -3.12506 D234 0.00080 -0.00001 0.00120 0.00023 0.00142 0.00222 D235 -0.02117 -0.00001 0.00181 0.00025 0.00206 -0.01912 D236 3.10447 0.00002 0.00288 0.00081 0.00369 3.10817 D237 -0.00782 0.00000 0.00020 0.00009 0.00029 -0.00753 D238 3.13777 0.00000 -0.00035 0.00002 -0.00033 3.13744 D239 3.12307 -0.00005 0.00240 0.00029 0.00269 3.12576 D240 -0.01451 -0.00005 0.00185 0.00021 0.00206 -0.01245 D241 -0.00812 -0.00001 0.00095 0.00017 0.00112 -0.00700 D242 -3.14121 -0.00002 -0.00019 -0.00017 -0.00036 -3.14157 D243 3.12945 -0.00001 0.00150 0.00025 0.00175 3.13120 D244 -0.00364 -0.00002 0.00037 -0.00010 0.00027 -0.00337 D245 0.00954 0.00000 -0.00071 -0.00022 -0.00094 0.00860 D246 -3.12710 0.00000 -0.00107 -0.00018 -0.00125 -3.12835 D247 -3.14058 0.00001 0.00043 0.00012 0.00055 -3.14003 D248 0.00596 0.00001 0.00007 0.00016 0.00023 0.00620 D249 0.00473 0.00000 -0.00063 0.00002 -0.00061 0.00411 D250 -3.11599 -0.00003 -0.00203 -0.00072 -0.00275 -3.11874 D251 3.14138 0.00000 -0.00028 -0.00002 -0.00030 3.14108 D252 0.02066 -0.00003 -0.00167 -0.00076 -0.00244 0.01823 D253 -0.00106 0.00002 -0.00146 -0.00010 -0.00155 -0.00262 D254 3.12178 0.00003 -0.00028 0.00035 0.00007 3.12185 D255 3.12156 0.00005 -0.00019 0.00058 0.00039 3.12195 D256 -0.03878 0.00005 0.00098 0.00103 0.00201 -0.03677 D257 0.00094 -0.00001 0.00119 -0.00007 0.00112 0.00206 D258 3.10482 -0.00001 0.00276 0.00043 0.00319 3.10801 D259 -3.12488 -0.00002 0.00019 -0.00045 -0.00026 -3.12514 D260 -0.02101 -0.00002 0.00176 0.00006 0.00182 -0.01919 D261 -3.11627 -0.00000 -0.00193 -0.00040 -0.00233 -3.11860 D262 0.02044 -0.00001 -0.00159 -0.00054 -0.00213 0.01831 D263 0.00468 0.00000 -0.00063 0.00009 -0.00054 0.00414 D264 3.14139 -0.00000 -0.00029 -0.00005 -0.00034 3.14105 D265 3.11740 0.00003 0.00045 0.00050 0.00096 3.11836 D266 -0.01298 0.00001 -0.00207 0.00016 -0.00191 -0.01489 D267 0.02218 0.00002 -0.00149 -0.00012 -0.00161 0.02057 D268 -3.10820 -0.00000 -0.00402 -0.00046 -0.00448 -3.11268 D269 -0.00772 -0.00001 0.00014 0.00004 0.00017 -0.00755 D270 3.13792 -0.00002 -0.00044 -0.00007 -0.00051 3.13741 D271 3.12279 0.00001 0.00263 0.00038 0.00301 3.12580 D272 -0.01476 0.00001 0.00205 0.00027 0.00232 -0.01243 D273 -0.00811 -0.00000 0.00098 0.00011 0.00109 -0.00703 D274 -3.14122 -0.00001 -0.00018 -0.00015 -0.00033 -3.14155 D275 3.12942 0.00001 0.00156 0.00021 0.00177 3.13119 D276 -0.00369 -0.00001 0.00040 -0.00005 0.00035 -0.00334 D277 0.00951 0.00000 -0.00071 -0.00017 -0.00088 0.00863 D278 -3.12720 0.00001 -0.00105 -0.00003 -0.00108 -3.12828 D279 -3.14060 0.00002 0.00045 0.00009 0.00054 -3.14006 D280 0.00589 0.00002 0.00011 0.00023 0.00034 0.00623 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.165654 0.001800 NO RMS Displacement 0.028835 0.001200 NO Predicted change in Energy=-5.543854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664771 0.000331 0.000310 2 6 0 -0.050280 1.199373 -0.207469 3 6 0 -1.457870 1.179555 -0.229522 4 6 0 -2.169929 -0.000463 0.000427 5 6 0 -1.457197 -1.180048 0.230522 6 6 0 -0.049585 -1.199070 0.208338 7 7 0 0.610618 -2.424328 0.438067 8 6 0 0.552307 -3.559400 -0.391708 9 6 0 -0.044506 -3.716061 -1.638960 10 6 0 0.067693 -4.955571 -2.257755 11 6 0 0.762653 -6.012416 -1.654182 12 6 0 1.358869 -5.847921 -0.411286 13 6 0 1.253220 -4.613472 0.232595 14 6 0 1.727341 -4.115470 1.505578 15 6 0 1.303711 -2.773085 1.609555 16 6 0 1.531211 -2.019206 2.754851 17 6 0 2.230790 -2.620229 3.794873 18 6 0 2.683561 -3.943103 3.699533 19 6 0 2.430320 -4.698051 2.561876 20 1 0 2.763836 -5.727234 2.497710 21 1 0 3.226959 -4.382487 4.527529 22 1 0 2.425398 -2.052594 4.697190 23 1 0 1.175930 -1.001480 2.838487 24 1 0 1.897006 -6.664958 0.055006 25 1 0 0.833315 -6.965573 -2.164422 26 1 0 -0.392633 -5.103582 -3.227553 27 1 0 -0.579135 -2.906440 -2.118751 28 6 0 -2.182054 -2.366677 0.565430 29 7 0 -2.774710 -3.309603 0.857798 30 7 0 -3.580940 -0.000918 0.000190 31 6 0 -4.399004 0.414586 1.059511 32 6 0 -4.038235 0.891080 2.315597 33 6 0 -5.063328 1.228284 3.192091 34 6 0 -6.410028 1.089962 2.827511 35 6 0 -6.760303 0.606828 1.573479 36 6 0 -5.749373 0.262122 0.673870 37 6 0 -5.748911 -0.265230 -0.674491 38 6 0 -4.398279 -0.416893 -1.059514 39 6 0 -4.036656 -0.893126 -2.315458 40 6 0 -5.061146 -1.230906 -3.192433 41 6 0 -6.408093 -1.093397 -2.828462 42 6 0 -6.759226 -0.610509 -1.574575 43 1 0 -7.801628 -0.501258 -1.298673 44 1 0 -7.182025 -1.365465 -3.536178 45 1 0 -4.810283 -1.606389 -4.177544 46 1 0 -2.998462 -0.997818 -2.604393 47 1 0 -7.802512 0.496961 1.297096 48 1 0 -7.184445 1.361602 3.534861 49 1 0 -4.813140 1.603959 4.177299 50 1 0 -3.000234 0.996413 2.604994 51 6 0 -2.183357 2.365856 -0.564227 52 7 0 -2.776489 3.308580 -0.856280 53 7 0 0.609032 2.425119 -0.437165 54 6 0 1.301442 2.774569 -1.608813 55 6 0 1.528724 2.021104 -2.754394 56 6 0 2.227695 2.622661 -3.794516 57 6 0 2.680036 3.945672 -3.698953 58 6 0 2.426892 4.700238 -2.561015 59 6 0 1.724507 4.117107 -1.504625 60 6 0 1.250421 4.614587 -0.231422 61 6 0 0.550115 3.560034 0.392761 62 6 0 -0.046755 3.716166 1.640047 63 6 0 0.064869 4.955614 2.259070 64 6 0 0.759322 6.012902 1.655681 65 6 0 1.355528 5.848953 0.412705 66 1 0 1.893192 6.666362 -0.053480 67 1 0 0.829540 6.965997 2.166096 68 1 0 -0.395493 5.103224 3.228911 69 1 0 -0.581016 2.906197 2.119664 70 1 0 2.759986 5.729550 -2.496723 71 1 0 3.222960 4.385491 -4.527031 72 1 0 2.422124 2.055370 -4.697088 73 1 0 1.173567 1.003354 -2.838131 74 7 0 2.078443 0.000450 -0.000300 75 6 0 2.904409 -0.626249 -0.950667 76 6 0 2.559324 -1.333371 -2.097560 77 6 0 3.588034 -1.832870 -2.887277 78 6 0 4.932677 -1.626917 -2.550378 79 6 0 5.272024 -0.905588 -1.414051 80 6 0 4.253751 -0.396673 -0.605339 81 6 0 4.254402 0.397345 0.602548 82 6 0 2.905426 0.626956 0.949318 83 6 0 2.561614 1.333928 2.096675 84 6 0 3.591185 1.833305 2.885345 85 6 0 4.935461 1.627367 2.546979 86 6 0 5.273566 0.906142 1.410218 87 1 0 6.312823 0.735683 1.154095 88 1 0 5.714854 2.029827 3.183033 89 1 0 3.344939 2.390481 3.781644 90 1 0 1.529596 1.488522 2.378534 91 1 0 6.311561 -0.735183 -1.159032 92 1 0 5.711377 -2.029485 -3.187212 93 1 0 3.340815 -2.390137 -3.783252 94 1 0 1.526994 -1.487948 -2.378305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531530 0.0437590 0.0332291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.7407309389 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.7226251882 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.66D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000087 -0.000569 0.000432 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161626800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 4169 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-14 for 5663 5637. Error on total polarization charges = 0.09876 SCF Done: E(RB3LYP) = -2482.49739920 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066674 -0.000004765 0.000010102 2 6 -0.000079764 0.000015524 -0.000087251 3 6 -0.000057902 0.000087876 0.000018399 4 6 0.000012296 0.000000499 0.000002191 5 6 -0.000066118 -0.000103033 -0.000016237 6 6 -0.000072169 -0.000010431 0.000077620 7 7 0.000102211 0.000011714 -0.000186512 8 6 0.000017578 0.000012666 0.000008478 9 6 0.000009489 0.000016787 -0.000006963 10 6 0.000014336 -0.000001554 -0.000002018 11 6 -0.000003864 0.000002253 0.000001620 12 6 -0.000009896 0.000004910 0.000019076 13 6 -0.000022050 -0.000018981 -0.000020661 14 6 0.000001014 0.000031667 0.000006314 15 6 -0.000012587 0.000009104 0.000027581 16 6 0.000055126 -0.000012130 0.000071298 17 6 -0.000016997 -0.000039841 0.000003332 18 6 -0.000010987 0.000007360 -0.000016803 19 6 -0.000002720 -0.000014427 0.000017916 20 1 0.000007657 -0.000003292 0.000012624 21 1 0.000003402 0.000002090 0.000001487 22 1 0.000004623 0.000009419 0.000002746 23 1 -0.000038651 -0.000004648 0.000008105 24 1 0.000009253 -0.000006608 0.000002566 25 1 -0.000003065 0.000001839 0.000003137 26 1 -0.000008741 0.000003909 0.000007497 27 1 0.000003650 -0.000021964 0.000006060 28 6 0.000007538 0.000073800 0.000001708 29 7 0.000003354 -0.000046184 -0.000004766 30 7 0.000012012 -0.000000629 -0.000000919 31 6 0.000017282 0.000013123 -0.000000474 32 6 -0.000004927 -0.000006785 0.000004345 33 6 0.000001070 -0.000009830 -0.000001269 34 6 0.000002417 -0.000001464 0.000001424 35 6 -0.000001182 -0.000014065 -0.000012697 36 6 -0.000007848 0.000003985 0.000013949 37 6 -0.000008599 -0.000004549 -0.000014214 38 6 0.000017023 -0.000011485 0.000001887 39 6 -0.000005846 0.000010145 -0.000007375 40 6 0.000001167 0.000009609 0.000001066 41 6 0.000002972 0.000001867 -0.000001507 42 6 -0.000001387 0.000014337 0.000012378 43 1 0.000000050 -0.000001142 -0.000001773 44 1 -0.000000237 0.000000412 -0.000001201 45 1 -0.000001493 0.000000707 -0.000000099 46 1 0.000004996 0.000010005 0.000001475 47 1 -0.000000004 0.000001191 0.000001253 48 1 -0.000000182 -0.000000689 0.000000887 49 1 -0.000001400 -0.000000663 -0.000000249 50 1 0.000005476 -0.000009332 -0.000003186 51 6 0.000014153 -0.000074533 -0.000005958 52 7 0.000004284 0.000042366 0.000008527 53 7 0.000101034 -0.000018230 0.000191198 54 6 -0.000028593 -0.000012897 -0.000035512 55 6 0.000050439 0.000011654 -0.000067935 56 6 -0.000016794 0.000039840 -0.000002079 57 6 -0.000009966 -0.000008825 0.000017071 58 6 -0.000000798 0.000014471 -0.000017007 59 6 0.000002647 -0.000028622 -0.000005015 60 6 -0.000020793 0.000020424 0.000022664 61 6 -0.000003573 -0.000023805 -0.000028806 62 6 0.000000252 -0.000019096 0.000004614 63 6 0.000010423 0.000003140 -0.000000813 64 6 -0.000000208 -0.000001892 -0.000001222 65 6 -0.000005801 -0.000004642 -0.000017803 66 1 0.000008530 0.000006427 -0.000003060 67 1 -0.000003528 -0.000002472 -0.000003839 68 1 -0.000007585 -0.000002925 -0.000006835 69 1 -0.000001087 0.000020355 -0.000011018 70 1 0.000006936 0.000002993 -0.000012108 71 1 0.000003052 -0.000002268 -0.000001705 72 1 0.000004531 -0.000008787 -0.000002129 73 1 -0.000045748 -0.000007749 -0.000006394 74 7 0.000034732 0.000011517 -0.000012118 75 6 0.000004193 0.000022470 0.000035514 76 6 -0.000015582 0.000001372 -0.000030240 77 6 -0.000015104 -0.000000252 -0.000001867 78 6 0.000003645 0.000007674 0.000014137 79 6 -0.000003364 -0.000043393 -0.000025275 80 6 0.000003095 0.000023840 0.000026422 81 6 0.000003083 -0.000026720 -0.000028655 82 6 0.000004636 -0.000013533 -0.000020163 83 6 -0.000007870 0.000022775 0.000044412 84 6 -0.000016409 0.000004130 0.000003187 85 6 0.000003296 -0.000009032 -0.000016272 86 6 -0.000005513 0.000040058 0.000025876 87 1 0.000002771 -0.000014669 0.000004926 88 1 -0.000001292 0.000003441 0.000005123 89 1 0.000009578 -0.000004835 0.000001168 90 1 -0.000005519 -0.000022726 -0.000023809 91 1 0.000002820 0.000015453 -0.000003443 92 1 -0.000001228 -0.000003064 -0.000004523 93 1 0.000009193 0.000003448 -0.000001844 94 1 -0.000015019 0.000028812 0.000030262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191198 RMS 0.000028391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118331 RMS 0.000018153 Search for a local minimum. Step number 17 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.77D-05 DEPred=-5.54D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4090D-02 2.5619D-01 Trust test= 8.61D-01 RLast= 8.54D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00536 0.00761 0.01127 0.01546 0.01588 Eigenvalues --- 0.01632 0.01635 0.01709 0.01747 0.01753 Eigenvalues --- 0.01762 0.01762 0.01769 0.01805 0.01820 Eigenvalues --- 0.01839 0.01884 0.01891 0.01895 0.01896 Eigenvalues --- 0.01899 0.01921 0.01930 0.01933 0.01938 Eigenvalues --- 0.01947 0.01955 0.01969 0.01976 0.01979 Eigenvalues --- 0.01982 0.01984 0.02009 0.02052 0.02075 Eigenvalues --- 0.02094 0.02103 0.02112 0.02122 0.02122 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02142 Eigenvalues --- 0.02146 0.02152 0.02153 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02161 0.02162 0.02163 0.02165 Eigenvalues --- 0.02171 0.02185 0.02194 0.02194 0.02194 Eigenvalues --- 0.02194 0.02196 0.02198 0.02199 0.02203 Eigenvalues --- 0.02206 0.02207 0.02208 0.02208 0.02211 Eigenvalues --- 0.02211 0.02212 0.02214 0.02217 0.02218 Eigenvalues --- 0.02221 0.02228 0.02250 0.02355 0.02445 Eigenvalues --- 0.02593 0.03473 0.04998 0.05000 0.05012 Eigenvalues --- 0.05734 0.06092 0.09944 0.15919 0.15944 Eigenvalues --- 0.15991 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16010 0.16031 0.16070 0.16133 0.16288 Eigenvalues --- 0.21927 0.21993 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22004 0.22543 0.22594 Eigenvalues --- 0.22596 0.22597 0.22598 0.22612 0.22619 Eigenvalues --- 0.22692 0.23419 0.23948 0.24103 0.24459 Eigenvalues --- 0.24486 0.24494 0.24524 0.24549 0.24720 Eigenvalues --- 0.24792 0.24841 0.24934 0.24958 0.24966 Eigenvalues --- 0.24977 0.24982 0.24988 0.24993 0.24996 Eigenvalues --- 0.24997 0.25000 0.25002 0.25011 0.25080 Eigenvalues --- 0.25702 0.26033 0.27756 0.30194 0.33460 Eigenvalues --- 0.35458 0.35564 0.35565 0.35572 0.35572 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35702 0.35756 0.35770 0.35833 0.35908 Eigenvalues --- 0.35926 0.36019 0.36446 0.36521 0.36568 Eigenvalues --- 0.36577 0.36598 0.37073 0.37690 0.38253 Eigenvalues --- 0.40053 0.40321 0.40465 0.40596 0.40811 Eigenvalues --- 0.40887 0.41246 0.41662 0.42111 0.42661 Eigenvalues --- 0.42730 0.42740 0.42806 0.42819 0.42856 Eigenvalues --- 0.42904 0.42982 0.43022 0.43196 0.43395 Eigenvalues --- 0.43628 0.43714 0.43738 0.43841 0.43885 Eigenvalues --- 0.43908 0.44081 0.44417 0.44545 0.44625 Eigenvalues --- 0.44640 0.44655 0.44696 0.44919 0.44942 Eigenvalues --- 0.45069 0.45415 0.45672 0.46188 0.46301 Eigenvalues --- 0.46303 0.46306 0.46308 0.46339 0.46392 Eigenvalues --- 0.46422 0.46832 0.46993 0.46998 0.47024 Eigenvalues --- 0.47039 0.47040 0.47079 0.47080 0.47106 Eigenvalues --- 0.47400 0.47402 0.47430 0.47436 0.47460 Eigenvalues --- 0.47488 0.47514 0.49639 0.53570 1.29565 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.13728730D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54150 0.03737 0.23353 -2.00000 2.39482 RFO-DIIS coefs: -0.20722 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00829016 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 -0.00003 -0.00018 0.00000 -0.00018 2.66706 R2 2.66722 0.00004 -0.00016 -0.00001 -0.00017 2.66705 R3 2.67145 0.00001 -0.00027 -0.00002 -0.00029 2.67116 R4 2.66055 -0.00002 -0.00019 0.00000 -0.00019 2.66036 R5 2.66572 -0.00004 0.00012 -0.00010 0.00002 2.66574 R6 2.64045 0.00004 0.00008 0.00001 0.00009 2.64054 R7 2.70282 -0.00002 -0.00001 -0.00000 -0.00001 2.70281 R8 2.64045 0.00005 0.00008 0.00001 0.00009 2.64054 R9 2.66642 0.00003 -0.00002 -0.00001 -0.00003 2.66640 R10 2.66057 -0.00003 -0.00021 0.00002 -0.00019 2.66038 R11 2.70282 -0.00002 -0.00001 -0.00000 -0.00001 2.70281 R12 2.66572 -0.00003 0.00013 -0.00012 0.00001 2.66573 R13 2.65929 0.00001 -0.00023 0.00000 -0.00023 2.65906 R14 2.65531 -0.00006 -0.00040 -0.00016 -0.00057 2.65475 R15 2.62962 0.00001 -0.00002 -0.00000 -0.00002 2.62959 R16 2.66719 0.00001 0.00019 0.00002 0.00021 2.66740 R17 2.62657 0.00000 0.00003 -0.00001 0.00002 2.62659 R18 2.04537 -0.00001 -0.00005 0.00002 -0.00003 2.04534 R19 2.64844 -0.00000 0.00001 0.00001 0.00002 2.64847 R20 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R21 2.62347 -0.00001 -0.00000 0.00000 -0.00000 2.62347 R22 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R23 2.63860 0.00001 -0.00001 0.00001 -0.00000 2.63859 R24 2.04804 0.00000 0.00001 -0.00000 0.00001 2.04804 R25 2.73409 -0.00003 -0.00003 0.00004 0.00001 2.73410 R26 2.66731 -0.00001 -0.00001 -0.00004 -0.00006 2.66725 R27 2.63842 -0.00001 0.00001 -0.00001 0.00000 2.63842 R28 2.62651 -0.00007 -0.00008 -0.00012 -0.00021 2.62630 R29 2.62685 0.00002 0.00003 0.00001 0.00005 2.62689 R30 2.04316 -0.00002 -0.00006 0.00007 0.00001 2.04318 R31 2.64837 -0.00001 0.00001 0.00003 0.00004 2.64841 R32 2.04777 0.00000 0.00001 -0.00000 0.00001 2.04778 R33 2.62416 0.00001 0.00006 0.00003 0.00009 2.62425 R34 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04747 R35 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R36 2.17592 0.00004 0.00003 -0.00001 0.00001 2.17593 R37 2.64834 0.00001 0.00005 0.00000 0.00005 2.64839 R38 2.64835 -0.00000 0.00004 0.00001 0.00005 2.64840 R39 2.62866 -0.00001 -0.00002 0.00000 -0.00002 2.62864 R40 2.66944 -0.00001 -0.00002 -0.00001 -0.00003 2.66941 R41 2.62717 -0.00000 0.00000 0.00000 0.00000 2.62717 R42 2.04605 -0.00001 -0.00000 -0.00000 -0.00000 2.04605 R43 2.64943 -0.00000 -0.00000 0.00000 -0.00000 2.64943 R44 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R45 2.62441 -0.00001 -0.00001 -0.00000 -0.00001 2.62440 R46 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R47 2.63893 0.00000 0.00000 0.00000 0.00001 2.63893 R48 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R49 2.73598 -0.00001 -0.00003 0.00001 -0.00003 2.73596 R50 2.66944 -0.00001 -0.00002 -0.00001 -0.00003 2.66941 R51 2.63893 0.00000 0.00000 0.00001 0.00001 2.63894 R52 2.62867 -0.00001 -0.00002 0.00001 -0.00002 2.62865 R53 2.62717 -0.00000 0.00000 0.00000 0.00000 2.62717 R54 2.04605 -0.00001 -0.00000 -0.00000 -0.00000 2.04605 R55 2.64943 0.00000 -0.00000 0.00000 -0.00000 2.64943 R56 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R57 2.62441 -0.00000 -0.00001 -0.00000 -0.00001 2.62440 R58 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R60 2.17592 0.00004 0.00003 -0.00001 0.00001 2.17593 R61 2.65525 -0.00005 -0.00036 -0.00018 -0.00054 2.65471 R62 2.65927 0.00002 -0.00022 -0.00001 -0.00023 2.65904 R63 2.62646 -0.00006 -0.00006 -0.00013 -0.00019 2.62627 R64 2.66729 -0.00000 -0.00000 -0.00004 -0.00004 2.66725 R65 2.62685 0.00002 0.00003 0.00002 0.00005 2.62689 R66 2.04315 -0.00001 -0.00006 0.00005 -0.00001 2.04314 R67 2.64839 -0.00001 0.00000 0.00003 0.00003 2.64842 R68 2.04777 0.00000 0.00001 -0.00000 0.00001 2.04778 R69 2.62417 0.00001 0.00006 0.00003 0.00008 2.62426 R70 2.04747 -0.00000 -0.00000 -0.00000 -0.00001 2.04747 R71 2.63842 -0.00001 0.00001 -0.00001 0.00000 2.63842 R72 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R73 2.73409 -0.00002 -0.00004 0.00004 0.00000 2.73410 R74 2.66720 0.00001 0.00018 0.00002 0.00020 2.66740 R75 2.63859 0.00001 -0.00001 0.00001 -0.00000 2.63859 R76 2.62961 0.00001 -0.00002 -0.00001 -0.00003 2.62958 R77 2.62657 0.00000 0.00003 -0.00001 0.00002 2.62659 R78 2.04537 -0.00001 -0.00005 0.00001 -0.00003 2.04534 R79 2.64845 -0.00001 0.00001 0.00001 0.00002 2.64847 R80 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R81 2.62347 -0.00001 -0.00001 0.00000 -0.00000 2.62347 R82 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R83 2.04804 0.00000 0.00001 -0.00000 0.00001 2.04804 R84 2.65785 0.00004 -0.00027 0.00000 -0.00027 2.65758 R85 2.65786 0.00002 -0.00030 0.00001 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0.10286 -0.00002 -0.00585 -0.00023 -0.00608 0.09678 D167 -0.03894 0.00002 -0.00073 0.00024 -0.00049 -0.03943 D168 3.12180 0.00002 -0.00197 0.00026 -0.00171 3.12008 D169 3.11722 -0.00000 -0.00056 0.00004 -0.00052 3.11670 D170 -0.02166 -0.00002 0.00076 -0.00035 0.00041 -0.02125 D171 0.03188 -0.00001 0.00118 -0.00032 0.00086 0.03275 D172 -3.10699 -0.00003 0.00250 -0.00071 0.00179 -3.10520 D173 -3.12996 0.00001 0.00028 0.00005 0.00033 -3.12963 D174 -0.01932 0.00001 -0.00049 0.00012 -0.00037 -0.01969 D175 -0.03437 0.00001 -0.00116 0.00034 -0.00082 -0.03519 D176 3.07627 0.00002 -0.00192 0.00040 -0.00152 3.07475 D177 -0.00830 0.00000 -0.00037 0.00008 -0.00029 -0.00858 D178 3.13680 -0.00000 0.00007 -0.00001 0.00006 3.13687 D179 3.13059 0.00002 -0.00168 0.00047 -0.00121 3.12938 D180 -0.00749 0.00001 -0.00124 0.00038 -0.00086 -0.00835 D181 -0.01291 0.00001 -0.00048 0.00015 -0.00033 -0.01324 D182 3.14058 0.00000 0.00009 0.00002 0.00011 3.14070 D183 3.12516 0.00001 -0.00092 0.00024 -0.00068 3.12448 D184 -0.00453 0.00000 -0.00035 0.00011 -0.00024 -0.00477 D185 0.01068 -0.00000 0.00052 -0.00013 0.00038 0.01106 D186 -3.11996 -0.00001 0.00077 -0.00013 0.00064 -3.11932 D187 3.14034 0.00000 -0.00006 -0.00001 -0.00006 3.14028 D188 0.00970 -0.00000 0.00020 -0.00000 0.00019 0.00990 D189 0.01222 -0.00001 0.00027 -0.00010 0.00017 0.01239 D190 -3.08865 -0.00002 0.00129 -0.00019 0.00110 -3.08754 D191 -3.14031 -0.00000 0.00002 -0.00011 -0.00009 -3.14039 D192 0.04201 -0.00001 0.00104 -0.00019 0.00085 0.04285 D193 -0.00455 -0.00000 0.00004 0.00003 0.00007 -0.00448 D194 -3.13852 -0.00001 0.00100 -0.00021 0.00079 -3.13772 D195 3.09996 0.00001 -0.00089 0.00010 -0.00078 3.09918 D196 -0.03401 -0.00000 0.00007 -0.00013 -0.00006 -0.03407 D197 0.02670 -0.00001 0.00042 -0.00016 0.00025 0.02695 D198 -3.13223 -0.00001 0.00154 -0.00018 0.00136 -3.13087 D199 -3.12128 -0.00000 -0.00038 0.00003 -0.00035 -3.12163 D200 0.00297 -0.00000 0.00074 0.00002 0.00076 0.00373 D201 3.12727 0.00001 -0.00122 0.00024 -0.00099 3.12629 D202 -0.01201 0.00001 -0.00089 0.00025 -0.00063 -0.01264 D203 -0.00594 0.00000 -0.00017 -0.00002 -0.00019 -0.00613 D204 3.13797 0.00000 0.00016 -0.00001 0.00016 3.13812 D205 3.12313 0.00000 0.00063 -0.00002 0.00061 3.12374 D206 -0.01789 0.00000 0.00019 0.00003 0.00022 -0.01767 D207 0.00285 0.00000 -0.00075 0.00000 -0.00075 0.00210 D208 -3.13817 0.00000 -0.00119 0.00005 -0.00114 -3.13931 D209 -0.00572 0.00000 0.00021 -0.00001 0.00020 -0.00553 D210 3.13671 0.00000 0.00019 0.00003 0.00023 3.13694 D211 3.13530 0.00000 0.00064 -0.00006 0.00058 3.13589 D212 -0.00544 0.00000 0.00063 -0.00001 0.00061 -0.00483 D213 0.00280 -0.00000 0.00034 0.00000 0.00035 0.00315 D214 -3.13926 0.00000 0.00006 -0.00002 0.00004 -3.13922 D215 -3.13964 -0.00000 0.00036 -0.00004 0.00032 -3.13932 D216 0.00148 -0.00000 0.00007 -0.00006 0.00001 0.00149 D217 0.00316 -0.00000 -0.00036 0.00001 -0.00034 0.00282 D218 -3.14075 -0.00000 -0.00069 -0.00000 -0.00069 -3.14145 D219 -3.13796 -0.00000 -0.00007 0.00003 -0.00004 -3.13799 D220 0.00132 -0.00000 -0.00040 0.00002 -0.00039 0.00093 D221 0.03872 0.00000 -0.00086 0.00011 -0.00075 0.03797 D222 3.14081 0.00001 -0.00004 0.00005 0.00001 3.14082 D223 -3.10307 0.00002 -0.00071 -0.00007 -0.00077 -3.10384 D224 -0.00097 0.00002 0.00011 -0.00012 -0.00001 -0.00098 D225 3.14069 0.00001 -0.00010 -0.00007 -0.00017 3.14053 D226 0.03859 0.00000 -0.00092 -0.00000 -0.00092 0.03767 D227 -0.00071 -0.00001 -0.00024 0.00010 -0.00014 -0.00085 D228 -3.10281 -0.00001 -0.00107 0.00017 -0.00090 -3.10370 D229 3.11829 0.00001 0.00042 0.00008 0.00050 3.11879 D230 -0.01491 0.00002 -0.00052 0.00025 -0.00027 -0.01519 D231 0.02050 0.00001 -0.00048 0.00014 -0.00034 0.02016 D232 -3.11270 0.00002 -0.00142 0.00031 -0.00111 -3.11381 D233 -3.12506 -0.00002 -0.00028 -0.00008 -0.00036 -3.12542 D234 0.00222 -0.00002 0.00006 0.00009 0.00016 0.00238 D235 -0.01912 -0.00002 0.00045 -0.00013 0.00032 -0.01879 D236 3.10817 -0.00002 0.00079 0.00004 0.00084 3.10900 D237 -0.00753 -0.00000 0.00009 -0.00004 0.00005 -0.00748 D238 3.13744 -0.00000 -0.00009 -0.00004 -0.00013 3.13731 D239 3.12576 -0.00001 0.00102 -0.00021 0.00081 3.12657 D240 -0.01245 -0.00001 0.00084 -0.00020 0.00064 -0.01181 D241 -0.00700 -0.00001 0.00034 -0.00008 0.00027 -0.00673 D242 -3.14157 -0.00000 0.00000 -0.00013 -0.00013 3.14149 D243 3.13120 -0.00001 0.00052 -0.00008 0.00044 3.13164 D244 -0.00337 -0.00000 0.00018 -0.00013 0.00005 -0.00332 D245 0.00860 0.00000 -0.00038 0.00009 -0.00029 0.00832 D246 -3.12835 0.00001 -0.00023 0.00000 -0.00023 -3.12858 D247 -3.14003 -0.00000 -0.00003 0.00014 0.00011 -3.13992 D248 0.00620 0.00001 0.00011 0.00005 0.00017 0.00636 D249 0.00411 0.00001 -0.00001 0.00001 -0.00000 0.00411 D250 -3.11874 0.00001 -0.00046 -0.00022 -0.00067 -3.11941 D251 3.14108 -0.00000 -0.00016 0.00010 -0.00006 3.14102 D252 0.01823 0.00000 -0.00060 -0.00013 -0.00073 0.01750 D253 -0.00262 0.00002 -0.00021 -0.00003 -0.00024 -0.00286 D254 3.12185 0.00002 0.00032 0.00008 0.00040 3.12224 D255 3.12195 0.00001 0.00019 0.00017 0.00037 3.12231 D256 -0.03677 0.00002 0.00073 0.00028 0.00101 -0.03577 D257 0.00206 -0.00001 0.00028 -0.00004 0.00024 0.00230 D258 3.10801 -0.00000 0.00101 -0.00011 0.00091 3.10892 D259 -3.12514 -0.00001 -0.00017 -0.00013 -0.00030 -3.12544 D260 -0.01919 -0.00001 0.00056 -0.00019 0.00037 -0.01882 D261 -3.11860 -0.00000 -0.00064 -0.00008 -0.00073 -3.11933 D262 0.01831 -0.00001 -0.00072 -0.00004 -0.00077 0.01754 D263 0.00414 0.00000 -0.00006 0.00003 -0.00002 0.00412 D264 3.14105 0.00000 -0.00014 0.00007 -0.00006 3.14099 D265 3.11836 0.00001 0.00033 0.00013 0.00046 3.11882 D266 -0.01489 0.00002 -0.00061 0.00024 -0.00037 -0.01526 D267 0.02057 0.00000 -0.00058 0.00020 -0.00037 0.02019 D268 -3.11268 0.00001 -0.00152 0.00032 -0.00120 -3.11388 D269 -0.00755 -0.00000 0.00010 -0.00006 0.00005 -0.00750 D270 3.13741 0.00000 -0.00006 -0.00007 -0.00013 3.13728 D271 3.12580 -0.00001 0.00103 -0.00017 0.00086 3.12666 D272 -0.01243 -0.00001 0.00087 -0.00018 0.00069 -0.01175 D273 -0.00703 -0.00000 0.00040 -0.00010 0.00030 -0.00673 D274 -3.14155 -0.00000 -0.00001 -0.00011 -0.00013 3.14151 D275 3.13119 -0.00000 0.00056 -0.00009 0.00047 3.13166 D276 -0.00334 -0.00001 0.00016 -0.00011 0.00005 -0.00329 D277 0.00863 -0.00000 -0.00041 0.00011 -0.00030 0.00832 D278 -3.12828 0.00000 -0.00033 0.00007 -0.00026 -3.12854 D279 -3.14006 0.00000 -0.00000 0.00013 0.00012 -3.13994 D280 0.00623 0.00001 0.00008 0.00009 0.00016 0.00639 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.046989 0.001800 NO RMS Displacement 0.008299 0.001200 NO Predicted change in Energy=-5.793135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663514 0.000043 -0.000322 2 6 0 -0.051368 1.199220 -0.207256 3 6 0 -1.458878 1.180006 -0.228560 4 6 0 -2.171368 -0.000002 0.000393 5 6 0 -1.458733 -1.179941 0.229256 6 6 0 -0.051222 -1.199107 0.207221 7 7 0 0.608206 -2.424566 0.438136 8 6 0 0.556156 -3.558056 -0.394009 9 6 0 -0.038064 -3.714890 -1.642462 10 6 0 0.079971 -4.952947 -2.263103 11 6 0 0.777848 -6.008183 -1.660051 12 6 0 1.370834 -5.843720 -0.415607 13 6 0 1.259377 -4.610793 0.230203 14 6 0 1.728008 -4.113525 1.505508 15 6 0 1.298832 -2.773038 1.610807 16 6 0 1.518514 -2.020706 2.758510 17 6 0 2.216871 -2.621018 3.799798 18 6 0 2.675656 -3.941751 3.703235 19 6 0 2.429539 -4.695450 2.563133 20 1 0 2.767218 -5.723223 2.498132 21 1 0 3.217810 -4.380591 4.532332 22 1 0 2.405466 -2.054587 4.704154 23 1 0 1.157579 -1.005043 2.843086 24 1 0 1.910627 -6.659756 0.050531 25 1 0 0.853078 -6.960198 -2.171767 26 1 0 -0.378018 -5.101096 -3.233986 27 1 0 -0.575395 -2.906714 -2.121630 28 6 0 -2.183445 -2.367119 0.562513 29 7 0 -2.775398 -3.311032 0.853139 30 7 0 -3.582364 -0.000086 0.000420 31 6 0 -4.400145 0.414994 1.060164 32 6 0 -4.039009 0.890468 2.316522 33 6 0 -5.063855 1.227315 3.193444 34 6 0 -6.410658 1.089572 2.829028 35 6 0 -6.761283 0.607349 1.574749 36 6 0 -5.750605 0.263118 0.674670 37 6 0 -5.750541 -0.263391 -0.674007 38 6 0 -4.400045 -0.415205 -1.059390 39 6 0 -4.038787 -0.890621 -2.315739 40 6 0 -5.063543 -1.227487 -3.192757 41 6 0 -6.410382 -1.089816 -2.828446 42 6 0 -6.761131 -0.607643 -1.574181 43 1 0 -7.803444 -0.498250 -1.298002 44 1 0 -7.184531 -1.361194 -3.536188 45 1 0 -4.812961 -1.602403 -4.178155 46 1 0 -3.000684 -0.995363 -2.604975 47 1 0 -7.803568 0.497912 1.298480 48 1 0 -7.184878 1.360944 3.536695 49 1 0 -4.813372 1.602283 4.178847 50 1 0 -3.000934 0.995279 2.605832 51 6 0 -2.183746 2.367240 -0.561277 52 7 0 -2.775768 3.311214 -0.851568 53 7 0 0.607742 2.424895 -0.437967 54 6 0 1.296740 2.774527 -1.611228 55 6 0 1.514364 2.023491 -2.760152 56 6 0 2.211497 2.624717 -3.801733 57 6 0 2.671026 3.945125 -3.704243 58 6 0 2.426771 4.697624 -2.562945 59 6 0 1.726466 4.114766 -1.505021 60 6 0 1.259515 4.610804 -0.228622 61 6 0 0.556752 3.557591 0.395299 62 6 0 -0.036043 3.713256 1.644569 63 6 0 0.082971 4.950644 2.266357 64 6 0 0.780452 6.006331 1.663632 65 6 0 1.372005 5.843027 0.418352 66 1 0 1.911448 6.659428 -0.047552 67 1 0 0.856474 6.957799 2.176247 68 1 0 -0.373896 5.097896 3.237905 69 1 0 -0.573032 2.904697 2.123477 70 1 0 2.764877 5.725214 -2.497271 71 1 0 3.212176 4.384715 -4.533599 72 1 0 2.398466 2.059308 -4.707065 73 1 0 1.152542 1.008227 -2.845462 74 7 0 2.077034 -0.000098 -0.000835 75 6 0 2.902814 -0.622396 -0.954037 76 6 0 2.557425 -1.324639 -2.103786 77 6 0 3.586062 -1.820943 -2.895622 78 6 0 4.930768 -1.616600 -2.557900 79 6 0 5.270336 -0.900386 -1.418387 80 6 0 4.252184 -0.394698 -0.607489 81 6 0 4.252803 0.393422 0.604305 82 6 0 2.903784 0.621734 0.951831 83 6 0 2.559557 1.324045 2.101876 84 6 0 3.588992 1.819829 2.892999 85 6 0 4.933362 1.614888 2.554299 86 6 0 5.271780 0.898586 1.414498 87 1 0 6.311077 0.729066 1.157911 88 1 0 5.712614 2.014578 3.192268 89 1 0 3.342545 2.373495 3.791417 90 1 0 1.527400 1.478379 2.383415 91 1 0 6.309897 -0.731362 -1.162539 92 1 0 5.709378 -2.016700 -3.196397 93 1 0 3.338716 -2.374536 -3.793838 94 1 0 1.524998 -1.478454 -2.384624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531606 0.0437321 0.0332541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.7362703118 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.7181533400 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000413 -0.000071 0.000122 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162376347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 6776 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 2800 2773. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49739688 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113779 0.000014490 0.000002432 2 6 -0.000018410 -0.000007911 0.000036314 3 6 0.000004103 0.000006499 -0.000000134 4 6 -0.000007309 0.000000900 0.000003440 5 6 0.000000124 -0.000021180 0.000008397 6 6 -0.000014559 -0.000025109 -0.000035761 7 7 0.000021281 0.000037476 -0.000020794 8 6 0.000020602 -0.000017910 -0.000003172 9 6 -0.000003471 -0.000000118 0.000006556 10 6 0.000000180 -0.000000249 0.000002956 11 6 -0.000000080 0.000002308 0.000004882 12 6 -0.000003337 0.000000207 0.000006900 13 6 -0.000002713 0.000002668 0.000003739 14 6 -0.000000939 0.000003187 0.000003386 15 6 -0.000006684 -0.000002338 0.000012242 16 6 0.000010944 -0.000027728 -0.000007105 17 6 -0.000001776 -0.000005650 0.000002837 18 6 -0.000002253 0.000001649 0.000002928 19 6 0.000000599 -0.000002315 0.000006807 20 1 0.000000609 -0.000001039 0.000005070 21 1 0.000001218 -0.000002720 0.000003472 22 1 -0.000001704 -0.000002227 0.000001703 23 1 -0.000038042 0.000018605 0.000073183 24 1 0.000001822 -0.000001145 0.000005407 25 1 -0.000000188 0.000002158 0.000005501 26 1 -0.000001557 0.000002873 0.000004952 27 1 -0.000006590 -0.000003827 0.000006046 28 6 0.000003430 0.000012019 0.000001838 29 7 0.000001936 -0.000006462 -0.000000914 30 7 0.000008229 -0.000001416 -0.000004714 31 6 0.000002156 0.000002162 0.000001932 32 6 -0.000000227 -0.000003565 0.000000044 33 6 -0.000000240 -0.000004842 -0.000001098 34 6 0.000000160 -0.000001957 -0.000000048 35 6 -0.000000646 -0.000002958 -0.000002616 36 6 -0.000000507 -0.000003571 0.000000511 37 6 -0.000000711 0.000003152 -0.000001339 38 6 0.000000190 -0.000000377 0.000000776 39 6 -0.000001267 0.000004456 -0.000001745 40 6 -0.000000157 0.000004748 0.000000979 41 6 0.000000393 0.000002224 -0.000000213 42 6 -0.000001151 0.000002938 0.000002472 43 1 -0.000000177 0.000000374 -0.000000003 44 1 -0.000000192 0.000002691 0.000000583 45 1 0.000000148 0.000002827 0.000000847 46 1 0.000002396 0.000004235 0.000000272 47 1 -0.000000200 -0.000000385 -0.000000416 48 1 -0.000000286 -0.000002783 -0.000000940 49 1 0.000000007 -0.000002904 -0.000001153 50 1 0.000001723 -0.000003924 -0.000000407 51 6 -0.000004470 -0.000009865 0.000003000 52 7 0.000003791 0.000008028 -0.000004133 53 7 0.000012819 -0.000015085 0.000040117 54 6 -0.000010976 -0.000001764 -0.000025040 55 6 0.000000402 0.000022205 0.000003060 56 6 -0.000002956 0.000005428 -0.000001751 57 6 -0.000001279 -0.000000447 -0.000001493 58 6 0.000004972 0.000002216 -0.000006357 59 6 0.000000129 0.000000545 -0.000003905 60 6 -0.000000495 -0.000001381 0.000000971 61 6 0.000001511 0.000001091 -0.000014742 62 6 0.000000420 0.000008044 -0.000003701 63 6 0.000000068 0.000000186 -0.000003628 64 6 0.000000020 -0.000001137 -0.000004272 65 6 -0.000000913 0.000001381 -0.000005761 66 1 0.000001173 0.000001196 -0.000005766 67 1 -0.000000548 -0.000002244 -0.000005689 68 1 -0.000000952 -0.000002073 -0.000004618 69 1 -0.000000640 0.000006698 -0.000003544 70 1 -0.000000142 0.000000954 -0.000004833 71 1 0.000000252 0.000002385 -0.000003930 72 1 -0.000001375 0.000002415 -0.000001470 73 1 -0.000038775 -0.000055285 -0.000107635 74 7 0.000016083 0.000008726 -0.000000908 75 6 -0.000006608 0.000007901 0.000006187 76 6 -0.000012341 0.000012624 0.000006874 77 6 -0.000004568 0.000000951 0.000000125 78 6 0.000001182 0.000004509 0.000003256 79 6 0.000002558 -0.000005196 -0.000010832 80 6 0.000001459 -0.000000027 0.000003064 81 6 0.000003154 -0.000000927 -0.000004459 82 6 -0.000009748 0.000005889 0.000005041 83 6 -0.000028938 0.000022336 0.000012523 84 6 -0.000003853 0.000000224 0.000000929 85 6 0.000000774 -0.000005815 -0.000004171 86 6 -0.000001153 0.000003113 0.000010718 87 1 -0.000000217 -0.000000755 -0.000002989 88 1 -0.000000024 -0.000001748 -0.000000444 89 1 0.000001041 -0.000004216 -0.000001747 90 1 -0.000004189 -0.000006735 -0.000004499 91 1 -0.000000099 0.000001457 0.000003994 92 1 0.000000078 0.000001979 0.000000935 93 1 0.000000912 0.000003299 0.000001350 94 1 0.000001803 0.000000685 0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113779 RMS 0.000013777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153990 RMS 0.000023789 Search for a local minimum. Step number 18 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 2.32D-06 DEPred=-5.79D-06 R=-4.00D-01 Trust test=-4.00D-01 RLast= 2.49D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00254 0.00522 0.00748 0.01583 0.01610 Eigenvalues --- 0.01631 0.01635 0.01703 0.01748 0.01753 Eigenvalues --- 0.01762 0.01764 0.01769 0.01808 0.01832 Eigenvalues --- 0.01871 0.01884 0.01895 0.01896 0.01900 Eigenvalues --- 0.01904 0.01921 0.01930 0.01932 0.01938 Eigenvalues --- 0.01946 0.01955 0.01963 0.01977 0.01979 Eigenvalues --- 0.01980 0.01995 0.02025 0.02052 0.02085 Eigenvalues --- 0.02087 0.02110 0.02116 0.02122 0.02123 Eigenvalues --- 0.02124 0.02125 0.02126 0.02128 0.02144 Eigenvalues --- 0.02148 0.02153 0.02154 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02163 0.02163 0.02168 Eigenvalues --- 0.02173 0.02186 0.02194 0.02194 0.02194 Eigenvalues --- 0.02194 0.02196 0.02197 0.02199 0.02205 Eigenvalues --- 0.02206 0.02208 0.02208 0.02211 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02217 0.02219 Eigenvalues --- 0.02221 0.02235 0.02258 0.02403 0.02463 Eigenvalues --- 0.02493 0.03682 0.04992 0.05003 0.05018 Eigenvalues --- 0.05591 0.06037 0.10393 0.15890 0.15931 Eigenvalues --- 0.15978 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16008 Eigenvalues --- 0.16011 0.16015 0.16041 0.16135 0.16500 Eigenvalues --- 0.21964 0.21991 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22028 0.22543 0.22594 Eigenvalues --- 0.22596 0.22597 0.22611 0.22618 0.22633 Eigenvalues --- 0.22730 0.23663 0.23778 0.24302 0.24461 Eigenvalues --- 0.24487 0.24495 0.24524 0.24587 0.24684 Eigenvalues --- 0.24800 0.24891 0.24932 0.24958 0.24972 Eigenvalues --- 0.24979 0.24983 0.24992 0.24995 0.24996 Eigenvalues --- 0.24997 0.25002 0.25012 0.25029 0.25108 Eigenvalues --- 0.25702 0.27900 0.29512 0.30907 0.32136 Eigenvalues --- 0.35498 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35703 0.35761 0.35770 0.35820 0.35928 Eigenvalues --- 0.35969 0.36257 0.36465 0.36524 0.36568 Eigenvalues --- 0.36581 0.36740 0.37446 0.38000 0.39401 Eigenvalues --- 0.40064 0.40438 0.40470 0.40706 0.40831 Eigenvalues --- 0.40887 0.41277 0.41878 0.42214 0.42649 Eigenvalues --- 0.42744 0.42763 0.42806 0.42818 0.42873 Eigenvalues --- 0.42929 0.43002 0.43016 0.43230 0.43437 Eigenvalues --- 0.43632 0.43737 0.43785 0.43869 0.43897 Eigenvalues --- 0.43993 0.44204 0.44544 0.44625 0.44636 Eigenvalues --- 0.44652 0.44700 0.44813 0.44944 0.45006 Eigenvalues --- 0.45379 0.45687 0.46021 0.46292 0.46301 Eigenvalues --- 0.46306 0.46308 0.46326 0.46339 0.46405 Eigenvalues --- 0.46562 0.46973 0.46998 0.47010 0.47036 Eigenvalues --- 0.47041 0.47044 0.47079 0.47090 0.47349 Eigenvalues --- 0.47400 0.47431 0.47442 0.47446 0.47490 Eigenvalues --- 0.47516 0.47778 0.49372 0.57429 1.30687 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.21204504D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22403 0.77597 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03763098 RMS(Int)= 0.00014413 Iteration 2 RMS(Cart)= 0.00039216 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66706 -0.00009 0.00014 0.00089 0.00103 2.66809 R2 2.66705 -0.00001 0.00013 0.00116 0.00130 2.66835 R3 2.67116 0.00004 0.00023 0.00035 0.00058 2.67174 R4 2.66036 -0.00000 0.00015 0.00024 0.00038 2.66075 R5 2.66574 -0.00003 -0.00001 -0.00110 -0.00112 2.66463 R6 2.64054 0.00002 -0.00007 -0.00020 -0.00027 2.64027 R7 2.70281 -0.00000 0.00001 -0.00029 -0.00028 2.70253 R8 2.64054 0.00002 -0.00007 -0.00016 -0.00023 2.64031 R9 2.66640 0.00001 0.00002 0.00050 0.00052 2.66692 R10 2.66038 0.00001 0.00015 0.00035 0.00050 2.66088 R11 2.70281 -0.00000 0.00001 -0.00028 -0.00028 2.70253 R12 2.66573 -0.00002 -0.00001 -0.00113 -0.00114 2.66459 R13 2.65906 0.00003 0.00018 0.00048 0.00065 2.65972 R14 2.65475 -0.00005 0.00044 0.00053 0.00097 2.65572 R15 2.62959 0.00001 0.00002 0.00011 0.00013 2.62972 R16 2.66740 0.00001 -0.00016 -0.00039 -0.00055 2.66686 R17 2.62659 -0.00000 -0.00002 -0.00005 -0.00007 2.62652 R18 2.04534 -0.00001 0.00003 0.00010 0.00013 2.04547 R19 2.64847 -0.00000 -0.00002 -0.00009 -0.00011 2.64836 R20 2.04782 0.00000 -0.00000 0.00000 -0.00000 2.04782 R21 2.62347 -0.00000 0.00000 -0.00001 -0.00001 2.62346 R22 2.04741 -0.00000 -0.00000 -0.00001 -0.00001 2.04740 R23 2.63859 0.00000 0.00000 0.00008 0.00008 2.63867 R24 2.04804 -0.00000 -0.00001 -0.00001 -0.00002 2.04803 R25 2.73410 -0.00000 -0.00001 -0.00001 -0.00001 2.73408 R26 2.66725 -0.00002 0.00004 0.00021 0.00025 2.66750 R27 2.63842 -0.00000 -0.00000 -0.00016 -0.00016 2.63826 R28 2.62630 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0.00000 0.00010 0.00057 0.00067 3.13795 D271 3.12666 -0.00000 -0.00067 -0.00451 -0.00518 3.12148 D272 -0.01175 -0.00000 -0.00053 -0.00380 -0.00433 -0.01608 D273 -0.00673 0.00000 -0.00023 -0.00183 -0.00206 -0.00879 D274 3.14151 -0.00000 0.00010 -0.00099 -0.00089 3.14062 D275 3.13166 0.00000 -0.00037 -0.00255 -0.00292 3.12874 D276 -0.00329 -0.00000 -0.00004 -0.00171 -0.00175 -0.00504 D277 0.00832 -0.00000 0.00024 0.00081 0.00104 0.00936 D278 -3.12854 -0.00000 0.00020 0.00200 0.00221 -3.12633 D279 -3.13994 -0.00000 -0.00009 -0.00003 -0.00013 -3.14006 D280 0.00639 -0.00000 -0.00013 0.00116 0.00104 0.00742 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.195438 0.001800 NO RMS Displacement 0.037663 0.001200 NO Predicted change in Energy=-1.114699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663864 -0.001196 -0.000788 2 6 0 -0.049087 1.199327 -0.210263 3 6 0 -1.456815 1.181655 -0.231924 4 6 0 -2.170463 0.003550 0.002292 5 6 0 -1.460325 -1.176640 0.236816 6 6 0 -0.052643 -1.199123 0.212317 7 7 0 0.603419 -2.425927 0.441988 8 6 0 0.524572 -3.564817 -0.381213 9 6 0 -0.088868 -3.721765 -1.620396 10 6 0 0.006517 -4.964321 -2.235836 11 6 0 0.701211 -6.023909 -1.636888 12 6 0 1.315112 -5.858721 -0.402732 13 6 0 1.227234 -4.620863 0.237358 14 6 0 1.726390 -4.119171 1.499270 15 6 0 1.316344 -2.772404 1.602457 16 6 0 1.575822 -2.012552 2.736940 17 6 0 2.290143 -2.613772 3.766978 18 6 0 2.727081 -3.941914 3.672765 19 6 0 2.444449 -4.701710 2.545286 20 1 0 2.767003 -5.734355 2.480753 21 1 0 3.282427 -4.380888 4.492987 22 1 0 2.509797 -2.041004 4.660279 23 1 0 1.238168 -0.988585 2.819651 24 1 0 1.853868 -6.677728 0.059354 25 1 0 0.758722 -6.979414 -2.144371 26 1 0 -0.466142 -5.112228 -3.199700 27 1 0 -0.622468 -2.909939 -2.097714 28 6 0 -2.188987 -2.358763 0.578684 29 7 0 -2.784155 -3.298445 0.876585 30 7 0 -3.581733 0.005539 0.001463 31 6 0 -4.399594 0.407991 1.065711 32 6 0 -4.038512 0.866385 2.328427 33 6 0 -5.063556 1.192333 3.209235 34 6 0 -6.410330 1.060857 2.842269 35 6 0 -6.760795 0.596252 1.581308 36 6 0 -5.749989 0.263255 0.677127 37 6 0 -5.749494 -0.245043 -0.678540 38 6 0 -4.398826 -0.394161 -1.064430 39 6 0 -4.036714 -0.853381 -2.326561 40 6 0 -5.061032 -1.175783 -3.209511 41 6 0 -6.408098 -1.040012 -2.845202 42 6 0 -6.759569 -0.574542 -1.584834 43 1 0 -7.802040 -0.466684 -1.308637 44 1 0 -7.181859 -1.299590 -3.557775 45 1 0 -4.809914 -1.537391 -4.199738 46 1 0 -2.998464 -0.956009 -2.616079 47 1 0 -7.803054 0.491817 1.302996 48 1 0 -7.184672 1.323172 3.553205 49 1 0 -4.813258 1.553418 4.199858 50 1 0 -3.000519 0.965764 2.619975 51 6 0 -2.181868 2.366630 -0.571585 52 7 0 -2.774098 3.308579 -0.868183 53 7 0 0.610486 2.424600 -0.438157 54 6 0 1.317934 2.773785 -1.600943 55 6 0 1.564823 2.019088 -2.741508 56 6 0 2.276396 2.621706 -3.772629 57 6 0 2.722538 3.946441 -3.673322 58 6 0 2.451567 4.701585 -2.539831 59 6 0 1.736423 4.117523 -1.492669 60 6 0 1.247206 4.614977 -0.225172 61 6 0 0.542171 3.559376 0.391500 62 6 0 -0.063560 3.712650 1.634886 63 6 0 0.041941 4.951249 2.256628 64 6 0 0.739177 6.010344 1.659733 65 6 0 1.345400 5.848731 0.421303 66 1 0 1.886060 6.667381 -0.039188 67 1 0 0.804657 6.962696 2.172155 68 1 0 -0.424632 5.096401 3.223868 69 1 0 -0.599061 2.901058 2.110481 70 1 0 2.780739 5.731904 -2.471594 71 1 0 3.275418 4.386709 -4.494515 72 1 0 2.486174 2.053026 -4.670900 73 1 0 1.218094 0.998574 -2.828151 74 7 0 2.077682 -0.003791 -0.004504 75 6 0 2.900692 -0.646111 -0.947668 76 6 0 2.552795 -1.366949 -2.085101 77 6 0 3.579133 -1.883130 -2.867237 78 6 0 4.924691 -1.680193 -2.532609 79 6 0 5.267160 -0.942821 -1.407602 80 6 0 4.251189 -0.416015 -0.607614 81 6 0 4.256412 0.398126 0.586616 82 6 0 2.908900 0.635428 0.933540 83 6 0 2.570713 1.359551 2.071753 84 6 0 3.603763 1.870932 2.848174 85 6 0 4.946512 1.660161 2.507120 86 6 0 5.279303 0.920054 1.381000 87 1 0 6.317211 0.743948 1.123238 88 1 0 5.728742 2.073041 3.132912 89 1 0 3.360969 2.440973 3.737286 90 1 0 1.540312 1.515339 2.358734 91 1 0 6.307299 -0.772324 -1.155108 92 1 0 5.701515 -2.096693 -3.162722 93 1 0 3.328794 -2.450805 -3.755766 94 1 0 1.520186 -1.516449 -2.367433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532363 0.0437786 0.0331736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.1799256895 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.1618449024 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.76D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000402 -0.000392 0.000892 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160089075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 5917 3104. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 2590 2484. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49738045 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183016 0.000115978 0.000038098 2 6 -0.000013184 -0.000203434 -0.000115749 3 6 0.000129120 -0.000208557 0.000040835 4 6 -0.000059427 0.000004346 0.000020476 5 6 0.000126824 0.000190832 -0.000018404 6 6 -0.000084468 0.000085462 0.000100368 7 7 -0.000048768 0.000070771 -0.000012456 8 6 -0.000049516 -0.000052623 0.000059530 9 6 0.000025783 0.000023997 -0.000027457 10 6 -0.000014345 0.000000874 0.000005471 11 6 -0.000005487 0.000005822 -0.000002220 12 6 0.000002911 -0.000003079 -0.000022162 13 6 0.000044147 0.000041134 0.000025223 14 6 -0.000031881 -0.000029694 -0.000007385 15 6 -0.000023070 -0.000005403 0.000073297 16 6 -0.000059724 0.000115544 -0.000026416 17 6 0.000014960 0.000062158 0.000000476 18 6 0.000015921 -0.000012198 0.000024438 19 6 0.000028758 0.000005304 -0.000027256 20 1 -0.000017149 0.000003924 -0.000016448 21 1 -0.000006886 -0.000005704 -0.000003512 22 1 0.000001464 -0.000013935 -0.000004261 23 1 0.000162798 -0.000372403 -0.000265136 24 1 -0.000014866 0.000006663 -0.000001495 25 1 0.000009762 -0.000004704 -0.000007511 26 1 0.000014399 -0.000006977 -0.000011869 27 1 -0.000059182 0.000014998 -0.000001968 28 6 0.000004460 -0.000112014 -0.000027712 29 7 -0.000003615 0.000071250 0.000003015 30 7 0.000072555 -0.000007547 -0.000038338 31 6 -0.000052723 -0.000078245 0.000014156 32 6 0.000007974 0.000016649 -0.000010977 33 6 -0.000002371 0.000007859 -0.000000313 34 6 -0.000004694 0.000011299 0.000001863 35 6 -0.000001470 0.000016860 0.000011461 36 6 0.000032593 -0.000033624 -0.000017750 37 6 0.000033728 0.000034582 0.000014110 38 6 -0.000062362 0.000080084 0.000002554 39 6 0.000000197 -0.000037376 0.000011102 40 6 -0.000002106 -0.000006717 0.000000384 41 6 -0.000003907 -0.000010392 -0.000005756 42 6 -0.000003700 -0.000016706 -0.000011983 43 1 0.000002709 -0.000002318 0.000002080 44 1 0.000001600 0.000002812 0.000003830 45 1 0.000006265 -0.000003214 0.000001738 46 1 0.000000338 -0.000007202 -0.000003920 47 1 0.000001854 0.000001378 -0.000004523 48 1 0.000000581 -0.000002355 -0.000005992 49 1 0.000004904 0.000003173 -0.000003307 50 1 -0.000006278 0.000009384 0.000006478 51 6 -0.000040204 0.000138564 0.000030597 52 7 -0.000007576 -0.000051963 -0.000027116 53 7 -0.000032215 0.000074302 0.000087721 54 6 0.000006515 0.000009049 -0.000111377 55 6 -0.000074589 -0.000070623 0.000075621 56 6 0.000022887 -0.000065741 -0.000002323 57 6 0.000016672 0.000017291 -0.000026371 58 6 0.000031507 -0.000013164 0.000030098 59 6 -0.000032827 0.000051642 -0.000003294 60 6 0.000036943 -0.000042492 -0.000009893 61 6 -0.000032367 0.000012805 -0.000067256 62 6 0.000078396 0.000054883 0.000046546 63 6 -0.000017162 0.000004467 -0.000003089 64 6 -0.000008315 -0.000002408 -0.000001972 65 6 0.000004861 0.000007290 0.000024154 66 1 -0.000015206 -0.000005701 0.000002195 67 1 0.000008258 0.000005158 0.000007544 68 1 0.000015352 0.000007751 0.000010674 69 1 -0.000005460 0.000015710 0.000022816 70 1 -0.000017078 -0.000004297 0.000020996 71 1 -0.000009319 0.000005252 0.000002606 72 1 -0.000005251 0.000015322 0.000005201 73 1 0.000035434 0.000126838 0.000128350 74 7 -0.000005826 0.000030200 0.000014202 75 6 0.000010443 -0.000038532 -0.000025427 76 6 0.000110521 0.000109525 0.000088436 77 6 0.000015831 0.000001911 0.000010817 78 6 0.000002216 0.000000644 -0.000010759 79 6 0.000013890 0.000067283 0.000061695 80 6 -0.000012762 -0.000024217 -0.000024563 81 6 -0.000011063 0.000034831 0.000034534 82 6 -0.000003538 -0.000001091 -0.000000629 83 6 0.000069323 -0.000093361 -0.000076039 84 6 0.000013205 -0.000012794 -0.000021347 85 6 0.000004745 0.000007500 0.000016710 86 6 0.000003990 -0.000061623 -0.000048475 87 1 -0.000003542 0.000012292 -0.000002552 88 1 0.000000318 0.000001412 -0.000003579 89 1 -0.000011713 0.000011319 0.000002124 90 1 -0.000083332 -0.000040168 -0.000002762 91 1 -0.000004107 -0.000014353 0.000001362 92 1 0.000000489 -0.000004416 0.000003854 93 1 -0.000013398 -0.000007423 0.000003099 94 1 0.000012647 -0.000035586 -0.000021838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372403 RMS 0.000053958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450652 RMS 0.000078269 Search for a local minimum. Step number 19 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.64D-05 DEPred=-1.11D-05 R=-1.47D+00 Trust test=-1.47D+00 RLast= 8.83D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00505 0.00679 0.00957 0.01528 0.01594 Eigenvalues --- 0.01631 0.01635 0.01713 0.01750 0.01760 Eigenvalues --- 0.01762 0.01766 0.01769 0.01805 0.01832 Eigenvalues --- 0.01875 0.01882 0.01895 0.01896 0.01901 Eigenvalues --- 0.01905 0.01921 0.01930 0.01934 0.01938 Eigenvalues --- 0.01948 0.01958 0.01965 0.01979 0.01979 Eigenvalues --- 0.01981 0.01993 0.02046 0.02064 0.02084 Eigenvalues --- 0.02100 0.02111 0.02121 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02126 0.02128 0.02145 Eigenvalues --- 0.02150 0.02153 0.02154 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02163 0.02166 Eigenvalues --- 0.02175 0.02189 0.02194 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02198 0.02199 0.02206 Eigenvalues --- 0.02206 0.02208 0.02208 0.02210 0.02211 Eigenvalues --- 0.02212 0.02214 0.02214 0.02217 0.02221 Eigenvalues --- 0.02222 0.02249 0.02260 0.02438 0.02653 Eigenvalues --- 0.02731 0.03940 0.04995 0.05003 0.05018 Eigenvalues --- 0.05996 0.06279 0.08387 0.15894 0.15927 Eigenvalues --- 0.15946 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16010 0.16012 0.16049 0.16138 0.16361 Eigenvalues --- 0.21940 0.21990 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22025 0.22554 0.22573 Eigenvalues --- 0.22595 0.22597 0.22597 0.22618 0.22621 Eigenvalues --- 0.22690 0.23040 0.24052 0.24117 0.24468 Eigenvalues --- 0.24486 0.24494 0.24524 0.24567 0.24706 Eigenvalues --- 0.24797 0.24853 0.24943 0.24957 0.24975 Eigenvalues --- 0.24979 0.24983 0.24990 0.24995 0.24996 Eigenvalues --- 0.24997 0.25000 0.25009 0.25023 0.25107 Eigenvalues --- 0.25593 0.27285 0.29006 0.32715 0.33564 Eigenvalues --- 0.35526 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35703 0.35770 0.35770 0.35851 0.35944 Eigenvalues --- 0.35983 0.36237 0.36459 0.36521 0.36565 Eigenvalues --- 0.36569 0.36632 0.37648 0.38196 0.39813 Eigenvalues --- 0.40085 0.40458 0.40481 0.40585 0.40839 Eigenvalues --- 0.40887 0.41475 0.42120 0.42200 0.42646 Eigenvalues --- 0.42740 0.42778 0.42807 0.42816 0.42878 Eigenvalues --- 0.42947 0.42982 0.43096 0.43248 0.43387 Eigenvalues --- 0.43637 0.43681 0.43738 0.43880 0.43896 Eigenvalues --- 0.43979 0.44197 0.44552 0.44626 0.44636 Eigenvalues --- 0.44653 0.44706 0.44853 0.44905 0.44947 Eigenvalues --- 0.45297 0.45620 0.46119 0.46291 0.46306 Eigenvalues --- 0.46310 0.46311 0.46332 0.46341 0.46424 Eigenvalues --- 0.46496 0.46989 0.46998 0.47011 0.47039 Eigenvalues --- 0.47041 0.47043 0.47078 0.47081 0.47400 Eigenvalues --- 0.47416 0.47431 0.47444 0.47466 0.47484 Eigenvalues --- 0.47521 0.48803 0.51097 0.55111 1.30768 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.20145048D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41831 0.58169 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02189363 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00013311 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66809 0.00004 -0.00060 0.00000 -0.00060 2.66749 R2 2.66835 0.00007 -0.00076 0.00000 -0.00076 2.66759 R3 2.67174 -0.00011 -0.00034 0.00000 -0.00034 2.67141 R4 2.66075 0.00008 -0.00022 0.00000 -0.00022 2.66052 R5 2.66463 0.00021 0.00065 0.00000 0.00065 2.66528 R6 2.64027 -0.00009 0.00016 0.00000 0.00016 2.64042 R7 2.70253 0.00005 0.00016 0.00000 0.00016 2.70269 R8 2.64031 -0.00012 0.00013 0.00000 0.00013 2.64044 R9 2.66692 0.00003 -0.00030 0.00000 -0.00030 2.66661 R10 2.66088 0.00010 -0.00029 0.00000 -0.00029 2.66059 R11 2.70253 0.00004 0.00016 0.00000 0.00016 2.70269 R12 2.66459 0.00018 0.00066 0.00000 0.00066 2.66525 R13 2.65972 0.00003 -0.00038 0.00000 -0.00038 2.65934 R14 2.65572 0.00029 -0.00056 0.00000 -0.00056 2.65515 R15 2.62972 -0.00005 -0.00007 0.00000 -0.00007 2.62965 R16 2.66686 -0.00006 0.00032 0.00000 0.00032 2.66717 R17 2.62652 0.00001 0.00004 0.00000 0.00004 2.62656 R18 2.04547 -0.00002 -0.00008 0.00000 -0.00008 2.04539 R19 2.64836 -0.00000 0.00006 0.00000 0.00006 2.64842 R20 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R21 2.62346 -0.00002 0.00001 0.00000 0.00001 2.62346 R22 2.04740 -0.00000 0.00001 0.00000 0.00001 2.04740 R23 2.63867 -0.00003 -0.00005 0.00000 -0.00005 2.63863 R24 2.04803 0.00000 0.00001 0.00000 0.00001 2.04804 R25 2.73408 -0.00007 0.00001 0.00000 0.00001 2.73409 R26 2.66750 0.00008 -0.00015 0.00000 -0.00015 2.66736 R27 2.63826 0.00002 0.00010 0.00000 0.00010 2.63835 R28 2.62649 0.00016 -0.00011 0.00000 -0.00011 2.62638 R29 2.62713 -0.00004 -0.00013 0.00000 -0.00013 2.62699 R30 2.04349 -0.00028 -0.00018 0.00000 -0.00018 2.04331 R31 2.64815 -0.00006 0.00015 0.00000 0.00015 2.64830 R32 2.04780 -0.00000 -0.00001 0.00000 -0.00001 2.04779 R33 2.62419 -0.00008 0.00004 0.00000 0.00004 2.62422 R34 2.04743 0.00001 0.00002 0.00000 0.00002 2.04745 R35 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04804 R36 2.17604 -0.00006 -0.00006 0.00000 -0.00006 2.17598 R37 2.64797 -0.00003 0.00024 0.00000 0.00024 2.64821 R38 2.64800 -0.00002 0.00023 0.00000 0.00023 2.64823 R39 2.62866 0.00002 -0.00001 0.00000 -0.00001 2.62865 R40 2.66948 0.00002 -0.00004 0.00000 -0.00004 2.66944 R41 2.62718 0.00000 -0.00001 0.00000 -0.00001 2.62718 R42 2.04607 0.00001 -0.00001 0.00000 -0.00001 2.04605 R43 2.64949 -0.00000 -0.00004 0.00000 -0.00004 2.64946 R44 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R45 2.62441 0.00001 -0.00000 0.00000 -0.00000 2.62441 R46 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R47 2.63897 0.00001 -0.00002 0.00000 -0.00002 2.63895 R48 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R49 2.73600 0.00001 -0.00002 0.00000 -0.00002 2.73597 R50 2.66944 0.00004 -0.00002 0.00000 -0.00002 2.66942 R51 2.63899 -0.00000 -0.00003 0.00000 -0.00003 2.63896 R52 2.62868 0.00002 -0.00002 0.00000 -0.00002 2.62866 R53 2.62717 0.00001 -0.00000 0.00000 -0.00000 2.62717 R54 2.04607 -0.00000 -0.00001 0.00000 -0.00001 2.04606 R55 2.64949 0.00000 -0.00004 0.00000 -0.00004 2.64945 R56 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R57 2.62442 0.00000 -0.00001 0.00000 -0.00001 2.62441 R58 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R59 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R60 2.17604 -0.00005 -0.00006 0.00000 -0.00006 2.17598 R61 2.65538 0.00014 -0.00038 0.00000 -0.00038 2.65499 R62 2.65956 0.00010 -0.00030 0.00000 -0.00030 2.65925 R63 2.62625 0.00019 0.00001 0.00000 0.00001 2.62626 R64 2.66745 0.00001 -0.00012 0.00000 -0.00012 2.66733 R65 2.62712 -0.00004 -0.00013 0.00000 -0.00013 2.62699 R66 2.04333 -0.00010 -0.00011 0.00000 -0.00011 2.04322 R67 2.64820 -0.00003 0.00013 0.00000 0.00013 2.64832 R68 2.04780 -0.00000 -0.00001 0.00000 -0.00001 2.04779 R69 2.62425 -0.00005 0.00000 0.00000 0.00000 2.62425 R70 2.04743 0.00001 0.00002 0.00000 0.00002 2.04745 R71 2.63825 0.00003 0.00010 0.00000 0.00010 2.63835 R72 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R73 2.73413 -0.00005 -0.00002 0.00000 -0.00002 2.73411 R74 2.66689 0.00002 0.00030 0.00000 0.00030 2.66719 R75 2.63867 -0.00002 -0.00005 0.00000 -0.00005 2.63862 R76 2.62965 -0.00001 -0.00004 0.00000 -0.00004 2.62961 R77 2.62653 0.00002 0.00004 0.00000 0.00004 2.62657 R78 2.04548 -0.00003 -0.00008 0.00000 -0.00008 2.04540 R79 2.64838 -0.00001 0.00005 0.00000 0.00005 2.64843 R80 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R81 2.62348 -0.00003 -0.00000 0.00000 -0.00000 2.62347 R82 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R83 2.04803 0.00001 0.00001 0.00000 0.00001 2.04804 R84 2.65873 -0.00011 -0.00067 0.00000 -0.00067 2.65806 R85 2.65871 -0.00001 -0.00066 0.00000 -0.00066 2.65805 R86 2.62828 0.00003 -0.00001 0.00000 -0.00001 2.62827 R87 2.66741 -0.00004 0.00012 0.00000 0.00012 2.66753 R88 2.62635 0.00000 -0.00005 0.00000 -0.00005 2.62629 R89 2.04260 0.00001 0.00005 0.00000 0.00005 2.04265 R90 2.64810 0.00002 0.00014 0.00000 0.00014 2.64824 R91 2.04790 0.00000 0.00001 0.00000 0.00001 2.04791 R92 2.62301 0.00003 0.00005 0.00000 0.00005 2.62305 R93 2.04752 0.00000 0.00001 0.00000 0.00001 2.04753 R94 2.63866 0.00001 0.00008 0.00000 0.00008 2.63874 R95 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R96 2.73132 0.00006 0.00021 0.00000 0.00021 2.73152 R97 2.66743 0.00006 0.00011 0.00000 0.00011 2.66755 R98 2.63870 0.00001 0.00006 0.00000 0.00006 2.63876 R99 2.62818 -0.00000 0.00003 0.00000 0.00003 2.62822 R100 2.62633 0.00000 -0.00005 0.00000 -0.00005 2.62629 R101 2.04261 -0.00008 0.00004 0.00000 0.00004 2.04265 R102 2.64812 0.00000 0.00013 0.00000 0.00013 2.64825 R103 2.04791 0.00000 0.00001 0.00000 0.00001 2.04792 R104 2.62302 0.00000 0.00004 0.00000 0.00004 2.62306 R105 2.04752 0.00000 0.00001 0.00000 0.00001 2.04753 R106 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 A1 2.08005 -0.00008 -0.00037 0.00000 -0.00037 2.07968 A2 2.10149 0.00019 0.00029 0.00000 0.00029 2.10178 A3 2.10165 -0.00011 0.00008 0.00000 0.00008 2.10173 A4 2.09033 0.00001 0.00038 0.00000 0.00038 2.09071 A5 2.12544 0.00012 -0.00074 0.00000 -0.00074 2.12471 A6 2.06700 -0.00013 0.00029 0.00000 0.00029 2.06729 A7 2.11611 0.00006 0.00011 0.00000 0.00011 2.11621 A8 2.09456 -0.00011 -0.00084 0.00000 -0.00084 2.09372 A9 2.07091 0.00006 0.00077 0.00000 0.00077 2.07168 A10 2.07234 -0.00004 -0.00058 0.00000 -0.00058 2.07175 A11 2.10539 0.00009 0.00031 0.00000 0.00031 2.10570 A12 2.10546 -0.00004 0.00027 0.00000 0.00027 2.10573 A13 2.11611 0.00007 0.00010 0.00000 0.00010 2.11621 A14 2.07073 -0.00004 0.00085 0.00000 0.00085 2.07159 A15 2.09478 -0.00003 -0.00094 0.00000 -0.00094 2.09384 A16 2.09021 -0.00001 0.00046 0.00000 0.00046 2.09066 A17 2.12541 0.00007 -0.00080 0.00000 -0.00079 2.12461 A18 2.06713 -0.00006 0.00028 0.00000 0.00028 2.06741 A19 2.19284 -0.00023 0.00215 0.00000 0.00215 2.19499 A20 2.19572 0.00033 -0.00222 0.00000 -0.00222 2.19351 A21 1.88798 -0.00011 0.00008 0.00000 0.00008 1.88806 A22 2.26112 -0.00008 0.00029 0.00000 0.00029 2.26141 A23 1.89786 0.00008 -0.00026 0.00000 -0.00026 1.89759 A24 2.12398 -0.00000 0.00003 0.00000 0.00003 2.12401 A25 2.05429 0.00000 -0.00009 0.00000 -0.00009 2.05420 A26 2.12399 -0.00002 -0.00025 0.00000 -0.00025 2.12374 A27 2.10491 0.00002 0.00034 0.00000 0.00034 2.10525 A28 2.11846 -0.00000 0.00008 0.00000 0.00008 2.11854 A29 2.07823 0.00001 0.00000 0.00000 0.00000 2.07823 A30 2.08650 -0.00000 -0.00008 0.00000 -0.00008 2.08642 A31 2.10501 -0.00001 0.00002 0.00000 0.00002 2.10504 A32 2.08624 0.00001 0.00002 0.00000 0.00002 2.08625 A33 2.09193 0.00000 -0.00004 0.00000 -0.00004 2.09189 A34 2.07736 -0.00001 -0.00004 0.00000 -0.00004 2.07732 A35 2.10475 0.00001 0.00010 0.00000 0.00010 2.10485 A36 2.10107 -0.00001 -0.00006 0.00000 -0.00006 2.10102 A37 2.08724 0.00003 -0.00000 0.00000 -0.00000 2.08724 A38 1.86983 0.00004 0.00014 0.00000 0.00014 1.86997 A39 2.32611 -0.00007 -0.00015 0.00000 -0.00015 2.32595 A40 1.86960 0.00002 -0.00042 0.00000 -0.00042 1.86918 A41 2.32711 -0.00010 0.00077 0.00000 0.00077 2.32788 A42 2.08603 0.00008 -0.00042 0.00000 -0.00042 2.08561 A43 1.89887 -0.00004 0.00035 0.00000 0.00035 1.89922 A44 2.25743 0.00025 -0.00088 0.00000 -0.00088 2.25656 A45 2.12591 -0.00022 0.00043 0.00000 0.00043 2.12633 A46 2.05361 0.00011 -0.00002 0.00000 -0.00002 2.05359 A47 2.11978 0.00010 -0.00101 0.00000 -0.00100 2.11878 A48 2.10979 -0.00020 0.00102 0.00000 0.00103 2.11082 A49 2.11797 0.00002 -0.00031 0.00000 -0.00031 2.11766 A50 2.07870 0.00000 0.00034 0.00000 0.00034 2.07903 A51 2.08652 -0.00002 -0.00003 0.00000 -0.00003 2.08649 A52 2.10562 -0.00002 0.00022 0.00000 0.00022 2.10584 A53 2.08624 0.00001 -0.00010 0.00000 -0.00010 2.08614 A54 2.09128 0.00001 -0.00014 0.00000 -0.00014 2.09114 A55 2.07682 0.00004 0.00003 0.00000 0.00003 2.07685 A56 2.10138 0.00001 0.00023 0.00000 0.00023 2.10161 A57 2.10494 -0.00004 -0.00026 0.00000 -0.00026 2.10468 A58 2.19398 -0.00005 -0.00008 0.00000 -0.00008 2.19390 A59 2.19341 0.00003 0.00021 0.00000 0.00021 2.19361 A60 1.89580 0.00002 -0.00013 0.00000 -0.00013 1.89567 A61 2.25568 -0.00001 0.00010 0.00000 0.00010 2.25577 A62 1.89611 0.00001 0.00003 0.00000 0.00003 1.89614 A63 2.13130 -0.00001 -0.00012 0.00000 -0.00012 2.13118 A64 2.04991 0.00001 0.00010 0.00000 0.00010 2.05001 A65 2.12179 -0.00001 -0.00013 0.00000 -0.00013 2.12166 A66 2.11149 0.00000 0.00003 0.00000 0.00003 2.11152 A67 2.11815 -0.00000 -0.00003 0.00000 -0.00003 2.11812 A68 2.07943 0.00001 0.00002 0.00000 0.00002 2.07945 A69 2.08561 -0.00000 0.00001 0.00000 0.00001 2.08562 A70 2.10764 0.00000 -0.00002 0.00000 -0.00002 2.10762 A71 2.08527 -0.00001 -0.00000 0.00000 -0.00000 2.08527 A72 2.09028 0.00000 0.00002 0.00000 0.00002 2.09030 A73 2.07715 0.00000 -0.00000 0.00000 -0.00000 2.07715 A74 2.10374 -0.00001 0.00000 0.00000 0.00000 2.10374 A75 2.10230 0.00000 -0.00000 0.00000 -0.00000 2.10229 A76 2.08220 -0.00000 0.00007 0.00000 0.00007 2.08227 A77 1.86838 -0.00002 0.00004 0.00000 0.00004 1.86842 A78 2.33259 0.00002 -0.00011 0.00000 -0.00011 2.33248 A79 1.86834 -0.00000 0.00006 0.00000 0.00006 1.86840 A80 2.33264 0.00000 -0.00013 0.00000 -0.00013 2.33251 A81 2.08219 -0.00000 0.00008 0.00000 0.00008 2.08227 A82 1.89615 -0.00001 0.00001 0.00000 0.00001 1.89615 A83 2.25564 0.00002 0.00012 0.00000 0.00012 2.25576 A84 2.13130 -0.00001 -0.00013 0.00000 -0.00013 2.13117 A85 2.04993 -0.00000 0.00009 0.00000 0.00009 2.05002 A86 2.12178 -0.00000 -0.00013 0.00000 -0.00013 2.12166 A87 2.11147 0.00000 0.00004 0.00000 0.00004 2.11151 A88 2.11813 0.00000 -0.00002 0.00000 -0.00002 2.11811 A89 2.07943 0.00001 0.00002 0.00000 0.00002 2.07945 A90 2.08562 -0.00001 0.00000 0.00000 0.00000 2.08562 A91 2.10764 0.00001 -0.00002 0.00000 -0.00002 2.10762 A92 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A93 2.09029 -0.00000 0.00002 0.00000 0.00002 2.09031 A94 2.07716 0.00000 -0.00001 0.00000 -0.00001 2.07715 A95 2.10231 0.00000 -0.00001 0.00000 -0.00001 2.10230 A96 2.10372 -0.00000 0.00002 0.00000 0.00002 2.10373 A97 2.19590 -0.00010 -0.00228 0.00000 -0.00228 2.19362 A98 2.19279 0.00015 0.00214 0.00000 0.00214 2.19493 A99 1.88798 -0.00005 0.00007 0.00000 0.00007 1.88805 A100 2.25703 0.00010 -0.00066 0.00000 -0.00066 2.25637 A101 1.89901 0.00001 0.00028 0.00000 0.00028 1.89929 A102 2.12614 -0.00011 0.00030 0.00000 0.00030 2.12644 A103 2.05358 0.00005 -0.00000 0.00000 -0.00000 2.05358 A104 2.11919 0.00007 -0.00071 0.00000 -0.00071 2.11849 A105 2.11041 -0.00012 0.00070 0.00000 0.00070 2.11112 A106 2.11783 -0.00000 -0.00024 0.00000 -0.00024 2.11759 A107 2.07879 0.00002 0.00029 0.00000 0.00029 2.07908 A108 2.08656 -0.00001 -0.00005 0.00000 -0.00005 2.08651 A109 2.10571 0.00000 0.00018 0.00000 0.00018 2.10588 A110 2.08620 0.00000 -0.00007 0.00000 -0.00007 2.08612 A111 2.09123 -0.00000 -0.00011 0.00000 -0.00011 2.09112 A112 2.07679 0.00003 0.00004 0.00000 0.00004 2.07684 A113 2.10492 -0.00005 -0.00025 0.00000 -0.00025 2.10467 A114 2.10142 0.00001 0.00021 0.00000 0.00021 2.10163 A115 2.08585 0.00003 -0.00033 0.00000 -0.00033 2.08553 A116 1.86947 -0.00000 -0.00035 0.00000 -0.00035 1.86912 A117 2.32739 -0.00002 0.00062 0.00000 0.00062 2.32801 A118 1.86978 0.00006 0.00017 0.00000 0.00017 1.86995 A119 2.32624 -0.00010 -0.00022 0.00000 -0.00021 2.32602 A120 2.08716 0.00004 0.00004 0.00000 0.00004 2.08720 A121 1.89786 -0.00002 -0.00026 0.00000 -0.00026 1.89760 A122 2.26098 0.00007 0.00035 0.00000 0.00035 2.26133 A123 2.12412 -0.00005 -0.00004 0.00000 -0.00004 2.12408 A124 2.05422 0.00002 -0.00005 0.00000 -0.00005 2.05417 A125 2.12394 -0.00002 -0.00023 0.00000 -0.00023 2.12371 A126 2.10503 0.00000 0.00028 0.00000 0.00028 2.10531 A127 2.11845 0.00001 0.00008 0.00000 0.00008 2.11853 A128 2.07825 -0.00000 -0.00001 0.00000 -0.00001 2.07824 A129 2.08648 -0.00001 -0.00007 0.00000 -0.00007 2.08641 A130 2.10506 -0.00001 0.00000 0.00000 0.00000 2.10506 A131 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A132 2.09191 0.00000 -0.00003 0.00000 -0.00003 2.09188 A133 2.07734 -0.00000 -0.00003 0.00000 -0.00003 2.07731 A134 2.10109 -0.00001 -0.00007 0.00000 -0.00007 2.10103 A135 2.10475 0.00001 0.00010 0.00000 0.00010 2.10485 A136 2.19884 -0.00044 -0.00006 0.00000 -0.00006 2.19878 A137 2.19964 0.00038 -0.00045 0.00000 -0.00045 2.19919 A138 1.88470 0.00006 0.00051 0.00000 0.00051 1.88521 A139 2.26338 -0.00013 -0.00046 0.00000 -0.00046 2.26292 A140 1.90049 0.00003 -0.00014 0.00000 -0.00014 1.90034 A141 2.11862 0.00009 0.00064 0.00000 0.00064 2.11926 A142 2.05783 -0.00005 -0.00032 0.00000 -0.00032 2.05751 A143 2.12264 0.00002 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3.12606 -0.00004 -0.00218 0.00000 -0.00218 3.12388 D256 -0.03096 -0.00004 -0.00280 0.00000 -0.00280 -0.03375 D257 0.00013 0.00001 0.00126 0.00000 0.00126 0.00139 D258 3.10537 -0.00004 0.00206 0.00000 0.00206 3.10744 D259 -3.12849 0.00001 0.00177 0.00000 0.00177 -3.12672 D260 -0.02325 -0.00003 0.00258 0.00000 0.00258 -0.02067 D261 -3.11838 0.00002 -0.00055 0.00000 -0.00055 -3.11893 D262 0.01734 0.00002 0.00012 0.00000 0.00012 0.01746 D263 0.00624 0.00001 -0.00123 0.00000 -0.00123 0.00500 D264 -3.14124 0.00001 -0.00056 0.00000 -0.00056 3.14139 D265 3.12049 -0.00002 -0.00097 0.00000 -0.00097 3.11952 D266 -0.00852 -0.00002 -0.00392 0.00000 -0.00392 -0.01244 D267 0.02359 0.00004 -0.00198 0.00000 -0.00198 0.02161 D268 -3.10542 0.00004 -0.00492 0.00000 -0.00492 -3.11034 D269 -0.00768 -0.00001 0.00011 0.00000 0.00011 -0.00758 D270 3.13795 -0.00001 -0.00039 0.00000 -0.00039 3.13756 D271 3.12148 -0.00002 0.00301 0.00000 0.00301 3.12449 D272 -0.01608 -0.00002 0.00252 0.00000 0.00252 -0.01356 D273 -0.00879 -0.00001 0.00120 0.00000 0.00120 -0.00759 D274 3.14062 0.00000 0.00052 0.00000 0.00052 3.14113 D275 3.12874 -0.00001 0.00170 0.00000 0.00170 3.13044 D276 -0.00504 0.00000 0.00102 0.00000 0.00102 -0.00402 D277 0.00936 0.00002 -0.00061 0.00000 -0.00061 0.00876 D278 -3.12633 0.00001 -0.00128 0.00000 -0.00128 -3.12762 D279 -3.14006 0.00000 0.00007 0.00000 0.00007 -3.13999 D280 0.00742 -0.00000 -0.00060 0.00000 -0.00060 0.00682 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.113480 0.001800 NO RMS Displacement 0.021909 0.001200 NO Predicted change in Energy=-2.858938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663648 -0.000473 -0.000520 2 6 0 -0.050436 1.199252 -0.208573 3 6 0 -1.458038 1.180675 -0.230014 4 6 0 -2.171003 0.001467 0.001207 5 6 0 -1.459404 -1.178565 0.232494 6 6 0 -0.051821 -1.199108 0.209417 7 7 0 0.606212 -2.425114 0.439868 8 6 0 0.542945 -3.560941 -0.388548 9 6 0 -0.059346 -3.717908 -1.633142 10 6 0 0.049217 -4.957903 -2.251605 11 6 0 0.745796 -6.014930 -1.650249 12 6 0 1.347564 -5.850073 -0.410084 13 6 0 1.245969 -4.615024 0.233335 14 6 0 1.727403 -4.115791 1.503088 15 6 0 1.306211 -2.772646 1.607507 16 6 0 1.542572 -2.017032 2.749777 17 6 0 2.247661 -2.617633 3.786419 18 6 0 2.697324 -3.941507 3.690815 19 6 0 2.435903 -4.697881 2.555919 20 1 0 2.767274 -5.727714 2.491106 21 1 0 3.245037 -4.380330 4.516248 22 1 0 2.449275 -2.048441 4.686228 23 1 0 1.191352 -0.997835 2.833636 24 1 0 1.886952 -6.667325 0.054382 25 1 0 0.813616 -6.968450 -2.160192 26 1 0 -0.414933 -5.106016 -3.219564 27 1 0 -0.595139 -2.908222 -2.111548 28 6 0 -2.185763 -2.363624 0.569423 29 7 0 -2.779055 -3.305764 0.863148 30 7 0 -3.582115 0.002243 0.000887 31 6 0 -4.399917 0.412098 1.062522 32 6 0 -4.038790 0.880504 2.321539 33 6 0 -5.063708 1.212840 3.200099 34 6 0 -6.410503 1.077690 2.834628 35 6 0 -6.761077 0.602759 1.577553 36 6 0 -5.750355 0.263178 0.675746 37 6 0 -5.750127 -0.255795 -0.675859 38 6 0 -4.399562 -0.406495 -1.061463 39 6 0 -4.037961 -0.875208 -2.320237 40 6 0 -5.062545 -1.206084 -3.199734 41 6 0 -6.409476 -1.069196 -2.835416 42 6 0 -6.760513 -0.593937 -1.578591 43 1 0 -7.802889 -0.485178 -1.302398 44 1 0 -7.183472 -1.335688 -3.545178 45 1 0 -4.811751 -1.575491 -4.187158 46 1 0 -2.999799 -0.979076 -2.609599 47 1 0 -7.803354 0.495392 1.300438 48 1 0 -7.184766 1.345312 3.543672 49 1 0 -4.813291 1.582061 4.187687 50 1 0 -3.000745 0.983066 2.611779 51 6 0 -2.182992 2.366947 -0.565695 52 7 0 -2.775109 3.310059 -0.858670 53 7 0 0.608859 2.424752 -0.438173 54 6 0 1.305588 2.774131 -1.607112 55 6 0 1.535468 2.021483 -2.752583 56 6 0 2.238658 2.623233 -3.789849 57 6 0 2.692587 3.945471 -3.691621 58 6 0 2.437144 4.699151 -2.553556 59 6 0 1.730615 4.115848 -1.500074 60 6 0 1.254339 4.612551 -0.227376 61 6 0 0.550619 3.558366 0.393563 62 6 0 -0.047591 3.713089 1.640384 63 6 0 0.065772 4.951018 2.262119 64 6 0 0.763155 6.008108 1.661788 65 6 0 1.360850 5.845450 0.419359 66 1 0 1.900807 6.662773 -0.044319 67 1 0 0.834768 6.959974 2.174298 68 1 0 -0.395159 5.097436 3.231871 69 1 0 -0.583959 2.903277 2.117937 70 1 0 2.771518 5.727893 -2.486834 71 1 0 3.238656 4.385298 -4.517609 72 1 0 2.435180 2.056392 -4.692263 73 1 0 1.179954 1.003994 -2.838460 74 7 0 2.077294 -0.001629 -0.002384 75 6 0 2.901915 -0.632374 -0.951406 76 6 0 2.555472 -1.342480 -2.096003 77 6 0 3.583148 -1.847166 -2.883813 78 6 0 4.928217 -1.643392 -2.547418 79 6 0 5.269000 -0.918234 -1.413962 80 6 0 4.251759 -0.403638 -0.607591 81 6 0 4.254305 0.395478 0.596884 82 6 0 2.905915 0.627565 0.944173 83 6 0 2.564215 1.339086 2.089285 84 6 0 3.595165 1.841480 2.874271 85 6 0 4.938861 1.634100 2.534585 86 6 0 5.274924 0.907747 1.400483 87 1 0 6.313642 0.735470 1.143393 88 1 0 5.719362 2.039379 3.167475 89 1 0 3.350246 2.402063 3.768804 90 1 0 1.532783 1.494013 2.373087 91 1 0 6.308805 -0.748576 -1.159530 92 1 0 5.706081 -2.050409 -3.182435 93 1 0 3.334545 -2.406717 -3.777975 94 1 0 1.522955 -1.494490 -2.377427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531917 0.0437513 0.0332207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.3200323118 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.3019304840 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000209 0.000224 -0.000522 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161318667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2581 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-14 for 2768 2767. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740191 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096380 0.000052891 0.000012521 2 6 -0.000009193 -0.000096651 -0.000018701 3 6 0.000062307 -0.000089079 0.000017441 4 6 -0.000032992 0.000002481 0.000010532 5 6 0.000059694 0.000076621 -0.000002852 6 6 -0.000028537 0.000026238 0.000028866 7 7 -0.000013132 0.000051044 -0.000014229 8 6 -0.000009764 -0.000031125 0.000023659 9 6 0.000005707 -0.000001743 -0.000003959 10 6 -0.000006762 -0.000000038 0.000003481 11 6 -0.000002175 0.000003147 0.000001894 12 6 -0.000000563 -0.000003511 -0.000005219 13 6 0.000017123 0.000019925 0.000012687 14 6 -0.000012736 -0.000011256 -0.000001101 15 6 -0.000011373 0.000000417 0.000038701 16 6 -0.000020987 0.000017183 -0.000024048 17 6 0.000006253 0.000023524 0.000002861 18 6 0.000004379 -0.000004122 0.000012128 19 6 0.000011575 0.000001999 -0.000007116 20 1 -0.000006938 0.000001328 -0.000004274 21 1 -0.000001895 -0.000004015 0.000000699 22 1 -0.000001882 -0.000006873 -0.000000952 23 1 0.000001113 -0.000123488 -0.000061827 24 1 -0.000005167 0.000001895 0.000002423 25 1 0.000003936 -0.000000597 0.000000268 26 1 0.000005902 -0.000001409 -0.000001979 27 1 -0.000027842 -0.000002806 0.000004690 28 6 0.000005344 -0.000042473 -0.000010456 29 7 -0.000000442 0.000025814 0.000000961 30 7 0.000037425 -0.000004175 -0.000018760 31 6 -0.000021985 -0.000032064 0.000007008 32 6 0.000000835 0.000002933 -0.000002282 33 6 -0.000001038 0.000000632 -0.000000702 34 6 -0.000001816 0.000003364 0.000000838 35 6 -0.000000970 0.000006415 0.000003437 36 6 0.000013534 -0.000016486 -0.000007203 37 6 0.000013870 0.000016695 0.000005129 38 6 -0.000027307 0.000034161 0.000001901 39 6 -0.000002091 -0.000010237 0.000002595 40 6 -0.000000904 -0.000000382 0.000000590 41 6 -0.000001352 -0.000002808 -0.000002459 42 6 -0.000002344 -0.000006459 -0.000003772 43 1 0.000001116 -0.000000806 0.000001062 44 1 0.000000656 0.000002759 0.000001778 45 1 0.000002681 0.000000239 0.000001115 46 1 0.000002055 -0.000001648 -0.000001929 47 1 0.000000766 0.000000436 -0.000002341 48 1 0.000000152 -0.000002629 -0.000002964 49 1 0.000002009 -0.000000287 -0.000001948 50 1 -0.000001412 0.000002405 0.000002834 51 6 -0.000017257 0.000054174 0.000013789 52 7 -0.000000963 -0.000017261 -0.000013751 53 7 -0.000013356 0.000020303 0.000058333 54 6 -0.000002422 0.000000178 -0.000062664 55 6 -0.000031639 -0.000002906 0.000039500 56 6 0.000007972 -0.000025507 -0.000002572 57 6 0.000005589 0.000006896 -0.000012227 58 6 0.000016328 -0.000005222 0.000008264 59 6 -0.000013194 0.000022456 -0.000003379 60 6 0.000015711 -0.000019504 -0.000003591 61 6 -0.000015309 0.000004629 -0.000037585 62 6 0.000028928 0.000033266 0.000013033 63 6 -0.000007190 0.000001643 -0.000002886 64 6 -0.000003702 -0.000001266 -0.000003060 65 6 0.000001343 0.000005511 0.000007066 66 1 -0.000005660 -0.000001502 -0.000002429 67 1 0.000003097 0.000000877 -0.000000180 68 1 0.000006146 0.000002130 0.000001675 69 1 -0.000004557 0.000012731 0.000005785 70 1 -0.000007252 -0.000001398 0.000006247 71 1 -0.000003509 0.000003528 -0.000001310 72 1 -0.000003763 0.000007537 0.000001323 73 1 -0.000039164 0.000011357 -0.000030838 74 7 0.000005434 0.000016564 0.000001371 75 6 -0.000002000 -0.000010638 -0.000007600 76 6 0.000017574 0.000033276 0.000033863 77 6 0.000004228 0.000000798 0.000004630 78 6 0.000000967 0.000002396 -0.000003444 79 6 0.000012389 0.000016908 0.000008083 80 6 -0.000003083 -0.000008271 -0.000006899 81 6 -0.000000820 0.000012892 0.000010119 82 6 -0.000005679 -0.000000046 0.000001497 83 6 -0.000014892 -0.000000227 -0.000005782 84 6 0.000003619 -0.000005236 -0.000007339 85 6 0.000001354 0.000000271 0.000005626 86 6 -0.000001663 -0.000015598 -0.000002941 87 1 -0.000002464 0.000005793 -0.000003789 88 1 0.000000013 -0.000000818 -0.000002038 89 1 -0.000004236 0.000002121 -0.000000252 90 1 -0.000029552 -0.000018456 -0.000004390 91 1 -0.000002446 -0.000006572 0.000004098 92 1 0.000000308 -0.000000360 0.000002516 93 1 -0.000004879 -0.000001101 0.000001923 94 1 0.000008435 -0.000013727 -0.000008818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123488 RMS 0.000020354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216879 RMS 0.000030144 Search for a local minimum. Step number 20 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.15D-05 DEPred=-2.86D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 8.4090D-02 1.5404D-01 Trust test= 7.51D-01 RLast= 5.13D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00549 0.00704 0.01096 0.01584 0.01624 Eigenvalues --- 0.01631 0.01635 0.01712 0.01754 0.01762 Eigenvalues --- 0.01763 0.01769 0.01770 0.01813 0.01834 Eigenvalues --- 0.01874 0.01886 0.01896 0.01896 0.01899 Eigenvalues --- 0.01910 0.01921 0.01930 0.01934 0.01938 Eigenvalues --- 0.01948 0.01956 0.01965 0.01979 0.01980 Eigenvalues --- 0.01982 0.01998 0.02048 0.02074 0.02085 Eigenvalues --- 0.02101 0.02113 0.02122 0.02123 0.02123 Eigenvalues --- 0.02125 0.02126 0.02127 0.02128 0.02145 Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02167 Eigenvalues --- 0.02178 0.02189 0.02194 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02204 Eigenvalues --- 0.02206 0.02208 0.02209 0.02210 0.02211 Eigenvalues --- 0.02213 0.02213 0.02214 0.02217 0.02218 Eigenvalues --- 0.02221 0.02249 0.02262 0.02417 0.02568 Eigenvalues --- 0.02750 0.03985 0.04999 0.05008 0.05017 Eigenvalues --- 0.06032 0.07155 0.09424 0.15841 0.15913 Eigenvalues --- 0.15960 0.15993 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16012 0.16041 0.16145 0.16182 Eigenvalues --- 0.21974 0.21992 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22021 0.22564 0.22592 Eigenvalues --- 0.22595 0.22597 0.22597 0.22614 0.22618 Eigenvalues --- 0.22766 0.23570 0.23965 0.24203 0.24463 Eigenvalues --- 0.24487 0.24494 0.24523 0.24537 0.24637 Eigenvalues --- 0.24760 0.24833 0.24940 0.24958 0.24972 Eigenvalues --- 0.24979 0.24984 0.24995 0.24996 0.24997 Eigenvalues --- 0.24999 0.25003 0.25013 0.25021 0.25127 Eigenvalues --- 0.25601 0.27019 0.29269 0.32656 0.33651 Eigenvalues --- 0.35535 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35703 0.35769 0.35770 0.35842 0.35960 Eigenvalues --- 0.35980 0.36077 0.36453 0.36522 0.36568 Eigenvalues --- 0.36577 0.36665 0.37524 0.38027 0.39946 Eigenvalues --- 0.40102 0.40450 0.40493 0.40628 0.40789 Eigenvalues --- 0.40887 0.41375 0.41863 0.42147 0.42677 Eigenvalues --- 0.42736 0.42771 0.42807 0.42818 0.42862 Eigenvalues --- 0.42934 0.42983 0.43107 0.43253 0.43349 Eigenvalues --- 0.43611 0.43639 0.43738 0.43867 0.43881 Eigenvalues --- 0.44019 0.44261 0.44589 0.44627 0.44636 Eigenvalues --- 0.44654 0.44703 0.44779 0.44900 0.44952 Eigenvalues --- 0.45188 0.45618 0.46048 0.46294 0.46306 Eigenvalues --- 0.46309 0.46317 0.46331 0.46341 0.46413 Eigenvalues --- 0.46478 0.46991 0.46998 0.47014 0.47039 Eigenvalues --- 0.47041 0.47050 0.47080 0.47086 0.47401 Eigenvalues --- 0.47410 0.47431 0.47459 0.47470 0.47490 Eigenvalues --- 0.47523 0.48548 0.50725 0.56978 1.31611 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.84646931D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61784 0.02273 0.35015 -0.42097 0.10804 RFO-DIIS coefs: 0.01779 0.30442 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00700870 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66749 -0.00007 -0.00023 -0.00002 -0.00025 2.66724 R2 2.66759 -0.00001 -0.00024 -0.00006 -0.00031 2.66729 R3 2.67141 0.00002 -0.00013 0.00003 -0.00010 2.67130 R4 2.66052 0.00003 -0.00007 0.00005 -0.00002 2.66050 R5 2.66528 0.00009 0.00024 0.00002 0.00025 2.66553 R6 2.64042 -0.00002 0.00003 0.00001 0.00004 2.64046 R7 2.70269 0.00002 0.00005 0.00001 0.00007 2.70276 R8 2.64044 -0.00003 0.00002 -0.00000 0.00002 2.64047 R9 2.66661 0.00001 -0.00003 -0.00001 -0.00004 2.66657 R10 2.66059 0.00006 -0.00009 0.00002 -0.00007 2.66052 R11 2.70269 0.00002 0.00005 0.00001 0.00006 2.70276 R12 2.66525 0.00010 0.00025 -0.00001 0.00024 2.66550 R13 2.65934 0.00005 -0.00012 0.00006 -0.00006 2.65927 R14 2.65515 0.00012 -0.00017 -0.00004 -0.00021 2.65495 R15 2.62965 -0.00000 -0.00002 -0.00001 -0.00003 2.62961 R16 2.66717 -0.00003 0.00012 -0.00001 0.00011 2.66728 R17 2.62656 0.00000 0.00002 -0.00000 0.00002 2.62658 R18 2.04539 -0.00001 -0.00003 -0.00002 -0.00005 2.04534 R19 2.64842 -0.00001 0.00001 -0.00000 0.00001 2.64844 R20 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R21 2.62346 -0.00001 -0.00000 -0.00001 -0.00001 2.62346 R22 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R23 2.63863 -0.00000 -0.00002 -0.00000 -0.00002 2.63860 R24 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R25 2.73409 -0.00004 -0.00002 -0.00001 -0.00002 2.73407 R26 2.66736 0.00003 -0.00004 -0.00002 -0.00006 2.66729 R27 2.63835 0.00001 0.00003 0.00000 0.00003 2.63839 R28 2.62638 0.00005 -0.00006 -0.00002 -0.00008 2.62630 R29 2.62699 -0.00002 -0.00003 -0.00002 -0.00005 2.62694 R30 2.04331 -0.00011 -0.00010 -0.00006 -0.00016 2.04315 R31 2.64830 -0.00003 0.00003 0.00001 0.00004 2.64834 R32 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R33 2.62422 -0.00004 0.00001 -0.00000 0.00001 2.62424 R34 2.04745 0.00000 0.00001 0.00000 0.00001 2.04746 R35 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R36 2.17598 -0.00002 -0.00002 -0.00000 -0.00002 2.17595 R37 2.64821 -0.00002 0.00003 0.00002 0.00004 2.64826 R38 2.64823 -0.00001 0.00002 0.00002 0.00004 2.64827 R39 2.62865 0.00000 -0.00001 0.00000 -0.00000 2.62865 R40 2.66944 0.00001 0.00001 -0.00000 0.00001 2.66945 R41 2.62718 0.00000 0.00000 -0.00000 -0.00000 2.62718 R42 2.04605 0.00000 -0.00000 -0.00000 -0.00000 2.04605 R43 2.64946 -0.00000 -0.00001 -0.00000 -0.00002 2.64944 R44 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R45 2.62441 0.00000 -0.00000 -0.00000 -0.00000 2.62440 R46 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R47 2.63895 0.00000 -0.00000 -0.00000 -0.00001 2.63894 R48 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R49 2.73597 0.00000 -0.00001 0.00000 -0.00001 2.73596 R50 2.66942 0.00002 0.00002 -0.00000 0.00001 2.66943 R51 2.63896 -0.00000 -0.00001 -0.00000 -0.00001 2.63895 R52 2.62866 0.00001 -0.00001 0.00000 -0.00000 2.62866 R53 2.62717 0.00000 0.00000 -0.00000 -0.00000 2.62717 R54 2.04606 -0.00000 -0.00000 -0.00001 -0.00001 2.04605 R55 2.64945 -0.00000 -0.00001 -0.00000 -0.00001 2.64944 R56 2.04786 0.00000 -0.00000 -0.00000 -0.00000 2.04786 R57 2.62441 0.00000 -0.00000 -0.00000 -0.00000 2.62441 R58 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R59 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R60 2.17598 -0.00002 -0.00002 -0.00000 -0.00002 2.17595 R61 2.65499 -0.00000 -0.00014 -0.00004 -0.00018 2.65481 R62 2.65925 0.00007 -0.00009 0.00007 -0.00003 2.65923 R63 2.62626 0.00002 -0.00003 -0.00001 -0.00004 2.62622 R64 2.66733 -0.00001 -0.00004 -0.00002 -0.00006 2.66727 R65 2.62699 -0.00002 -0.00003 -0.00002 -0.00006 2.62693 R66 2.04322 -0.00002 -0.00006 -0.00003 -0.00009 2.04312 R67 2.64832 -0.00000 0.00003 0.00000 0.00004 2.64836 R68 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R69 2.62425 -0.00001 0.00001 -0.00000 0.00001 2.62426 R70 2.04745 0.00000 0.00001 0.00000 0.00001 2.04746 R71 2.63835 0.00001 0.00003 0.00000 0.00003 2.63839 R72 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R73 2.73411 -0.00002 -0.00002 -0.00000 -0.00002 2.73409 R74 2.66719 0.00002 0.00012 0.00000 0.00012 2.66731 R75 2.63862 -0.00000 -0.00002 -0.00000 -0.00002 2.63860 R76 2.62961 0.00001 -0.00001 0.00000 -0.00001 2.62960 R77 2.62657 0.00001 0.00002 0.00000 0.00002 2.62659 R78 2.04540 -0.00002 -0.00003 -0.00001 -0.00004 2.04535 R79 2.64843 -0.00001 0.00001 -0.00001 0.00001 2.64844 R80 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R81 2.62347 -0.00001 -0.00000 -0.00000 -0.00001 2.62347 R82 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R83 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R84 2.65806 -0.00001 -0.00025 0.00002 -0.00022 2.65784 R85 2.65805 0.00004 -0.00024 -0.00000 -0.00024 2.65781 R86 2.62827 0.00002 -0.00001 0.00002 0.00001 2.62828 R87 2.66753 -0.00002 0.00004 -0.00001 0.00004 2.66757 R88 2.62629 -0.00000 -0.00001 -0.00001 -0.00002 2.62627 R89 2.04265 0.00001 0.00002 0.00000 0.00002 2.04267 R90 2.64824 -0.00000 0.00005 -0.00001 0.00004 2.64828 R91 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04792 R92 2.62305 0.00000 0.00002 -0.00001 0.00001 2.62307 R93 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R94 2.63874 -0.00000 0.00003 -0.00000 0.00003 2.63876 R95 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R96 2.73152 -0.00000 0.00007 0.00000 0.00008 2.73160 R97 2.66755 0.00003 0.00005 0.00001 0.00005 2.66760 R98 2.63876 0.00000 0.00002 0.00000 0.00002 2.63878 R99 2.62822 -0.00000 0.00001 0.00000 0.00001 2.62822 R100 2.62629 0.00000 -0.00001 0.00000 -0.00001 2.62628 R101 2.04265 -0.00003 0.00001 -0.00001 0.00000 2.04265 R102 2.64825 -0.00001 0.00004 0.00000 0.00004 2.64830 R103 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R104 2.62306 -0.00001 0.00002 -0.00000 0.00002 2.62307 R105 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R106 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 A1 2.07968 0.00003 -0.00009 0.00003 -0.00006 2.07962 A2 2.10178 -0.00000 0.00002 0.00013 0.00015 2.10192 A3 2.10173 -0.00003 0.00007 -0.00016 -0.00009 2.10164 A4 2.09071 -0.00001 0.00011 -0.00004 0.00008 2.09079 A5 2.12471 -0.00003 -0.00026 0.00004 -0.00022 2.12449 A6 2.06729 0.00004 0.00012 0.00000 0.00012 2.06741 A7 2.11621 0.00000 0.00001 0.00002 0.00003 2.11624 A8 2.09372 -0.00004 -0.00024 -0.00005 -0.00029 2.09344 A9 2.07168 0.00003 0.00025 0.00003 0.00028 2.07196 A10 2.07175 -0.00001 -0.00015 -0.00003 -0.00018 2.07157 A11 2.10570 0.00003 0.00008 0.00005 0.00013 2.10583 A12 2.10573 -0.00002 0.00007 -0.00002 0.00005 2.10578 A13 2.11621 0.00001 0.00001 0.00001 0.00002 2.11623 A14 2.07159 -0.00001 0.00027 0.00002 0.00029 2.07188 A15 2.09384 0.00000 -0.00027 -0.00003 -0.00030 2.09354 A16 2.09066 -0.00004 0.00012 0.00001 0.00012 2.09079 A17 2.12461 0.00000 -0.00020 -0.00006 -0.00026 2.12435 A18 2.06741 0.00004 0.00007 0.00005 0.00013 2.06754 A19 2.19499 -0.00013 0.00059 0.00005 0.00065 2.19563 A20 2.19351 0.00019 -0.00061 0.00001 -0.00059 2.19292 A21 1.88806 -0.00006 0.00000 -0.00003 -0.00003 1.88803 A22 2.26141 -0.00001 0.00010 0.00002 0.00012 2.26153 A23 1.89759 0.00003 -0.00008 -0.00001 -0.00008 1.89751 A24 2.12401 -0.00002 -0.00001 -0.00001 -0.00002 2.12399 A25 2.05420 0.00001 -0.00002 0.00001 -0.00002 2.05419 A26 2.12374 -0.00001 -0.00006 -0.00001 -0.00007 2.12366 A27 2.10525 -0.00001 0.00008 0.00000 0.00009 2.10533 A28 2.11854 -0.00000 0.00003 0.00000 0.00003 2.11857 A29 2.07823 0.00000 -0.00000 0.00000 -0.00000 2.07823 A30 2.08642 -0.00000 -0.00003 -0.00000 -0.00003 2.08638 A31 2.10504 -0.00001 0.00000 -0.00000 -0.00000 2.10504 A32 2.08625 0.00000 0.00001 0.00000 0.00001 2.08627 A33 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A34 2.07732 -0.00000 -0.00001 -0.00001 -0.00002 2.07730 A35 2.10485 0.00000 0.00003 0.00001 0.00004 2.10489 A36 2.10102 -0.00000 -0.00002 -0.00000 -0.00002 2.10100 A37 2.08724 0.00002 0.00001 0.00001 0.00003 2.08727 A38 1.86997 0.00002 0.00004 0.00002 0.00006 1.87003 A39 2.32595 -0.00004 -0.00006 -0.00003 -0.00009 2.32586 A40 1.86918 0.00002 -0.00013 -0.00003 -0.00016 1.86902 A41 2.32788 -0.00005 0.00023 0.00003 0.00026 2.32814 A42 2.08561 0.00004 -0.00012 -0.00001 -0.00013 2.08548 A43 1.89922 -0.00001 0.00012 0.00005 0.00017 1.89939 A44 2.25656 0.00011 -0.00027 -0.00004 -0.00030 2.25625 A45 2.12633 -0.00010 0.00011 -0.00001 0.00010 2.12643 A46 2.05359 0.00005 0.00002 0.00004 0.00005 2.05364 A47 2.11878 0.00002 -0.00032 -0.00011 -0.00043 2.11835 A48 2.11082 -0.00007 0.00030 0.00007 0.00037 2.11119 A49 2.11766 0.00000 -0.00010 -0.00003 -0.00013 2.11752 A50 2.07903 0.00000 0.00010 0.00003 0.00012 2.07915 A51 2.08649 -0.00001 0.00000 0.00000 0.00001 2.08650 A52 2.10584 -0.00001 0.00006 0.00000 0.00006 2.10591 A53 2.08614 0.00001 -0.00003 0.00000 -0.00003 2.08612 A54 2.09114 0.00000 -0.00003 -0.00001 -0.00004 2.09110 A55 2.07685 0.00002 0.00001 0.00000 0.00002 2.07686 A56 2.10161 0.00000 0.00007 0.00001 0.00008 2.10170 A57 2.10468 -0.00002 -0.00009 -0.00002 -0.00010 2.10457 A58 2.19390 -0.00001 -0.00004 0.00004 -0.00000 2.19390 A59 2.19361 0.00000 0.00005 -0.00002 0.00003 2.19364 A60 1.89567 0.00001 -0.00001 -0.00002 -0.00003 1.89564 A61 2.25577 -0.00000 0.00003 0.00000 0.00003 2.25581 A62 1.89614 0.00001 0.00000 0.00001 0.00001 1.89615 A63 2.13118 -0.00000 -0.00003 -0.00001 -0.00004 2.13114 A64 2.05001 0.00000 0.00002 0.00001 0.00003 2.05004 A65 2.12166 -0.00000 -0.00002 -0.00002 -0.00004 2.12162 A66 2.11152 0.00000 -0.00000 0.00001 0.00001 2.11152 A67 2.11812 -0.00000 -0.00001 -0.00000 -0.00001 2.11811 A68 2.07945 0.00000 0.00000 0.00001 0.00001 2.07946 A69 2.08562 -0.00000 0.00000 -0.00001 -0.00000 2.08561 A70 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10761 A71 2.08527 -0.00000 0.00000 -0.00001 -0.00000 2.08526 A72 2.09030 0.00000 0.00000 0.00000 0.00001 2.09031 A73 2.07715 0.00000 0.00000 -0.00000 0.00000 2.07715 A74 2.10374 -0.00000 -0.00001 -0.00000 -0.00001 2.10373 A75 2.10229 0.00000 0.00000 0.00000 0.00000 2.10230 A76 2.08227 -0.00000 0.00001 0.00001 0.00002 2.08229 A77 1.86842 -0.00001 0.00000 0.00000 0.00000 1.86842 A78 2.33248 0.00001 -0.00001 -0.00001 -0.00002 2.33246 A79 1.86840 -0.00000 0.00001 0.00000 0.00001 1.86841 A80 2.33251 0.00000 -0.00002 -0.00001 -0.00002 2.33248 A81 2.08227 -0.00000 0.00001 0.00001 0.00002 2.08228 A82 1.89615 -0.00000 -0.00000 0.00001 0.00000 1.89616 A83 2.25576 0.00001 0.00004 0.00000 0.00004 2.25579 A84 2.13117 -0.00000 -0.00003 -0.00001 -0.00004 2.13114 A85 2.05002 -0.00000 0.00002 0.00001 0.00003 2.05005 A86 2.12166 -0.00000 -0.00002 -0.00002 -0.00004 2.12161 A87 2.11151 0.00000 0.00000 0.00001 0.00001 2.11152 A88 2.11811 0.00000 -0.00000 -0.00001 -0.00001 2.11810 A89 2.07945 0.00000 0.00000 0.00001 0.00001 2.07946 A90 2.08562 -0.00000 0.00000 -0.00001 -0.00000 2.08562 A91 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10761 A92 2.08526 -0.00000 0.00000 -0.00001 -0.00000 2.08526 A93 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A94 2.07715 0.00000 0.00000 -0.00000 0.00000 2.07716 A95 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A96 2.10373 -0.00000 -0.00000 -0.00000 -0.00000 2.10373 A97 2.19362 -0.00005 -0.00069 0.00003 -0.00066 2.19296 A98 2.19493 0.00007 0.00065 0.00003 0.00069 2.19562 A99 1.88805 -0.00002 0.00001 -0.00002 -0.00001 1.88804 A100 2.25637 -0.00001 -0.00023 -0.00006 -0.00028 2.25608 A101 1.89929 0.00003 0.00011 0.00005 0.00016 1.89945 A102 2.12644 -0.00002 0.00009 -0.00000 0.00009 2.12653 A103 2.05358 0.00002 0.00001 0.00004 0.00005 2.05363 A104 2.11849 -0.00002 -0.00025 -0.00014 -0.00038 2.11811 A105 2.11112 0.00000 0.00023 0.00010 0.00033 2.11145 A106 2.11759 -0.00001 -0.00008 -0.00004 -0.00012 2.11747 A107 2.07908 0.00001 0.00008 0.00004 0.00012 2.07920 A108 2.08651 -0.00000 -0.00000 -0.00000 -0.00000 2.08651 A109 2.10588 0.00000 0.00005 0.00001 0.00006 2.10595 A110 2.08612 -0.00000 -0.00002 -0.00000 -0.00002 2.08610 A111 2.09112 -0.00000 -0.00003 -0.00001 -0.00004 2.09108 A112 2.07684 0.00001 0.00002 0.00001 0.00002 2.07686 A113 2.10467 -0.00002 -0.00008 -0.00002 -0.00011 2.10456 A114 2.10163 0.00001 0.00007 0.00002 0.00008 2.10172 A115 2.08553 -0.00000 -0.00011 -0.00002 -0.00012 2.08541 A116 1.86912 -0.00001 -0.00012 -0.00003 -0.00014 1.86897 A117 2.32801 0.00001 0.00020 0.00004 0.00025 2.32826 A118 1.86995 0.00002 0.00005 0.00002 0.00008 1.87002 A119 2.32602 -0.00004 -0.00008 -0.00004 -0.00012 2.32590 A120 2.08720 0.00002 0.00002 0.00001 0.00004 2.08724 A121 1.89760 -0.00002 -0.00008 -0.00001 -0.00010 1.89750 A122 2.26133 0.00005 0.00013 0.00003 0.00017 2.26150 A123 2.12408 -0.00003 -0.00003 -0.00002 -0.00005 2.12403 A124 2.05417 0.00001 -0.00001 0.00001 -0.00000 2.05417 A125 2.12371 -0.00000 -0.00005 -0.00001 -0.00006 2.12365 A126 2.10531 -0.00001 0.00006 -0.00000 0.00006 2.10537 A127 2.11853 0.00001 0.00003 0.00000 0.00004 2.11857 A128 2.07824 -0.00000 -0.00001 0.00000 -0.00000 2.07824 A129 2.08641 -0.00000 -0.00003 -0.00000 -0.00003 2.08638 A130 2.10506 -0.00001 -0.00001 -0.00000 -0.00001 2.10505 A131 2.08625 0.00000 0.00002 0.00000 0.00002 2.08626 A132 2.09188 0.00000 -0.00001 0.00000 -0.00001 2.09187 A133 2.07731 0.00000 -0.00001 0.00000 -0.00001 2.07730 A134 2.10103 -0.00000 -0.00002 -0.00001 -0.00003 2.10100 A135 2.10485 0.00000 0.00003 0.00001 0.00004 2.10488 A136 2.19878 -0.00021 -0.00006 -0.00008 -0.00014 2.19863 A137 2.19919 0.00022 -0.00012 0.00009 -0.00003 2.19916 A138 1.88521 -0.00001 0.00018 -0.00000 0.00018 1.88539 A139 2.26292 -0.00004 -0.00018 -0.00000 -0.00018 2.26274 A140 1.90034 0.00003 -0.00005 0.00000 -0.00005 1.90030 A141 2.11926 0.00002 0.00024 -0.00001 0.00023 2.11949 A142 2.05751 -0.00001 -0.00013 0.00001 -0.00012 2.05739 A143 2.12234 0.00000 -0.00010 -0.00000 -0.00010 2.12224 A144 2.10329 0.00001 0.00023 -0.00001 0.00023 2.10352 A145 2.11866 -0.00001 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-0.00072 -0.00024 -0.00096 3.12316 D255 3.12388 -0.00001 -0.00068 -0.00013 -0.00081 3.12306 D256 -0.03375 -0.00001 -0.00077 -0.00024 -0.00101 -0.03477 D257 0.00139 -0.00000 0.00047 -0.00007 0.00040 0.00179 D258 3.10744 -0.00000 0.00080 -0.00006 0.00074 3.10818 D259 -3.12672 -0.00000 0.00054 0.00002 0.00056 -3.12615 D260 -0.02067 -0.00000 0.00088 0.00003 0.00090 -0.01977 D261 -3.11893 0.00000 -0.00030 0.00008 -0.00022 -3.11915 D262 0.01746 0.00000 -0.00007 0.00009 0.00001 0.01747 D263 0.00500 0.00000 -0.00040 -0.00004 -0.00044 0.00457 D264 3.14139 0.00000 -0.00017 -0.00003 -0.00021 3.14118 D265 3.11952 -0.00000 -0.00027 0.00001 -0.00026 3.11925 D266 -0.01244 0.00000 -0.00126 -0.00005 -0.00131 -0.01376 D267 0.02161 0.00000 -0.00069 0.00001 -0.00068 0.02093 D268 -3.11034 0.00001 -0.00168 -0.00005 -0.00173 -3.11208 D269 -0.00758 -0.00000 0.00005 -0.00003 0.00002 -0.00756 D270 3.13756 -0.00000 -0.00012 -0.00005 -0.00017 3.13739 D271 3.12449 -0.00001 0.00103 0.00003 0.00106 3.12555 D272 -0.01356 -0.00001 0.00086 0.00001 0.00087 -0.01269 D273 -0.00759 -0.00000 0.00042 0.00002 0.00043 -0.00716 D274 3.14113 -0.00000 0.00016 0.00001 0.00016 3.14130 D275 3.13044 -0.00000 0.00058 0.00004 0.00062 3.13106 D276 -0.00402 -0.00000 0.00033 0.00003 0.00035 -0.00367 D277 0.00876 0.00000 -0.00023 0.00002 -0.00021 0.00854 D278 -3.12762 0.00000 -0.00046 0.00001 -0.00044 -3.12806 D279 -3.13999 0.00000 0.00003 0.00003 0.00005 -3.13994 D280 0.00682 -0.00000 -0.00020 0.00002 -0.00018 0.00664 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.038598 0.001800 NO RMS Displacement 0.007010 0.001200 NO Predicted change in Energy=-1.592520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663395 0.000083 0.000088 2 6 0 -0.051222 1.199357 -0.207854 3 6 0 -1.458797 1.180110 -0.229793 4 6 0 -2.171317 0.000461 0.000674 5 6 0 -1.459039 -1.179264 0.231506 6 6 0 -0.051468 -1.198888 0.209081 7 7 0 0.607473 -2.424518 0.439714 8 6 0 0.550016 -3.559056 -0.390835 9 6 0 -0.048222 -3.715839 -1.637385 10 6 0 0.065368 -4.954703 -2.257233 11 6 0 0.762930 -6.010780 -1.655330 12 6 0 1.360404 -5.846206 -0.413057 13 6 0 1.253567 -4.612389 0.231848 14 6 0 1.728677 -4.114285 1.504410 15 6 0 1.303088 -2.772627 1.609666 16 6 0 1.531001 -2.018945 2.754876 17 6 0 2.233121 -2.619397 3.793579 18 6 0 2.687806 -3.941509 3.697045 19 6 0 2.434067 -4.696336 2.559371 20 1 0 2.768925 -5.725014 2.494124 21 1 0 3.233023 -4.380378 4.524110 22 1 0 2.428123 -2.051749 4.695814 23 1 0 1.174448 -1.001752 2.839473 24 1 0 1.900304 -6.662783 0.052005 25 1 0 0.834663 -6.963423 -2.166376 26 1 0 -0.395705 -5.102731 -3.226673 27 1 0 -0.584893 -2.906923 -2.116049 28 6 0 -2.184446 -2.365318 0.567122 29 7 0 -2.777061 -3.308180 0.859848 30 7 0 -3.582406 0.000469 0.000158 31 6 0 -4.400591 0.412180 1.060811 32 6 0 -4.039933 0.883775 2.318771 33 6 0 -5.065151 1.217708 3.196374 34 6 0 -6.411811 1.081005 2.831014 35 6 0 -6.761938 0.602831 1.575045 36 6 0 -5.750902 0.261563 0.674232 37 6 0 -5.750224 -0.260472 -0.676186 38 6 0 -4.399528 -0.411146 -1.061362 39 6 0 -4.037583 -0.882682 -2.318980 40 6 0 -5.061896 -1.216518 -3.197674 41 6 0 -6.408927 -1.079779 -2.833703 42 6 0 -6.760337 -0.601653 -1.578072 43 1 0 -7.802801 -0.493068 -1.302138 44 1 0 -7.182710 -1.348686 -3.542786 45 1 0 -4.810813 -1.588261 -4.184147 46 1 0 -2.999336 -0.986597 -2.608000 47 1 0 -7.804117 0.494286 1.298022 48 1 0 -7.186322 1.349989 3.539273 49 1 0 -4.815085 1.589505 4.183085 50 1 0 -3.001983 0.987676 2.608865 51 6 0 -2.183885 2.366573 -0.564665 52 7 0 -2.776221 3.309831 -0.856678 53 7 0 0.607794 2.425121 -0.437665 54 6 0 1.302504 2.774424 -1.607715 55 6 0 1.528712 2.022075 -2.754087 56 6 0 2.230221 2.623371 -3.792712 57 6 0 2.685864 3.945068 -3.694876 58 6 0 2.433651 4.698646 -2.556020 59 6 0 1.728929 4.115699 -1.501107 60 6 0 1.255178 4.612371 -0.227469 61 6 0 0.551628 3.558557 0.394432 62 6 0 -0.045585 3.713979 1.641638 63 6 0 0.069121 4.951969 2.263033 64 6 0 0.766748 6.008486 1.661972 65 6 0 1.363141 5.845274 0.418993 66 1 0 1.903053 6.662214 -0.045417 67 1 0 0.839346 6.960423 2.174211 68 1 0 -0.391153 5.098974 3.233008 69 1 0 -0.582400 2.904717 2.119568 70 1 0 2.769195 5.727041 -2.489831 71 1 0 3.230592 4.384645 -4.521888 72 1 0 2.423923 2.056799 -4.695902 73 1 0 1.171010 1.005367 -2.839494 74 7 0 2.076986 -0.000504 -0.001342 75 6 0 2.901917 -0.627081 -0.952676 76 6 0 2.555648 -1.333278 -2.099749 77 6 0 3.583565 -1.833714 -2.889938 78 6 0 4.928549 -1.629523 -2.553368 79 6 0 5.269064 -0.908794 -1.417000 80 6 0 4.251623 -0.398737 -0.607979 81 6 0 4.253560 0.394871 0.600183 82 6 0 2.904952 0.624988 0.948049 83 6 0 2.562333 1.331867 2.095763 84 6 0 3.592765 1.831036 2.883474 85 6 0 4.936694 1.624971 2.543820 86 6 0 5.273601 0.903662 1.406742 87 1 0 6.312536 0.732828 1.149560 88 1 0 5.716760 2.027535 3.178979 89 1 0 3.347350 2.388155 3.780036 90 1 0 1.530629 1.486401 2.378795 91 1 0 6.308827 -0.739362 -1.162246 92 1 0 5.706596 -2.033050 -3.190389 93 1 0 3.335325 -2.390318 -3.786041 94 1 0 1.523088 -1.486260 -2.380523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531816 0.0437403 0.0332356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0754845259 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0573761632 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000177 -0.000278 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161054787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 6408 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 4562. Iteration 1 A^-1*A deviation from orthogonality is 9.72D-15 for 2791 2764. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740156 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112226 -0.000008669 -0.000005673 2 6 -0.000010551 -0.000007961 -0.000015805 3 6 0.000023727 -0.000026103 -0.000001216 4 6 -0.000009432 0.000002845 0.000005200 5 6 0.000020333 0.000016146 0.000002861 6 6 0.000000788 0.000008958 -0.000009336 7 7 0.000009922 0.000011414 -0.000008269 8 6 -0.000002391 -0.000014993 0.000009710 9 6 0.000001928 -0.000006342 0.000003183 10 6 -0.000002955 0.000000606 0.000003453 11 6 -0.000000971 0.000001179 0.000004199 12 6 0.000000130 -0.000003377 0.000000556 13 6 0.000009232 0.000008846 0.000005678 14 6 -0.000006176 -0.000005491 0.000002933 15 6 -0.000006025 -0.000000349 0.000018988 16 6 -0.000010319 -0.000013983 -0.000020796 17 6 0.000005404 0.000009361 0.000002963 18 6 0.000001111 -0.000005043 0.000006948 19 6 0.000003734 0.000001053 -0.000000201 20 1 -0.000001924 -0.000000711 0.000000929 21 1 -0.000001179 -0.000003460 0.000002888 22 1 -0.000002312 -0.000004697 0.000000848 23 1 -0.000025837 -0.000006044 0.000021861 24 1 -0.000002120 0.000001017 0.000003965 25 1 0.000001472 0.000000725 0.000003766 26 1 0.000002566 0.000001332 0.000002091 27 1 -0.000005629 -0.000000384 0.000003116 28 6 0.000001240 -0.000009495 -0.000002049 29 7 -0.000000823 0.000001477 0.000002874 30 7 0.000004901 0.000003095 -0.000005700 31 6 -0.000005076 -0.000008532 0.000001208 32 6 -0.000000091 -0.000002371 -0.000001389 33 6 -0.000001281 -0.000001012 -0.000000487 34 6 -0.000000318 -0.000001188 -0.000000673 35 6 -0.000000198 0.000001779 0.000001121 36 6 0.000002396 0.000000065 -0.000001422 37 6 0.000002378 0.000000585 0.000000853 38 6 -0.000006253 0.000007006 0.000001248 39 6 -0.000001063 0.000003131 0.000001152 40 6 -0.000001012 0.000000617 0.000000091 41 6 0.000000267 0.000001478 -0.000000251 42 6 -0.000000266 -0.000001685 -0.000001528 43 1 0.000000418 0.000000864 0.000000313 44 1 0.000000354 0.000002485 0.000000998 45 1 0.000000747 0.000002247 0.000000938 46 1 -0.000000348 0.000000835 -0.000001145 47 1 0.000000230 -0.000000600 -0.000001028 48 1 0.000000057 -0.000002343 -0.000001711 49 1 0.000000384 -0.000001935 -0.000001433 50 1 -0.000000292 -0.000000089 0.000000563 51 6 -0.000000279 0.000010171 -0.000003122 52 7 -0.000000949 -0.000002427 -0.000001457 53 7 -0.000004428 -0.000018340 0.000014491 54 6 0.000000973 0.000005474 -0.000020259 55 6 -0.000011193 0.000016357 0.000029123 56 6 0.000005903 -0.000010268 -0.000004223 57 6 0.000000596 0.000005702 -0.000007313 58 6 0.000000001 -0.000002697 -0.000000714 59 6 -0.000007276 0.000005277 -0.000005226 60 6 0.000006474 -0.000009412 -0.000005732 61 6 0.000005074 0.000009802 -0.000013814 62 6 0.000004285 0.000012040 0.000001919 63 6 -0.000003367 0.000000784 -0.000003194 64 6 -0.000000867 -0.000001018 -0.000004219 65 6 -0.000000054 0.000002872 -0.000000706 66 1 -0.000001860 -0.000000649 -0.000003573 67 1 0.000001080 -0.000000975 -0.000003799 68 1 0.000001660 -0.000001525 -0.000002297 69 1 -0.000004085 0.000001822 -0.000003426 70 1 -0.000001717 0.000000972 0.000000040 71 1 0.000000117 0.000004024 -0.000002238 72 1 -0.000002338 0.000004719 -0.000000447 73 1 -0.000041235 -0.000011304 -0.000016919 74 7 -0.000004747 0.000007558 -0.000008077 75 6 -0.000003984 0.000003392 0.000005595 76 6 -0.000018683 0.000000423 0.000009303 77 6 0.000004191 0.000003546 0.000002538 78 6 -0.000002304 0.000000909 -0.000002374 79 6 0.000004469 0.000004572 -0.000005064 80 6 0.000003444 -0.000009837 -0.000006704 81 6 0.000001145 0.000006870 0.000003569 82 6 -0.000004716 0.000004407 0.000009980 83 6 -0.000022211 0.000020506 0.000006271 84 6 0.000001769 -0.000001797 -0.000001740 85 6 -0.000000886 -0.000001014 0.000001232 86 6 -0.000000447 -0.000007545 0.000006004 87 1 -0.000001359 0.000003221 -0.000002821 88 1 -0.000000130 -0.000002291 -0.000001881 89 1 -0.000001369 -0.000002079 -0.000001700 90 1 -0.000002067 -0.000001847 -0.000000189 91 1 -0.000001525 -0.000002902 0.000003973 92 1 0.000000046 0.000002480 0.000002389 93 1 -0.000000961 0.000000961 0.000001199 94 1 0.000002711 -0.000003221 -0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112226 RMS 0.000009860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075885 RMS 0.000012262 Search for a local minimum. Step number 21 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 3.48D-07 DEPred=-1.59D-06 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.69D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00525 0.00559 0.00791 0.01587 0.01630 Eigenvalues --- 0.01634 0.01655 0.01706 0.01749 0.01762 Eigenvalues --- 0.01765 0.01769 0.01775 0.01820 0.01829 Eigenvalues --- 0.01869 0.01886 0.01892 0.01896 0.01899 Eigenvalues --- 0.01909 0.01923 0.01929 0.01932 0.01938 Eigenvalues --- 0.01949 0.01952 0.01966 0.01978 0.01980 Eigenvalues --- 0.01982 0.02008 0.02048 0.02059 0.02085 Eigenvalues --- 0.02096 0.02103 0.02122 0.02122 0.02123 Eigenvalues --- 0.02123 0.02126 0.02127 0.02128 0.02144 Eigenvalues --- 0.02152 0.02153 0.02153 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02162 0.02162 0.02163 0.02163 0.02167 Eigenvalues --- 0.02180 0.02191 0.02194 0.02194 0.02194 Eigenvalues --- 0.02194 0.02196 0.02197 0.02199 0.02204 Eigenvalues --- 0.02206 0.02206 0.02208 0.02211 0.02211 Eigenvalues --- 0.02212 0.02213 0.02215 0.02217 0.02218 Eigenvalues --- 0.02220 0.02249 0.02265 0.02433 0.02500 Eigenvalues --- 0.02560 0.04116 0.04998 0.05005 0.05021 Eigenvalues --- 0.05994 0.06186 0.09812 0.15889 0.15946 Eigenvalues --- 0.15966 0.15991 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16009 0.16016 0.16046 0.16189 0.16382 Eigenvalues --- 0.21983 0.21993 0.21997 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22036 0.22569 0.22592 Eigenvalues --- 0.22596 0.22597 0.22601 0.22607 0.22618 Eigenvalues --- 0.22734 0.23532 0.24029 0.24176 0.24447 Eigenvalues --- 0.24487 0.24490 0.24501 0.24536 0.24591 Eigenvalues --- 0.24711 0.24874 0.24937 0.24959 0.24965 Eigenvalues --- 0.24979 0.24984 0.24993 0.24997 0.24998 Eigenvalues --- 0.25002 0.25008 0.25018 0.25102 0.25147 Eigenvalues --- 0.25575 0.27795 0.29997 0.31605 0.32386 Eigenvalues --- 0.35542 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35702 0.35770 0.35771 0.35828 0.35936 Eigenvalues --- 0.35980 0.36134 0.36454 0.36522 0.36567 Eigenvalues --- 0.36571 0.36659 0.37590 0.38159 0.38773 Eigenvalues --- 0.40153 0.40457 0.40477 0.40600 0.40862 Eigenvalues --- 0.40887 0.41237 0.41913 0.42279 0.42651 Eigenvalues --- 0.42748 0.42753 0.42807 0.42819 0.42887 Eigenvalues --- 0.42966 0.42984 0.43144 0.43251 0.43350 Eigenvalues --- 0.43634 0.43716 0.43738 0.43868 0.43928 Eigenvalues --- 0.44012 0.44247 0.44599 0.44628 0.44641 Eigenvalues --- 0.44655 0.44696 0.44868 0.44940 0.45041 Eigenvalues --- 0.45330 0.45695 0.46141 0.46294 0.46305 Eigenvalues --- 0.46309 0.46317 0.46338 0.46369 0.46446 Eigenvalues --- 0.46540 0.46987 0.46998 0.47014 0.47040 Eigenvalues --- 0.47046 0.47050 0.47078 0.47088 0.47398 Eigenvalues --- 0.47402 0.47432 0.47451 0.47464 0.47490 Eigenvalues --- 0.47555 0.48576 0.49447 0.52039 1.31864 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.79314032D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28245 0.57187 0.00000 0.00000 0.08383 En-DIIS coefs: 0.00000 0.06185 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00973393 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 -0.00005 0.00012 0.00016 0.00028 2.66753 R2 2.66729 -0.00001 0.00015 0.00016 0.00031 2.66759 R3 2.67130 0.00005 0.00007 0.00007 0.00015 2.67145 R4 2.66050 0.00001 0.00002 0.00014 0.00016 2.66066 R5 2.66553 0.00003 -0.00010 -0.00011 -0.00021 2.66532 R6 2.64046 -0.00000 -0.00002 -0.00007 -0.00009 2.64037 R7 2.70276 0.00000 -0.00003 -0.00004 -0.00006 2.70270 R8 2.64047 0.00000 -0.00001 -0.00008 -0.00010 2.64037 R9 2.66657 -0.00000 -0.00000 0.00021 0.00021 2.66678 R10 2.66052 0.00002 0.00004 0.00011 0.00016 2.66068 R11 2.70276 0.00001 -0.00002 -0.00004 -0.00006 2.70269 R12 2.66550 0.00003 -0.00009 -0.00015 -0.00024 2.66526 R13 2.65927 0.00003 0.00003 0.00019 0.00023 2.65950 R14 2.65495 0.00001 0.00015 0.00021 0.00037 2.65531 R15 2.62961 0.00001 0.00002 0.00001 0.00003 2.62964 R16 2.66728 -0.00001 -0.00006 -0.00011 -0.00017 2.66711 R17 2.62658 0.00000 -0.00001 -0.00000 -0.00001 2.62657 R18 2.04534 -0.00000 0.00003 -0.00001 0.00002 2.04537 R19 2.64844 -0.00000 -0.00001 -0.00003 -0.00003 2.64840 R20 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R21 2.62346 -0.00000 0.00001 -0.00001 -0.00001 2.62345 R22 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R23 2.63860 0.00000 0.00001 0.00000 0.00001 2.63862 R24 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R25 2.73407 -0.00001 0.00002 -0.00006 -0.00004 2.73403 R26 2.66729 0.00000 0.00003 0.00006 0.00009 2.66739 R27 2.63839 0.00000 -0.00001 -0.00003 -0.00004 2.63835 R28 2.62630 0.00000 0.00006 0.00003 0.00009 2.62640 R29 2.62694 -0.00001 0.00002 0.00003 0.00005 2.62698 R30 2.04315 -0.00001 0.00008 -0.00009 -0.00001 2.04314 R31 2.64834 -0.00000 -0.00002 -0.00007 -0.00009 2.64826 R32 2.04778 -0.00000 -0.00000 0.00001 0.00001 2.04779 R33 2.62424 -0.00001 -0.00002 -0.00003 -0.00004 2.62419 R34 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04745 R35 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R36 2.17595 -0.00000 0.00001 0.00003 0.00004 2.17599 R37 2.64826 -0.00001 -0.00001 -0.00014 -0.00016 2.64810 R38 2.64827 -0.00001 -0.00001 -0.00013 -0.00015 2.64813 R39 2.62865 -0.00000 0.00000 0.00001 0.00001 2.62866 R40 2.66945 0.00000 -0.00001 0.00005 0.00005 2.66949 R41 2.62718 0.00000 -0.00000 0.00001 0.00001 2.62718 R42 2.04605 -0.00000 0.00000 0.00001 0.00001 2.04606 R43 2.64944 0.00000 0.00001 0.00001 0.00002 2.64946 R44 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R45 2.62440 0.00000 0.00000 0.00000 0.00000 2.62441 R46 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R47 2.63894 -0.00000 0.00000 0.00001 0.00001 2.63895 R48 2.04812 0.00000 0.00000 0.00000 0.00001 2.04812 R49 2.73596 0.00000 0.00001 -0.00000 0.00000 2.73597 R50 2.66943 0.00000 -0.00001 0.00005 0.00004 2.66947 R51 2.63895 0.00000 0.00000 0.00001 0.00001 2.63896 R52 2.62866 -0.00000 0.00000 0.00001 0.00001 2.62867 R53 2.62717 -0.00000 -0.00000 0.00001 0.00001 2.62718 R54 2.04605 0.00000 0.00001 0.00000 0.00001 2.04606 R55 2.64944 0.00000 0.00001 0.00001 0.00002 2.64945 R56 2.04786 0.00000 0.00000 0.00000 0.00000 2.04787 R57 2.62441 0.00000 0.00000 0.00000 0.00001 2.62441 R58 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R59 2.04812 0.00000 -0.00000 0.00001 0.00001 2.04812 R60 2.17595 -0.00000 0.00001 0.00003 0.00004 2.17599 R61 2.65481 0.00002 0.00015 0.00019 0.00034 2.65516 R62 2.65923 0.00003 0.00002 0.00020 0.00021 2.65944 R63 2.62622 0.00002 0.00005 0.00004 0.00009 2.62632 R64 2.66727 0.00001 0.00003 0.00006 0.00009 2.66737 R65 2.62693 -0.00001 0.00002 0.00002 0.00004 2.62697 R66 2.04312 -0.00000 0.00005 -0.00005 -0.00000 2.04312 R67 2.64836 -0.00000 -0.00002 -0.00007 -0.00008 2.64828 R68 2.04778 -0.00000 -0.00000 0.00001 0.00000 2.04779 R69 2.62426 -0.00001 -0.00002 -0.00003 -0.00004 2.62422 R70 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04745 R71 2.63839 0.00000 -0.00001 -0.00002 -0.00004 2.63835 R72 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R73 2.73409 -0.00001 0.00001 -0.00006 -0.00004 2.73404 R74 2.66731 -0.00001 -0.00007 -0.00009 -0.00016 2.66714 R75 2.63860 0.00000 0.00001 0.00000 0.00001 2.63861 R76 2.62960 0.00001 0.00001 0.00002 0.00003 2.62963 R77 2.62659 0.00000 -0.00001 0.00001 -0.00001 2.62658 R78 2.04535 -0.00000 0.00003 0.00000 0.00003 2.04538 R79 2.64844 -0.00001 -0.00000 -0.00004 -0.00004 2.64840 R80 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R81 2.62347 -0.00000 0.00000 -0.00001 -0.00001 2.62346 R82 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R83 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R84 2.65784 0.00002 0.00012 0.00018 0.00030 2.65813 R85 2.65781 0.00003 0.00013 0.00015 0.00028 2.65809 R86 2.62828 0.00001 -0.00000 0.00003 0.00003 2.62830 R87 2.66757 -0.00000 -0.00002 -0.00004 -0.00006 2.66751 R88 2.62627 -0.00000 0.00000 0.00002 0.00002 2.62630 R89 2.04267 0.00000 -0.00001 -0.00001 -0.00002 2.04265 R90 2.64828 -0.00000 -0.00002 -0.00005 -0.00007 2.64822 R91 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04791 R92 2.62307 -0.00001 -0.00001 -0.00001 -0.00002 2.62305 R93 2.04753 0.00000 -0.00000 0.00000 -0.00000 2.04753 R94 2.63876 -0.00000 -0.00001 -0.00002 -0.00003 2.63873 R95 2.04816 0.00000 -0.00000 0.00001 0.00000 2.04817 R96 2.73160 -0.00002 -0.00004 -0.00004 -0.00008 2.73152 R97 2.66760 0.00000 -0.00003 -0.00000 -0.00003 2.66757 R98 2.63878 -0.00000 -0.00001 -0.00001 -0.00002 2.63876 R99 2.62822 0.00000 0.00001 -0.00002 -0.00001 2.62821 R100 2.62628 -0.00000 -0.00000 0.00003 0.00003 2.62630 R101 2.04265 -0.00000 0.00000 -0.00004 -0.00004 2.04262 R102 2.64830 -0.00001 -0.00002 -0.00004 -0.00006 2.64824 R103 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R104 2.62307 -0.00001 -0.00001 -0.00001 -0.00002 2.62306 R105 2.04753 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R106 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04817 A1 2.07962 0.00003 0.00004 0.00021 0.00025 2.07987 A2 2.10192 -0.00006 -0.00010 0.00005 -0.00005 2.10187 A3 2.10164 0.00002 0.00006 -0.00026 -0.00020 2.10144 A4 2.09079 -0.00001 -0.00004 -0.00021 -0.00026 2.09053 A5 2.12449 -0.00003 0.00003 0.00034 0.00038 2.12486 A6 2.06741 0.00004 0.00002 -0.00011 -0.00009 2.06732 A7 2.11624 -0.00000 -0.00001 -0.00005 -0.00006 2.11618 A8 2.09344 -0.00000 0.00014 0.00027 0.00041 2.09385 A9 2.07196 0.00001 -0.00014 -0.00022 -0.00036 2.07161 A10 2.07157 0.00001 0.00009 0.00024 0.00033 2.07190 A11 2.10583 -0.00000 -0.00007 -0.00006 -0.00013 2.10570 A12 2.10578 -0.00000 -0.00002 -0.00017 -0.00019 2.10559 A13 2.11623 -0.00001 -0.00001 -0.00007 -0.00008 2.11615 A14 2.07188 0.00001 -0.00013 -0.00026 -0.00040 2.07148 A15 2.09354 -0.00000 0.00014 0.00033 0.00047 2.09401 A16 2.09079 -0.00002 -0.00007 -0.00017 -0.00024 2.09055 A17 2.12435 -0.00000 0.00006 0.00022 0.00029 2.12464 A18 2.06754 0.00002 0.00001 -0.00003 -0.00002 2.06752 A19 2.19563 -0.00003 -0.00030 -0.00082 -0.00112 2.19451 A20 2.19292 0.00005 0.00021 0.00097 0.00118 2.19410 A21 1.88803 -0.00002 -0.00000 -0.00009 -0.00009 1.88794 A22 2.26153 0.00001 -0.00006 -0.00005 -0.00012 2.26141 A23 1.89751 0.00000 0.00005 0.00009 0.00014 1.89765 A24 2.12399 -0.00001 0.00000 -0.00006 -0.00005 2.12394 A25 2.05419 0.00001 0.00001 0.00004 0.00006 2.05424 A26 2.12366 -0.00000 0.00001 0.00010 0.00011 2.12377 A27 2.10533 -0.00000 -0.00002 -0.00014 -0.00017 2.10517 A28 2.11857 0.00000 -0.00002 -0.00001 -0.00003 2.11854 A29 2.07823 -0.00000 0.00000 -0.00001 -0.00001 2.07822 A30 2.08638 0.00000 0.00002 0.00002 0.00004 2.08642 A31 2.10504 -0.00000 -0.00000 -0.00003 -0.00003 2.10501 A32 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A33 2.09188 0.00000 0.00001 0.00001 0.00003 2.09191 A34 2.07730 0.00000 0.00001 0.00001 0.00001 2.07731 A35 2.10489 0.00000 -0.00001 -0.00001 -0.00003 2.10486 A36 2.10100 -0.00000 0.00000 0.00001 0.00001 2.10101 A37 2.08727 0.00001 -0.00001 0.00005 0.00004 2.08731 A38 1.87003 0.00000 -0.00002 -0.00002 -0.00005 1.86999 A39 2.32586 -0.00001 0.00003 -0.00002 0.00001 2.32587 A40 1.86902 0.00000 0.00008 0.00013 0.00020 1.86923 A41 2.32814 -0.00000 -0.00013 -0.00028 -0.00041 2.32773 A42 2.08548 0.00000 0.00006 0.00017 0.00023 2.08571 A43 1.89939 0.00000 -0.00009 -0.00008 -0.00017 1.89922 A44 2.25625 0.00001 0.00017 0.00035 0.00051 2.25677 A45 2.12643 -0.00001 -0.00006 -0.00025 -0.00031 2.12612 A46 2.05364 0.00001 -0.00002 0.00010 0.00008 2.05372 A47 2.11835 -0.00002 0.00020 0.00032 0.00052 2.11887 A48 2.11119 0.00000 -0.00019 -0.00041 -0.00060 2.11059 A49 2.11752 -0.00001 0.00006 0.00008 0.00013 2.11765 A50 2.07915 0.00001 -0.00004 -0.00010 -0.00014 2.07901 A51 2.08650 -0.00000 -0.00001 0.00003 0.00001 2.08651 A52 2.10591 -0.00000 -0.00002 -0.00010 -0.00013 2.10578 A53 2.08612 0.00000 0.00002 0.00005 0.00007 2.08619 A54 2.09110 -0.00000 0.00001 0.00005 0.00006 2.09116 A55 2.07686 0.00000 -0.00000 0.00001 0.00001 2.07687 A56 2.10170 0.00000 -0.00003 -0.00006 -0.00009 2.10161 A57 2.10457 -0.00000 0.00003 0.00004 0.00008 2.10465 A58 2.19390 0.00001 -0.00001 0.00003 0.00003 2.19393 A59 2.19364 -0.00001 0.00000 -0.00011 -0.00011 2.19353 A60 1.89564 0.00000 0.00001 0.00007 0.00008 1.89572 A61 2.25581 0.00000 -0.00001 -0.00003 -0.00004 2.25577 A62 1.89615 -0.00000 -0.00000 -0.00001 -0.00001 1.89613 A63 2.13114 0.00000 0.00001 0.00004 0.00005 2.13119 A64 2.05004 -0.00000 -0.00001 -0.00003 -0.00004 2.05000 A65 2.12162 -0.00000 0.00001 0.00005 0.00006 2.12168 A66 2.11152 0.00000 0.00000 -0.00002 -0.00002 2.11150 A67 2.11811 0.00000 0.00000 0.00001 0.00001 2.11812 A68 2.07946 0.00000 -0.00001 0.00000 -0.00000 2.07946 A69 2.08561 -0.00000 0.00000 -0.00001 -0.00001 2.08560 A70 2.10761 0.00000 0.00000 0.00001 0.00001 2.10762 A71 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A72 2.09031 -0.00000 -0.00000 -0.00001 -0.00001 2.09029 A73 2.07715 -0.00000 -0.00000 0.00001 0.00001 2.07716 A74 2.10373 -0.00000 0.00000 -0.00002 -0.00002 2.10372 A75 2.10230 0.00000 -0.00000 0.00001 0.00001 2.10231 A76 2.08229 -0.00000 -0.00000 -0.00004 -0.00004 2.08224 A77 1.86842 -0.00000 -0.00000 -0.00003 -0.00003 1.86839 A78 2.33246 0.00000 0.00000 0.00007 0.00007 2.33253 A79 1.86841 -0.00000 -0.00000 -0.00003 -0.00003 1.86838 A80 2.33248 0.00000 0.00000 0.00008 0.00008 2.33256 A81 2.08228 -0.00000 -0.00000 -0.00005 -0.00005 2.08224 A82 1.89616 0.00000 0.00000 -0.00001 -0.00001 1.89615 A83 2.25579 -0.00000 -0.00001 -0.00003 -0.00004 2.25575 A84 2.13114 0.00000 0.00001 0.00005 0.00006 2.13119 A85 2.05005 -0.00000 -0.00001 -0.00003 -0.00004 2.05001 A86 2.12161 -0.00000 0.00001 0.00005 0.00006 2.12167 A87 2.11152 0.00000 -0.00000 -0.00002 -0.00002 2.11150 A88 2.11810 -0.00000 0.00000 0.00001 0.00001 2.11811 A89 2.07946 0.00000 -0.00001 0.00000 -0.00000 2.07946 A90 2.08562 -0.00000 0.00000 -0.00001 -0.00001 2.08561 A91 2.10761 0.00000 0.00000 0.00001 0.00001 2.10763 A92 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A93 2.09031 -0.00000 -0.00000 -0.00001 -0.00001 2.09030 A94 2.07716 -0.00000 -0.00000 0.00001 0.00001 2.07717 A95 2.10230 0.00000 -0.00000 0.00001 0.00001 2.10231 A96 2.10373 -0.00000 0.00000 -0.00002 -0.00002 2.10371 A97 2.19296 0.00005 0.00025 0.00101 0.00126 2.19422 A98 2.19562 -0.00004 -0.00033 -0.00087 -0.00120 2.19442 A99 1.88804 -0.00001 -0.00001 -0.00007 -0.00008 1.88796 A100 2.25608 0.00002 0.00018 0.00031 0.00049 2.25657 A101 1.89945 -0.00000 -0.00009 -0.00007 -0.00016 1.89929 A102 2.12653 -0.00002 -0.00007 -0.00022 -0.00029 2.12625 A103 2.05363 0.00001 -0.00001 0.00010 0.00009 2.05371 A104 2.11811 -0.00000 0.00020 0.00025 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-0.00003 0.00000 -3.13923 D215 -3.13985 0.00000 -0.00022 -0.00035 -0.00057 -3.14042 D216 0.00132 0.00000 -0.00007 -0.00012 -0.00019 0.00112 D217 0.00302 0.00000 0.00008 0.00014 0.00022 0.00324 D218 -3.14099 0.00000 0.00019 0.00031 0.00050 -3.14049 D219 -3.13814 0.00000 -0.00007 -0.00009 -0.00016 -3.13830 D220 0.00103 0.00000 0.00005 0.00008 0.00013 0.00116 D221 0.03871 -0.00001 0.00039 0.00052 0.00091 0.03962 D222 3.14103 -0.00000 0.00023 0.00002 0.00026 3.14128 D223 -3.10302 0.00000 0.00047 0.00046 0.00092 -3.10210 D224 -0.00070 0.00001 0.00031 -0.00004 0.00027 -0.00043 D225 3.14075 0.00000 -0.00002 0.00033 0.00031 3.14106 D226 0.03817 -0.00000 0.00025 0.00053 0.00078 0.03895 D227 -0.00070 -0.00001 -0.00010 0.00039 0.00029 -0.00041 D228 -3.10328 -0.00001 0.00017 0.00059 0.00076 -3.10252 D229 3.11911 0.00000 0.00019 0.00014 0.00033 3.11944 D230 -0.01377 0.00000 0.00072 0.00090 0.00162 -0.01215 D231 0.02108 -0.00000 0.00036 0.00069 0.00105 0.02212 D232 -3.11180 -0.00000 0.00089 0.00144 0.00233 -3.10947 D233 -3.12607 -0.00000 -0.00034 -0.00039 -0.00073 -3.12680 D234 0.00179 -0.00001 -0.00040 -0.00031 -0.00071 0.00108 D235 -0.01992 0.00000 -0.00047 -0.00084 -0.00131 -0.02123 D236 3.10794 -0.00000 -0.00053 -0.00075 -0.00129 3.10665 D237 -0.00759 0.00000 0.00000 -0.00010 -0.00010 -0.00769 D238 3.13740 -0.00000 0.00007 0.00005 0.00012 3.13752 D239 3.12539 0.00000 -0.00052 -0.00085 -0.00137 3.12402 D240 -0.01281 0.00000 -0.00046 -0.00070 -0.00115 -0.01396 D241 -0.00723 -0.00000 -0.00026 -0.00034 -0.00060 -0.00783 D242 3.14128 0.00000 -0.00005 -0.00015 -0.00020 3.14108 D243 3.13095 0.00000 -0.00033 -0.00050 -0.00082 3.13013 D244 -0.00373 0.00000 -0.00011 -0.00031 -0.00042 -0.00414 D245 0.00860 -0.00000 0.00015 0.00020 0.00035 0.00895 D246 -3.12799 0.00000 0.00026 0.00041 0.00067 -3.12732 D247 -3.13993 -0.00000 -0.00006 0.00001 -0.00006 -3.13998 D248 0.00667 0.00000 0.00005 0.00022 0.00027 0.00693 D249 0.00462 -0.00000 0.00020 0.00038 0.00058 0.00520 D250 -3.11899 0.00000 0.00028 0.00027 0.00055 -3.11844 D251 3.14122 -0.00000 0.00009 0.00017 0.00026 3.14148 D252 0.01761 0.00000 0.00017 0.00006 0.00023 0.01785 D253 -0.00219 0.00000 0.00033 0.00054 0.00087 -0.00132 D254 3.12316 0.00000 0.00033 0.00067 0.00100 3.12416 D255 3.12306 -0.00000 0.00026 0.00064 0.00090 3.12397 D256 -0.03477 0.00000 0.00026 0.00077 0.00102 -0.03375 D257 0.00179 0.00000 -0.00015 -0.00057 -0.00072 0.00107 D258 3.10818 0.00001 -0.00038 -0.00075 -0.00113 3.10704 D259 -3.12615 0.00000 -0.00014 -0.00068 -0.00082 -3.12697 D260 -0.01977 0.00001 -0.00038 -0.00085 -0.00123 -0.02100 D261 -3.11915 -0.00000 0.00017 0.00026 0.00043 -3.11872 D262 0.01747 -0.00000 0.00010 0.00003 0.00012 0.01759 D263 0.00457 -0.00000 0.00016 0.00040 0.00056 0.00512 D264 3.14118 -0.00000 0.00009 0.00016 0.00026 3.14144 D265 3.11925 0.00000 0.00000 0.00045 0.00046 3.11971 D266 -0.01376 0.00000 0.00051 0.00123 0.00173 -0.01202 D267 0.02093 -0.00001 0.00030 0.00068 0.00097 0.02190 D268 -3.11208 -0.00000 0.00080 0.00145 0.00225 -3.10983 D269 -0.00756 0.00000 -0.00001 -0.00006 -0.00007 -0.00763 D270 3.13739 0.00000 0.00009 0.00004 0.00013 3.13753 D271 3.12555 -0.00000 -0.00051 -0.00083 -0.00133 3.12422 D272 -0.01269 -0.00000 -0.00041 -0.00072 -0.00113 -0.01382 D273 -0.00716 0.00000 -0.00020 -0.00038 -0.00058 -0.00774 D274 3.14130 0.00000 -0.00004 -0.00015 -0.00020 3.14110 D275 3.13106 0.00000 -0.00030 -0.00049 -0.00079 3.13027 D276 -0.00367 -0.00000 -0.00014 -0.00026 -0.00040 -0.00407 D277 0.00854 -0.00000 0.00012 0.00021 0.00033 0.00887 D278 -3.12806 -0.00000 0.00019 0.00044 0.00063 -3.12743 D279 -3.13994 -0.00000 -0.00004 -0.00002 -0.00006 -3.14000 D280 0.00664 -0.00000 0.00003 0.00021 0.00024 0.00688 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.051555 0.001800 NO RMS Displacement 0.009734 0.001200 NO Predicted change in Energy=-1.895066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663609 0.000331 0.000710 2 6 0 -0.051042 1.199587 -0.208229 3 6 0 -1.458683 1.179877 -0.230943 4 6 0 -2.170880 0.000333 0.000757 5 6 0 -1.458722 -1.179060 0.233336 6 6 0 -0.051072 -1.198760 0.210737 7 7 0 0.607742 -2.424433 0.440737 8 6 0 0.544912 -3.559686 -0.388649 9 6 0 -0.056810 -3.715717 -1.633632 10 6 0 0.052316 -4.955124 -2.253183 11 6 0 0.749068 -6.012464 -1.652602 12 6 0 1.350578 -5.848445 -0.412208 13 6 0 1.248365 -4.614005 0.232269 14 6 0 1.729718 -4.115691 1.502374 15 6 0 1.307978 -2.772803 1.608085 16 6 0 1.544105 -2.018441 2.751242 17 6 0 2.249641 -2.619761 3.787157 18 6 0 2.699986 -3.943272 3.690098 19 6 0 2.438676 -4.698550 2.554467 20 1 0 2.770503 -5.728166 2.488521 21 1 0 3.248017 -4.382726 4.514987 22 1 0 2.450973 -2.051429 4.687572 23 1 0 1.192192 -0.999699 2.836570 24 1 0 1.890290 -6.665854 0.051607 25 1 0 0.817316 -6.965515 -2.163363 26 1 0 -0.411478 -5.102484 -3.221425 27 1 0 -0.592448 -2.905728 -2.111668 28 6 0 -2.184673 -2.364170 0.570962 29 7 0 -2.777817 -3.306190 0.865406 30 7 0 -3.582080 0.000069 -0.000302 31 6 0 -4.400732 0.407388 1.061576 32 6 0 -4.040627 0.874365 2.321422 33 6 0 -5.066276 1.204542 3.199949 34 6 0 -6.412772 1.068792 2.833599 35 6 0 -6.762320 0.595439 1.575642 36 6 0 -5.750874 0.257973 0.673848 37 6 0 -5.749481 -0.258641 -0.678655 38 6 0 -4.398547 -0.407501 -1.063781 39 6 0 -4.035820 -0.874256 -2.322964 40 6 0 -5.059626 -1.204809 -3.203491 41 6 0 -6.406880 -1.069642 -2.839722 42 6 0 -6.759047 -0.596492 -1.582417 43 1 0 -7.801686 -0.489221 -1.306620 44 1 0 -7.180247 -1.335854 -3.550277 45 1 0 -4.807969 -1.572663 -4.191278 46 1 0 -2.997410 -0.976869 -2.611877 47 1 0 -7.804378 0.487717 1.297833 48 1 0 -7.187620 1.334714 3.542646 49 1 0 -4.816683 1.572563 4.188196 50 1 0 -3.002821 0.977445 2.612333 51 6 0 -2.184433 2.365316 -0.567864 52 7 0 -2.777353 3.307668 -0.861696 53 7 0 0.607521 2.425672 -0.436946 54 6 0 1.308057 2.775383 -1.603613 55 6 0 1.544380 2.022173 -2.747437 56 6 0 2.250224 2.624480 -3.782563 57 6 0 2.700591 3.947882 -3.683971 58 6 0 2.439011 4.702038 -2.547639 59 6 0 1.729802 4.118133 -1.496295 60 6 0 1.248101 4.614972 -0.225733 61 6 0 0.544510 3.559893 0.393781 62 6 0 -0.057796 3.714479 1.638654 63 6 0 0.051080 4.953172 2.259686 64 6 0 0.748068 6.011207 1.660602 65 6 0 1.350030 5.848660 0.420226 66 1 0 1.889848 6.666646 -0.042446 67 1 0 0.816073 6.963679 2.172476 68 1 0 -0.413169 5.099449 3.227876 69 1 0 -0.593822 2.903975 2.115399 70 1 0 2.770886 5.731568 -2.480596 71 1 0 3.248902 4.388156 -4.508237 72 1 0 2.451768 2.057102 -4.683531 73 1 0 1.192141 1.003627 -2.833629 74 7 0 2.077277 -0.000362 -0.001457 75 6 0 2.901661 -0.631250 -0.950646 76 6 0 2.554882 -1.341628 -2.094998 77 6 0 3.582317 -1.846170 -2.883219 78 6 0 4.927474 -1.641903 -2.547532 79 6 0 5.268577 -0.916345 -1.414433 80 6 0 4.251597 -0.401902 -0.607642 81 6 0 4.254504 0.397580 0.596586 82 6 0 2.906210 0.629153 0.944642 83 6 0 2.564933 1.340471 2.090005 84 6 0 3.596156 1.843476 2.874258 85 6 0 4.939722 1.636842 2.533643 86 6 0 5.275398 0.910488 1.399427 87 1 0 6.314038 0.738648 1.141721 88 1 0 5.720442 2.042605 3.165955 89 1 0 3.351545 2.403939 3.768951 90 1 0 1.533645 1.494629 2.374681 91 1 0 6.308463 -0.746259 -1.160609 92 1 0 5.705161 -2.048828 -3.182829 93 1 0 3.333454 -2.405929 -3.777178 94 1 0 1.522289 -1.493835 -2.376035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531957 0.0437510 0.0332148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2426424647 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2245422399 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000059 0.000063 -0.000056 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161274672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3854. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 4044 4016. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3854. Iteration 1 A^-1*A deviation from orthogonality is 7.70D-15 for 5987 5941. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740348 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071955 -0.000033191 0.000004829 2 6 -0.000028842 -0.000031073 -0.000047349 3 6 0.000038686 -0.000067849 -0.000002372 4 6 0.000006757 0.000004177 0.000001411 5 6 0.000027130 0.000058764 -0.000013903 6 6 -0.000007972 0.000083613 0.000006067 7 7 -0.000002582 -0.000033715 -0.000030423 8 6 -0.000028072 -0.000003949 0.000025547 9 6 0.000022848 -0.000009055 -0.000006710 10 6 -0.000001586 0.000003736 0.000002652 11 6 -0.000004916 -0.000000118 0.000001056 12 6 -0.000000469 -0.000007489 -0.000002985 13 6 0.000016229 0.000015118 0.000006781 14 6 -0.000014631 -0.000006393 0.000001241 15 6 0.000004486 0.000002816 0.000037966 16 6 -0.000018859 0.000005648 -0.000016097 17 6 0.000008529 0.000019069 0.000002751 18 6 0.000003434 -0.000010607 0.000006268 19 6 0.000010865 -0.000000679 -0.000005770 20 1 -0.000003595 0.000000577 -0.000001339 21 1 -0.000003257 -0.000002141 0.000002415 22 1 -0.000001744 -0.000005309 0.000000678 23 1 0.000004706 -0.000039962 -0.000002316 24 1 -0.000004026 0.000002917 0.000002689 25 1 0.000003384 -0.000000362 0.000000900 26 1 0.000004494 -0.000000564 -0.000001138 27 1 -0.000003067 -0.000001396 -0.000005656 28 6 -0.000003168 -0.000061323 -0.000002241 29 7 -0.000015239 0.000030521 0.000009156 30 7 -0.000005270 0.000007232 -0.000002410 31 6 -0.000007517 -0.000009447 0.000000903 32 6 0.000000643 0.000004558 -0.000004997 33 6 -0.000002562 0.000001472 -0.000000730 34 6 -0.000001142 0.000000077 -0.000000131 35 6 0.000001162 0.000001909 0.000003048 36 6 0.000002865 0.000003605 -0.000006340 37 6 0.000002147 -0.000003134 0.000005962 38 6 -0.000007025 0.000007210 -0.000000058 39 6 0.000001598 -0.000000292 0.000004990 40 6 -0.000002232 -0.000001751 0.000000035 41 6 -0.000000154 0.000000186 -0.000000927 42 6 0.000002054 -0.000001947 -0.000003729 43 1 -0.000000188 0.000000581 0.000000443 44 1 -0.000000210 0.000002168 0.000001202 45 1 0.000001740 0.000001599 0.000000103 46 1 -0.000001985 -0.000001927 -0.000003521 47 1 -0.000000448 0.000000107 -0.000001233 48 1 -0.000000480 -0.000001945 -0.000001949 49 1 0.000001425 -0.000001224 -0.000000712 50 1 -0.000000432 0.000003023 0.000001200 51 6 0.000008512 0.000052807 0.000013853 52 7 -0.000013597 -0.000033911 -0.000010542 53 7 -0.000013564 -0.000014719 0.000028911 54 6 -0.000002018 0.000001755 -0.000030592 55 6 -0.000009444 0.000001792 0.000020620 56 6 0.000010597 -0.000018023 -0.000006021 57 6 0.000000766 0.000010360 -0.000006570 58 6 0.000003818 0.000001233 0.000004542 59 6 -0.000012334 -0.000001198 0.000001124 60 6 0.000011388 -0.000014360 -0.000012016 61 6 -0.000017815 0.000008251 -0.000029749 62 6 0.000011433 0.000001496 0.000006202 63 6 -0.000004964 -0.000001007 -0.000004473 64 6 -0.000002235 -0.000000610 -0.000001147 65 6 -0.000000061 0.000005815 0.000003357 66 1 -0.000003834 -0.000002749 -0.000002070 67 1 0.000002824 -0.000000440 -0.000001204 68 1 0.000003827 0.000000020 0.000001293 69 1 -0.000012601 -0.000001715 -0.000003766 70 1 -0.000003038 -0.000000348 0.000001293 71 1 -0.000000976 0.000003161 -0.000001201 72 1 -0.000000390 0.000004372 -0.000000388 73 1 -0.000010729 0.000057022 0.000052132 74 7 -0.000030411 0.000007989 -0.000017572 75 6 0.000003976 0.000005256 0.000007607 76 6 -0.000015138 0.000004008 0.000013736 77 6 0.000011699 0.000006282 0.000004291 78 6 -0.000005518 0.000000675 -0.000005211 79 6 0.000000373 0.000015811 0.000006469 80 6 0.000004291 -0.000013735 -0.000010476 81 6 -0.000001303 0.000007842 0.000005891 82 6 0.000006458 -0.000003493 0.000013906 83 6 0.000006256 0.000002547 -0.000008114 84 6 0.000006821 -0.000001569 -0.000003170 85 6 -0.000003435 -0.000000836 0.000003055 86 6 -0.000000215 -0.000019868 -0.000005077 87 1 -0.000000387 0.000005332 -0.000001626 88 1 0.000000739 -0.000000591 -0.000001464 89 1 -0.000003312 0.000000040 -0.000001131 90 1 0.000010520 0.000014310 0.000013798 91 1 -0.000000693 -0.000005003 0.000003037 92 1 0.000000938 0.000000924 0.000002075 93 1 -0.000002613 -0.000001661 0.000000265 94 1 -0.000000079 -0.000007103 -0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083613 RMS 0.000015086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157975 RMS 0.000016717 Search for a local minimum. Step number 22 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.91D-06 DEPred=-1.90D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4090D-02 6.8300D-02 Trust test= 1.01D+00 RLast= 2.28D-02 DXMaxT set to 6.83D-02 ITU= 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00530 0.00569 0.00878 0.01583 0.01620 Eigenvalues --- 0.01634 0.01641 0.01686 0.01734 0.01761 Eigenvalues --- 0.01764 0.01768 0.01769 0.01824 0.01834 Eigenvalues --- 0.01857 0.01883 0.01892 0.01896 0.01899 Eigenvalues --- 0.01907 0.01921 0.01930 0.01936 0.01938 Eigenvalues --- 0.01946 0.01956 0.01966 0.01978 0.01980 Eigenvalues --- 0.01982 0.02013 0.02049 0.02065 0.02085 Eigenvalues --- 0.02095 0.02101 0.02120 0.02122 0.02123 Eigenvalues --- 0.02123 0.02126 0.02127 0.02128 0.02144 Eigenvalues --- 0.02148 0.02153 0.02153 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02163 0.02167 Eigenvalues --- 0.02179 0.02191 0.02193 0.02194 0.02194 Eigenvalues --- 0.02194 0.02196 0.02196 0.02199 0.02199 Eigenvalues --- 0.02205 0.02206 0.02208 0.02211 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02216 0.02217 Eigenvalues --- 0.02219 0.02235 0.02259 0.02424 0.02532 Eigenvalues --- 0.02588 0.04030 0.04998 0.05005 0.05024 Eigenvalues --- 0.06010 0.06623 0.08992 0.15807 0.15927 Eigenvalues --- 0.15956 0.15980 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16014 0.16028 0.16133 0.16264 Eigenvalues --- 0.21958 0.21974 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22006 0.22486 0.22556 Eigenvalues --- 0.22590 0.22597 0.22598 0.22602 0.22618 Eigenvalues --- 0.22685 0.23008 0.23766 0.24245 0.24332 Eigenvalues --- 0.24469 0.24491 0.24495 0.24525 0.24579 Eigenvalues --- 0.24678 0.24858 0.24933 0.24957 0.24969 Eigenvalues --- 0.24977 0.24981 0.24986 0.24996 0.24997 Eigenvalues --- 0.25001 0.25004 0.25009 0.25101 0.25193 Eigenvalues --- 0.25554 0.27478 0.29274 0.31760 0.34159 Eigenvalues --- 0.35551 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35591 Eigenvalues --- 0.35591 0.35603 0.35604 0.35609 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35701 0.35768 0.35771 0.35838 0.35937 Eigenvalues --- 0.35978 0.36071 0.36428 0.36519 0.36546 Eigenvalues --- 0.36568 0.36692 0.37511 0.37799 0.40036 Eigenvalues --- 0.40246 0.40459 0.40524 0.40542 0.40879 Eigenvalues --- 0.40888 0.41543 0.41889 0.42271 0.42639 Eigenvalues --- 0.42714 0.42757 0.42807 0.42819 0.42854 Eigenvalues --- 0.42957 0.43010 0.43060 0.43217 0.43370 Eigenvalues --- 0.43581 0.43640 0.43738 0.43864 0.43937 Eigenvalues --- 0.44213 0.44343 0.44604 0.44628 0.44644 Eigenvalues --- 0.44654 0.44697 0.44744 0.44940 0.45107 Eigenvalues --- 0.45513 0.45614 0.46273 0.46300 0.46304 Eigenvalues --- 0.46312 0.46319 0.46335 0.46339 0.46483 Eigenvalues --- 0.46928 0.46998 0.47003 0.47022 0.47038 Eigenvalues --- 0.47040 0.47067 0.47080 0.47388 0.47402 Eigenvalues --- 0.47418 0.47430 0.47450 0.47467 0.47488 Eigenvalues --- 0.48392 0.48665 0.50435 0.51751 1.32152 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.54449272D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.16761 1.55075 -0.92544 0.31255 0.39009 RFO-DIIS coefs: -0.22732 0.06698 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00996048 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66753 -0.00004 -0.00032 0.00001 -0.00031 2.66721 R2 2.66759 -0.00003 -0.00034 0.00000 -0.00034 2.66726 R3 2.67145 0.00001 -0.00017 0.00005 -0.00012 2.67133 R4 2.66066 0.00003 -0.00016 0.00003 -0.00013 2.66053 R5 2.66532 0.00006 0.00023 0.00000 0.00024 2.66556 R6 2.64037 -0.00002 0.00009 -0.00001 0.00008 2.64045 R7 2.70270 0.00001 0.00007 0.00000 0.00007 2.70277 R8 2.64037 -0.00001 0.00009 -0.00001 0.00008 2.64045 R9 2.66678 -0.00002 -0.00017 -0.00002 -0.00019 2.66660 R10 2.66068 0.00000 -0.00015 0.00001 -0.00015 2.66053 R11 2.70269 0.00001 0.00007 0.00001 0.00007 2.70277 R12 2.66526 0.00006 0.00026 -0.00003 0.00024 2.66549 R13 2.65950 0.00002 -0.00022 0.00002 -0.00020 2.65930 R14 2.65531 0.00000 -0.00038 -0.00007 -0.00044 2.65487 R15 2.62964 -0.00000 -0.00003 -0.00001 -0.00004 2.62960 R16 2.66711 -0.00001 0.00018 0.00000 0.00018 2.66729 R17 2.62657 0.00000 0.00002 0.00000 0.00002 2.62659 R18 2.04537 -0.00001 -0.00003 0.00000 -0.00003 2.04534 R19 2.64840 0.00000 0.00003 0.00001 0.00004 2.64844 R20 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R21 2.62345 -0.00000 0.00001 0.00000 0.00001 2.62346 R22 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R23 2.63862 -0.00000 -0.00002 -0.00000 -0.00002 2.63859 R24 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R25 2.73403 -0.00001 0.00003 0.00002 0.00005 2.73407 R26 2.66739 0.00000 -0.00010 -0.00003 -0.00013 2.66726 R27 2.63835 0.00000 0.00004 0.00000 0.00004 2.63839 R28 2.62640 0.00001 -0.00012 -0.00005 -0.00016 2.62623 R29 2.62698 -0.00001 -0.00005 -0.00001 -0.00007 2.62692 R30 2.04314 -0.00003 -0.00003 -0.00001 -0.00004 2.04310 R31 2.64826 0.00000 0.00008 0.00002 0.00010 2.64836 R32 2.04779 -0.00000 -0.00001 -0.00000 -0.00001 2.04778 R33 2.62419 -0.00001 0.00005 0.00001 0.00006 2.62425 R34 2.04745 0.00000 0.00001 0.00000 0.00001 2.04746 R35 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R36 2.17599 -0.00004 -0.00004 -0.00000 -0.00004 2.17595 R37 2.64810 -0.00000 0.00013 0.00000 0.00014 2.64824 R38 2.64813 -0.00000 0.00012 -0.00000 0.00012 2.64825 R39 2.62866 0.00001 -0.00001 -0.00000 -0.00001 2.62865 R40 2.66949 0.00000 -0.00003 -0.00000 -0.00003 2.66946 R41 2.62718 -0.00000 -0.00000 -0.00000 -0.00001 2.62718 R42 2.04606 0.00000 -0.00001 -0.00000 -0.00001 2.04605 R43 2.64946 0.00000 -0.00002 0.00000 -0.00002 2.64944 R44 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R45 2.62441 0.00000 -0.00001 0.00000 -0.00000 2.62440 R46 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R47 2.63895 -0.00000 -0.00001 -0.00000 -0.00001 2.63894 R48 2.04812 -0.00000 -0.00000 -0.00000 -0.00001 2.04812 R49 2.73597 0.00001 -0.00001 0.00000 -0.00001 2.73596 R50 2.66947 0.00000 -0.00003 -0.00001 -0.00003 2.66944 R51 2.63896 0.00000 -0.00001 -0.00000 -0.00001 2.63895 R52 2.62867 0.00000 -0.00001 -0.00000 -0.00002 2.62865 R53 2.62718 -0.00000 -0.00000 -0.00000 -0.00001 2.62717 R54 2.04606 0.00000 -0.00001 0.00000 -0.00001 2.04605 R55 2.64945 0.00000 -0.00002 0.00000 -0.00002 2.64944 R56 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R57 2.62441 0.00000 -0.00001 0.00000 -0.00000 2.62441 R58 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R60 2.17599 -0.00004 -0.00004 -0.00000 -0.00004 2.17595 R61 2.65516 0.00009 -0.00037 0.00008 -0.00029 2.65487 R62 2.65944 0.00002 -0.00020 0.00004 -0.00017 2.65927 R63 2.62632 0.00005 -0.00013 0.00008 -0.00005 2.62627 R64 2.66737 0.00003 -0.00011 0.00003 -0.00009 2.66728 R65 2.62697 -0.00001 -0.00005 -0.00002 -0.00006 2.62691 R66 2.04312 -0.00005 -0.00002 -0.00001 -0.00003 2.04309 R67 2.64828 -0.00001 0.00009 -0.00001 0.00007 2.64835 R68 2.04779 -0.00000 -0.00000 -0.00000 -0.00001 2.04778 R69 2.62422 -0.00003 0.00005 -0.00002 0.00002 2.62424 R70 2.04745 0.00000 0.00001 0.00000 0.00001 2.04746 R71 2.63835 0.00000 0.00004 0.00000 0.00004 2.63839 R72 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R73 2.73404 -0.00002 0.00003 -0.00002 0.00002 2.73406 R74 2.66714 -0.00003 0.00018 -0.00003 0.00015 2.66730 R75 2.63861 -0.00000 -0.00002 -0.00000 -0.00002 2.63860 R76 2.62963 -0.00000 -0.00003 -0.00000 -0.00003 2.62960 R77 2.62658 0.00000 0.00001 0.00000 0.00002 2.62660 R78 2.04538 -0.00000 -0.00004 0.00000 -0.00004 2.04535 R79 2.64840 -0.00000 0.00003 -0.00001 0.00003 2.64843 R80 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R81 2.62346 -0.00001 0.00000 -0.00000 0.00000 2.62346 R82 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R83 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R84 2.65813 0.00001 -0.00032 0.00003 -0.00029 2.65784 R85 2.65809 -0.00003 -0.00030 0.00000 -0.00030 2.65779 R86 2.62830 0.00000 -0.00002 0.00001 -0.00001 2.62829 R87 2.66751 0.00001 0.00006 0.00000 0.00006 2.66757 R88 2.62630 -0.00000 -0.00002 -0.00000 -0.00003 2.62627 R89 2.04265 -0.00000 0.00002 0.00001 0.00002 2.04268 R90 2.64822 0.00000 0.00007 0.00000 0.00007 2.64829 R91 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04792 R92 2.62305 -0.00000 0.00002 -0.00001 0.00002 2.62306 R93 2.04753 0.00000 0.00000 -0.00000 0.00000 2.04753 R94 2.63873 0.00000 0.00004 -0.00000 0.00003 2.63877 R95 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R96 2.73152 0.00000 0.00009 -0.00001 0.00008 2.73160 R97 2.66757 -0.00001 0.00004 -0.00001 0.00003 2.66760 R98 2.63876 0.00000 0.00003 -0.00000 0.00002 2.63878 R99 2.62821 0.00001 0.00001 0.00001 0.00002 2.62823 R100 2.62630 -0.00000 -0.00002 -0.00000 -0.00003 2.62628 R101 2.04262 0.00001 0.00003 -0.00001 0.00003 2.04265 R102 2.64824 0.00001 0.00006 -0.00000 0.00006 2.64830 R103 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R104 2.62306 0.00001 0.00002 0.00000 0.00002 2.62308 R105 2.04753 0.00000 0.00000 -0.00000 0.00000 2.04753 R106 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 A1 2.07987 0.00001 -0.00023 -0.00000 -0.00023 2.07964 A2 2.10187 -0.00005 0.00004 -0.00004 0.00001 2.10188 A3 2.10144 0.00004 0.00018 0.00004 0.00023 2.10167 A4 2.09053 -0.00002 0.00025 -0.00002 0.00023 2.09076 A5 2.12486 0.00000 -0.00044 0.00009 -0.00035 2.12451 A6 2.06732 0.00002 0.00015 -0.00006 0.00009 2.06741 A7 2.11618 0.00001 0.00004 0.00002 0.00006 2.11625 A8 2.09385 -0.00002 -0.00041 -0.00003 -0.00043 2.09341 A9 2.07161 0.00001 0.00038 -0.00000 0.00038 2.07198 A10 2.07190 -0.00002 -0.00031 -0.00001 -0.00032 2.07158 A11 2.10570 0.00000 0.00013 0.00001 0.00014 2.10584 A12 2.10559 0.00001 0.00018 -0.00000 0.00017 2.10576 A13 2.11615 0.00001 0.00006 -0.00001 0.00006 2.11621 A14 2.07148 0.00003 0.00041 0.00002 0.00043 2.07191 A15 2.09401 -0.00004 -0.00046 -0.00002 -0.00048 2.09353 A16 2.09055 -0.00000 0.00023 0.00001 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-0.00105 -0.00019 -0.00125 -3.06221 D166 0.10083 -0.00002 -0.00250 -0.00007 -0.00257 0.09825 D167 -0.03708 -0.00001 -0.00095 -0.00016 -0.00111 -0.03819 D168 3.12471 -0.00000 -0.00239 -0.00004 -0.00243 3.12228 D169 3.11703 -0.00000 -0.00030 0.00008 -0.00023 3.11680 D170 -0.02316 0.00001 0.00087 -0.00002 0.00085 -0.02231 D171 0.03115 0.00001 0.00084 0.00002 0.00086 0.03201 D172 -3.10904 0.00002 0.00202 -0.00008 0.00194 -3.10710 D173 -3.12956 -0.00000 0.00015 -0.00010 0.00005 -3.12951 D174 -0.01801 -0.00001 -0.00067 -0.00018 -0.00085 -0.01886 D175 -0.03351 -0.00001 -0.00081 -0.00005 -0.00086 -0.03437 D176 3.07804 -0.00002 -0.00163 -0.00013 -0.00176 3.07628 D177 -0.00824 -0.00000 -0.00023 0.00000 -0.00023 -0.00847 D178 3.13663 0.00000 0.00009 -0.00004 0.00006 3.13669 D179 3.13196 -0.00001 -0.00141 0.00010 -0.00131 3.13065 D180 -0.00635 -0.00001 -0.00108 0.00006 -0.00102 -0.00737 D181 -0.01243 -0.00000 -0.00040 -0.00000 -0.00040 -0.01283 D182 3.14068 0.00000 -0.00001 0.00002 0.00001 3.14070 D183 3.12587 -0.00001 -0.00072 0.00003 -0.00069 3.12518 D184 -0.00420 -0.00000 -0.00034 0.00006 -0.00028 -0.00448 D185 0.01033 0.00000 0.00043 -0.00002 0.00041 0.01074 D186 -3.12043 0.00001 0.00053 0.00006 0.00058 -3.11985 D187 3.14037 -0.00000 0.00004 -0.00005 -0.00000 3.14037 D188 0.00961 0.00000 0.00014 0.00003 0.00017 0.00978 D189 0.01192 0.00000 0.00016 0.00005 0.00020 0.01212 D190 -3.09016 0.00001 0.00125 0.00015 0.00140 -3.08876 D191 -3.14048 0.00000 0.00006 -0.00003 0.00002 -3.14045 D192 0.04063 0.00001 0.00116 0.00007 0.00123 0.04185 D193 -0.00472 0.00001 0.00009 0.00008 0.00016 -0.00455 D194 -3.13997 0.00001 0.00117 0.00009 0.00125 -3.13871 D195 3.10090 -0.00000 -0.00092 -0.00002 -0.00093 3.09996 D196 -0.03435 -0.00000 0.00017 -0.00001 0.00016 -0.03419 D197 0.02566 0.00000 0.00053 0.00005 0.00058 0.02624 D198 -3.13423 -0.00000 0.00184 -0.00006 0.00178 -3.13245 D199 -3.12124 -0.00000 -0.00038 0.00004 -0.00034 -3.12158 D200 0.00205 -0.00000 0.00093 -0.00007 0.00087 0.00292 D201 3.12924 -0.00000 -0.00160 0.00000 -0.00160 3.12764 D202 -0.01023 -0.00000 -0.00130 0.00000 -0.00130 -0.01153 D203 -0.00539 -0.00000 -0.00041 0.00001 -0.00040 -0.00578 D204 3.13834 -0.00000 -0.00011 0.00001 -0.00010 3.13823 D205 3.12257 0.00000 0.00084 -0.00007 0.00077 3.12334 D206 -0.01799 0.00000 0.00035 0.00004 0.00038 -0.01760 D207 0.00346 0.00001 -0.00077 0.00007 -0.00070 0.00276 D208 -3.13710 0.00001 -0.00126 0.00017 -0.00109 -3.13819 D209 -0.00569 -0.00000 0.00011 -0.00002 0.00010 -0.00559 D210 3.13714 -0.00000 -0.00012 -0.00001 -0.00013 3.13701 D211 3.13488 -0.00000 0.00060 -0.00012 0.00048 3.13536 D212 -0.00547 -0.00001 0.00037 -0.00011 0.00026 -0.00522 D213 0.00242 -0.00000 0.00039 -0.00004 0.00035 0.00277 D214 -3.13923 -0.00000 -0.00001 -0.00002 -0.00003 -3.13926 D215 -3.14042 -0.00000 0.00062 -0.00005 0.00058 -3.13984 D216 0.00112 0.00000 0.00022 -0.00003 0.00019 0.00132 D217 0.00324 0.00000 -0.00023 0.00004 -0.00019 0.00305 D218 -3.14049 0.00000 -0.00053 0.00004 -0.00049 -3.14097 D219 -3.13830 0.00000 0.00017 0.00002 0.00019 -3.13811 D220 0.00116 0.00000 -0.00012 0.00002 -0.00010 0.00105 D221 0.03962 -0.00000 -0.00100 0.00001 -0.00098 0.03863 D222 3.14128 0.00000 -0.00035 0.00002 -0.00032 3.14096 D223 -3.10210 0.00000 -0.00097 0.00009 -0.00088 -3.10297 D224 -0.00043 0.00001 -0.00032 0.00010 -0.00022 -0.00065 D225 3.14106 -0.00001 -0.00026 -0.00009 -0.00035 3.14071 D226 0.03895 -0.00001 -0.00079 0.00000 -0.00079 0.03816 D227 -0.00041 -0.00001 -0.00029 -0.00017 -0.00046 -0.00087 D228 -3.10252 -0.00001 -0.00082 -0.00008 -0.00090 -3.10342 D229 3.11944 0.00000 -0.00040 -0.00005 -0.00045 3.11899 D230 -0.01215 -0.00000 -0.00184 -0.00009 -0.00193 -0.01408 D231 0.02212 -0.00000 -0.00111 -0.00006 -0.00117 0.02095 D232 -3.10947 -0.00001 -0.00255 -0.00010 -0.00265 -3.11212 D233 -3.12680 0.00000 0.00083 0.00009 0.00092 -3.12588 D234 0.00108 -0.00000 0.00079 -0.00000 0.00079 0.00187 D235 -0.02123 0.00001 0.00140 0.00011 0.00151 -0.01972 D236 3.10665 0.00000 0.00136 0.00001 0.00137 3.10802 D237 -0.00769 0.00000 0.00008 -0.00000 0.00008 -0.00761 D238 3.13752 -0.00000 -0.00014 -0.00002 -0.00016 3.13736 D239 3.12402 0.00001 0.00150 0.00004 0.00154 3.12556 D240 -0.01396 0.00000 0.00128 0.00002 0.00130 -0.01266 D241 -0.00783 0.00000 0.00067 0.00003 0.00070 -0.00713 D242 3.14108 -0.00000 0.00022 0.00002 0.00025 3.14133 D243 3.13013 0.00000 0.00089 0.00004 0.00094 3.13107 D244 -0.00414 0.00000 0.00045 0.00004 0.00048 -0.00366 D245 0.00895 0.00000 -0.00038 0.00002 -0.00037 0.00858 D246 -3.12732 -0.00000 -0.00072 -0.00000 -0.00073 -3.12805 D247 -3.13998 0.00000 0.00007 0.00002 0.00009 -3.13990 D248 0.00693 -0.00000 -0.00028 -0.00000 -0.00028 0.00666 D249 0.00520 -0.00000 -0.00063 -0.00008 -0.00071 0.00449 D250 -3.11844 -0.00000 -0.00057 0.00005 -0.00052 -3.11896 D251 3.14148 -0.00000 -0.00029 -0.00006 -0.00035 3.14113 D252 0.01785 0.00000 -0.00023 0.00007 -0.00016 0.01768 D253 -0.00132 -0.00000 -0.00096 -0.00010 -0.00105 -0.00237 D254 3.12416 -0.00000 -0.00109 -0.00013 -0.00121 3.12294 D255 3.12397 -0.00001 -0.00101 -0.00021 -0.00122 3.12274 D256 -0.03375 -0.00001 -0.00114 -0.00024 -0.00138 -0.03513 D257 0.00107 0.00001 0.00077 0.00016 0.00093 0.00201 D258 3.10704 0.00001 0.00124 0.00008 0.00132 3.10836 D259 -3.12697 0.00001 0.00088 0.00019 0.00107 -3.12590 D260 -0.02100 0.00001 0.00134 0.00011 0.00145 -0.01955 D261 -3.11872 -0.00001 -0.00046 -0.00006 -0.00052 -3.11924 D262 0.01759 -0.00000 -0.00014 0.00001 -0.00013 0.01746 D263 0.00512 -0.00001 -0.00060 -0.00009 -0.00069 0.00443 D264 3.14144 0.00000 -0.00028 -0.00002 -0.00031 3.14113 D265 3.11971 -0.00000 -0.00048 -0.00015 -0.00063 3.11908 D266 -0.01202 -0.00001 -0.00188 -0.00014 -0.00202 -0.01404 D267 0.02190 -0.00001 -0.00106 -0.00005 -0.00111 0.02079 D268 -3.10983 -0.00001 -0.00246 -0.00004 -0.00249 -3.11233 D269 -0.00763 0.00000 0.00007 -0.00002 0.00005 -0.00758 D270 3.13753 -0.00000 -0.00014 0.00001 -0.00013 3.13739 D271 3.12422 0.00001 0.00145 -0.00003 0.00142 3.12564 D272 -0.01382 0.00001 0.00124 -0.00000 0.00123 -0.01258 D273 -0.00774 0.00000 0.00064 0.00004 0.00068 -0.00706 D274 3.14110 -0.00000 0.00022 0.00002 0.00024 3.14134 D275 3.13027 0.00001 0.00086 0.00001 0.00087 3.13114 D276 -0.00407 0.00000 0.00043 -0.00001 0.00043 -0.00364 D277 0.00887 -0.00000 -0.00036 0.00002 -0.00034 0.00853 D278 -3.12743 -0.00001 -0.00069 -0.00005 -0.00073 -3.12816 D279 -3.14000 0.00000 0.00007 0.00003 0.00010 -3.13990 D280 0.00688 -0.00000 -0.00026 -0.00003 -0.00029 0.00659 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.049226 0.001800 NO RMS Displacement 0.009963 0.001200 NO Predicted change in Energy=-1.545131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663400 0.000058 0.000426 2 6 0 -0.051111 1.199355 -0.207631 3 6 0 -1.458700 1.180149 -0.229785 4 6 0 -2.171293 0.000555 0.000690 5 6 0 -1.459105 -1.179179 0.231712 6 6 0 -0.051529 -1.198863 0.209383 7 7 0 0.607332 -2.424569 0.439836 8 6 0 0.550214 -3.558915 -0.391022 9 6 0 -0.047562 -3.715422 -1.637820 10 6 0 0.066192 -4.954182 -2.257853 11 6 0 0.763493 -6.010405 -1.655900 12 6 0 1.360556 -5.846086 -0.413393 13 6 0 1.253529 -4.612390 0.231703 14 6 0 1.728213 -4.114565 1.504536 15 6 0 1.302573 -2.772952 1.609882 16 6 0 1.529844 -2.019501 2.755326 17 6 0 2.231546 -2.620048 3.794244 18 6 0 2.686384 -3.942110 3.697626 19 6 0 2.433164 -4.696764 2.559712 20 1 0 2.768106 -5.725414 2.494459 21 1 0 3.231282 -4.381102 4.524837 22 1 0 2.426054 -2.052576 4.696695 23 1 0 1.172899 -1.002464 2.839801 24 1 0 1.900297 -6.662751 0.051697 25 1 0 0.835348 -6.962962 -2.167089 26 1 0 -0.394566 -5.102018 -3.227471 27 1 0 -0.583984 -2.906371 -2.116528 28 6 0 -2.184574 -2.365210 0.567302 29 7 0 -2.777178 -3.308100 0.859957 30 7 0 -3.582394 0.000591 -0.000076 31 6 0 -4.400794 0.412241 1.060421 32 6 0 -4.040411 0.883939 2.318421 33 6 0 -5.065818 1.217958 3.195771 34 6 0 -6.412398 1.081253 2.830121 35 6 0 -6.762256 0.602996 1.574109 36 6 0 -5.751030 0.261628 0.673549 37 6 0 -5.750059 -0.260411 -0.676867 38 6 0 -4.399272 -0.410997 -1.061777 39 6 0 -4.037041 -0.882622 -2.319277 40 6 0 -5.061153 -1.216629 -3.198139 41 6 0 -6.408267 -1.079982 -2.834436 42 6 0 -6.759964 -0.601778 -1.578915 43 1 0 -7.802493 -0.493292 -1.303188 44 1 0 -7.181889 -1.349031 -3.543642 45 1 0 -4.809851 -1.588461 -4.184524 46 1 0 -2.998726 -0.986505 -2.608064 47 1 0 -7.804377 0.494471 1.296862 48 1 0 -7.187061 1.350307 3.538188 49 1 0 -4.815968 1.589850 4.182501 50 1 0 -3.002524 0.987892 2.608720 51 6 0 -2.183676 2.366633 -0.564839 52 7 0 -2.775856 3.309911 -0.857098 53 7 0 0.607983 2.425115 -0.437332 54 6 0 1.303138 2.774485 -1.607133 55 6 0 1.529809 2.022247 -2.753516 56 6 0 2.231743 2.623581 -3.791817 57 6 0 2.687364 3.945259 -3.693697 58 6 0 2.434697 4.698750 -2.554894 59 6 0 1.729541 4.115754 -1.500294 60 6 0 1.255208 4.612404 -0.226877 61 6 0 0.551421 3.558584 0.394736 62 6 0 -0.046367 3.714062 1.641657 63 6 0 0.067981 4.952101 2.263031 64 6 0 0.765819 6.008622 1.662234 65 6 0 1.362813 5.845351 0.419553 66 1 0 1.902909 6.662278 -0.044667 67 1 0 0.838104 6.960603 2.174435 68 1 0 -0.392775 5.099142 3.232771 69 1 0 -0.583323 2.904798 2.119415 70 1 0 2.770216 5.727142 -2.488539 71 1 0 3.232434 4.384898 -4.520451 72 1 0 2.425830 2.057072 -4.694963 73 1 0 1.172176 1.005555 -2.839155 74 7 0 2.077006 -0.000599 -0.001122 75 6 0 2.901784 -0.626629 -0.952952 76 6 0 2.555321 -1.332145 -2.100395 77 6 0 3.583112 -1.832004 -2.891108 78 6 0 4.928149 -1.627889 -2.554697 79 6 0 5.268850 -0.907916 -1.417909 80 6 0 4.251543 -0.398515 -0.608304 81 6 0 4.253666 0.394284 0.600387 82 6 0 2.905108 0.624369 0.948479 83 6 0 2.562626 1.330716 2.096567 84 6 0 3.593166 1.829253 2.884537 85 6 0 4.937049 1.623059 2.544775 86 6 0 5.273810 0.902357 1.407267 87 1 0 6.312717 0.731524 1.149979 88 1 0 5.717201 2.025090 3.180166 89 1 0 3.347887 2.385956 3.781395 90 1 0 1.530951 1.485392 2.379610 91 1 0 6.308662 -0.738606 -1.163279 92 1 0 5.706097 -2.030919 -3.192154 93 1 0 3.334749 -2.388106 -3.787488 94 1 0 1.522704 -1.485183 -2.380947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531810 0.0437391 0.0332364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0297732360 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0116644193 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000000 0.000069 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161054787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 4265 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-14 for 2792 2765. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740162 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101303 -0.000006096 0.000007973 2 6 -0.000003359 0.000006331 -0.000007825 3 6 0.000017450 -0.000014079 -0.000006468 4 6 0.000001186 0.000002517 0.000000851 5 6 0.000011931 0.000012411 0.000000354 6 6 0.000007997 0.000007994 0.000015322 7 7 -0.000003224 -0.000003487 0.000007731 8 6 0.000001565 -0.000004005 0.000001678 9 6 0.000002335 -0.000009747 0.000003834 10 6 -0.000001119 0.000000779 0.000003206 11 6 -0.000000459 0.000000807 0.000003925 12 6 -0.000000563 -0.000002311 0.000004944 13 6 0.000002582 0.000005362 0.000002902 14 6 -0.000005512 -0.000006326 0.000007910 15 6 0.000007812 -0.000004050 0.000010675 16 6 -0.000008876 -0.000013193 -0.000025300 17 6 0.000004311 0.000005971 0.000003649 18 6 0.000000785 -0.000005031 0.000006400 19 6 -0.000001155 0.000002157 -0.000000038 20 1 -0.000000999 -0.000001437 0.000001475 21 1 -0.000000238 -0.000003619 0.000002939 22 1 -0.000003279 -0.000005050 0.000000516 23 1 -0.000033544 0.000015998 -0.000001292 24 1 -0.000000505 -0.000000048 0.000004365 25 1 0.000001089 0.000000983 0.000004663 26 1 0.000001042 0.000001423 0.000003380 27 1 0.000001193 -0.000001601 0.000001360 28 6 -0.000006659 -0.000008400 0.000006719 29 7 0.000001410 0.000000956 0.000000728 30 7 -0.000009582 0.000005315 -0.000004041 31 6 0.000001560 0.000003502 0.000001924 32 6 -0.000001307 -0.000003009 -0.000000510 33 6 -0.000000913 -0.000001470 -0.000000819 34 6 0.000000041 -0.000002291 -0.000001074 35 6 0.000000549 -0.000001366 -0.000000233 36 6 -0.000001055 0.000002234 -0.000001835 37 6 -0.000000968 -0.000001795 0.000001306 38 6 0.000001760 -0.000005896 -0.000000822 39 6 -0.000000341 0.000003795 0.000002427 40 6 -0.000000679 0.000001473 0.000000407 41 6 0.000000445 0.000002729 0.000000336 42 6 0.000000887 0.000001193 -0.000000223 43 1 0.000000221 0.000001005 0.000000065 44 1 0.000000266 0.000002023 0.000000695 45 1 0.000000419 0.000002859 0.000001046 46 1 -0.000000330 0.000000935 -0.000000556 47 1 0.000000050 -0.000000499 -0.000000577 48 1 -0.000000047 -0.000001823 -0.000001359 49 1 -0.000000108 -0.000002608 -0.000001429 50 1 -0.000000358 -0.000000912 -0.000000197 51 6 -0.000001013 0.000004374 0.000003584 52 7 0.000002442 -0.000000872 -0.000004024 53 7 -0.000000693 -0.000014693 0.000013014 54 6 -0.000006955 -0.000000444 -0.000010818 55 6 -0.000002246 0.000019262 0.000007868 56 6 0.000003720 -0.000003065 -0.000006011 57 6 -0.000002351 0.000006850 -0.000003708 58 6 0.000000950 0.000001868 -0.000001171 59 6 0.000001036 -0.000003236 -0.000000186 60 6 0.000002664 -0.000003839 -0.000006849 61 6 -0.000003568 0.000006137 -0.000008291 62 6 -0.000002486 0.000003706 -0.000004094 63 6 -0.000001459 -0.000001461 -0.000003529 64 6 -0.000001303 -0.000000831 -0.000003583 65 6 -0.000000266 0.000003326 -0.000002360 66 1 -0.000001096 -0.000000255 -0.000003949 67 1 0.000000610 -0.000001115 -0.000004396 68 1 0.000001107 -0.000002125 -0.000002933 69 1 -0.000002997 -0.000000634 -0.000005591 70 1 -0.000000910 0.000001688 -0.000003701 71 1 0.000000159 0.000003586 -0.000002590 72 1 0.000000346 0.000002750 -0.000001110 73 1 -0.000034128 -0.000009648 -0.000016039 74 7 -0.000008275 0.000002395 -0.000003147 75 6 -0.000001362 -0.000000277 -0.000000240 76 6 -0.000021796 -0.000013630 -0.000001320 77 6 0.000003495 0.000002875 0.000001928 78 6 -0.000002622 0.000000179 -0.000000818 79 6 0.000003149 -0.000000589 -0.000006618 80 6 0.000004095 -0.000006129 -0.000002742 81 6 0.000002046 0.000007054 0.000003385 82 6 0.000002158 -0.000005923 0.000001238 83 6 -0.000022901 0.000023097 0.000011594 84 6 0.000002294 -0.000002913 -0.000000964 85 6 -0.000002533 -0.000000738 0.000000930 86 6 -0.000002117 0.000001168 0.000007445 87 1 -0.000001134 0.000000970 -0.000001464 88 1 -0.000000327 -0.000003016 -0.000002075 89 1 -0.000000440 -0.000002008 -0.000001354 90 1 0.000007104 0.000002423 0.000000185 91 1 -0.000000878 -0.000001680 0.000001769 92 1 0.000000228 0.000002899 0.000002709 93 1 0.000000227 0.000001915 0.000001492 94 1 0.000003015 -0.000000005 -0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101303 RMS 0.000008600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071744 RMS 0.000012234 Search for a local minimum. Step number 23 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 1.86D-06 DEPred=-1.55D-06 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.35D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00479 0.00573 0.00874 0.01477 0.01590 Eigenvalues --- 0.01632 0.01639 0.01648 0.01715 0.01755 Eigenvalues --- 0.01764 0.01765 0.01769 0.01817 0.01851 Eigenvalues --- 0.01854 0.01881 0.01891 0.01898 0.01901 Eigenvalues --- 0.01907 0.01922 0.01930 0.01936 0.01938 Eigenvalues --- 0.01949 0.01960 0.01962 0.01968 0.01979 Eigenvalues --- 0.01993 0.02026 0.02051 0.02072 0.02086 Eigenvalues --- 0.02088 0.02105 0.02122 0.02122 0.02123 Eigenvalues --- 0.02125 0.02126 0.02127 0.02129 0.02145 Eigenvalues --- 0.02149 0.02153 0.02153 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02168 Eigenvalues --- 0.02175 0.02190 0.02193 0.02194 0.02194 Eigenvalues --- 0.02194 0.02195 0.02196 0.02197 0.02199 Eigenvalues --- 0.02205 0.02206 0.02208 0.02211 0.02211 Eigenvalues --- 0.02212 0.02214 0.02216 0.02217 0.02217 Eigenvalues --- 0.02221 0.02231 0.02270 0.02457 0.02528 Eigenvalues --- 0.02593 0.03907 0.04995 0.05005 0.05040 Eigenvalues --- 0.05965 0.06444 0.09936 0.15905 0.15934 Eigenvalues --- 0.15960 0.15966 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16011 0.16019 0.16027 0.16291 0.16531 Eigenvalues --- 0.21790 0.21983 0.21993 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22005 0.22426 0.22578 Eigenvalues --- 0.22595 0.22597 0.22611 0.22616 0.22620 Eigenvalues --- 0.22676 0.23171 0.23810 0.24209 0.24305 Eigenvalues --- 0.24477 0.24489 0.24495 0.24520 0.24576 Eigenvalues --- 0.24747 0.24865 0.24932 0.24961 0.24978 Eigenvalues --- 0.24982 0.24988 0.24990 0.24994 0.24997 Eigenvalues --- 0.25004 0.25017 0.25092 0.25143 0.25317 Eigenvalues --- 0.25718 0.28839 0.30263 0.31603 0.33254 Eigenvalues --- 0.35551 0.35564 0.35565 0.35572 0.35573 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35696 Eigenvalues --- 0.35702 0.35770 0.35776 0.35837 0.35939 Eigenvalues --- 0.36007 0.36248 0.36427 0.36513 0.36548 Eigenvalues --- 0.36591 0.36640 0.37594 0.38929 0.39105 Eigenvalues --- 0.40168 0.40414 0.40509 0.40645 0.40798 Eigenvalues --- 0.40889 0.41433 0.41978 0.42208 0.42633 Eigenvalues --- 0.42723 0.42754 0.42808 0.42821 0.42898 Eigenvalues --- 0.42955 0.43033 0.43128 0.43339 0.43361 Eigenvalues --- 0.43641 0.43723 0.43744 0.43886 0.43953 Eigenvalues --- 0.44160 0.44262 0.44611 0.44634 0.44651 Eigenvalues --- 0.44656 0.44728 0.44874 0.44953 0.44994 Eigenvalues --- 0.45549 0.45991 0.46125 0.46294 0.46304 Eigenvalues --- 0.46308 0.46314 0.46337 0.46356 0.46608 Eigenvalues --- 0.46733 0.46995 0.46998 0.47009 0.47029 Eigenvalues --- 0.47041 0.47069 0.47099 0.47142 0.47235 Eigenvalues --- 0.47401 0.47425 0.47432 0.47474 0.47547 Eigenvalues --- 0.47722 0.48100 0.49247 0.55528 1.31938 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.82403387D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19999 0.58265 0.00000 0.16211 0.00000 En-DIIS coefs: 0.00000 0.05525 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00992989 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 -0.00003 0.00023 -0.00005 0.00018 2.66739 R2 2.66726 -0.00002 0.00025 -0.00008 0.00017 2.66742 R3 2.67133 0.00004 0.00009 0.00007 0.00016 2.67149 R4 2.66053 0.00001 0.00007 0.00014 0.00021 2.66075 R5 2.66556 0.00002 -0.00018 0.00007 -0.00010 2.66545 R6 2.64045 0.00000 -0.00005 -0.00006 -0.00011 2.64034 R7 2.70277 0.00000 -0.00005 0.00003 -0.00002 2.70275 R8 2.64045 0.00001 -0.00005 -0.00006 -0.00011 2.64034 R9 2.66660 -0.00001 0.00010 0.00011 0.00022 2.66681 R10 2.66053 0.00000 0.00010 0.00006 0.00016 2.66069 R11 2.70277 0.00000 -0.00005 0.00002 -0.00003 2.70274 R12 2.66549 0.00003 -0.00016 0.00004 -0.00012 2.66537 R13 2.65930 0.00002 0.00012 0.00016 0.00029 2.65959 R14 2.65487 0.00004 0.00033 -0.00000 0.00033 2.65520 R15 2.62960 0.00001 0.00003 -0.00002 0.00002 2.62961 R16 2.66729 -0.00001 -0.00013 -0.00004 -0.00017 2.66713 R17 2.62659 -0.00000 -0.00002 0.00001 -0.00001 2.62658 R18 2.04534 -0.00000 0.00003 -0.00003 -0.00000 2.04533 R19 2.64844 -0.00001 -0.00002 -0.00001 -0.00004 2.64840 R20 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04781 R21 2.62346 -0.00000 -0.00000 -0.00001 -0.00002 2.62344 R22 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R23 2.63859 0.00001 0.00002 -0.00001 0.00001 2.63861 R24 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R25 2.73407 -0.00001 -0.00002 -0.00004 -0.00007 2.73401 R26 2.66726 0.00002 0.00009 -0.00000 0.00009 2.66735 R27 2.63839 0.00000 -0.00003 -0.00000 -0.00003 2.63836 R28 2.62623 0.00004 0.00013 -0.00003 0.00011 2.62634 R29 2.62692 -0.00000 0.00005 -0.00002 0.00003 2.62695 R30 2.04310 0.00001 0.00006 -0.00014 -0.00008 2.04302 R31 2.64836 -0.00000 -0.00007 -0.00003 -0.00009 2.64826 R32 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R33 2.62425 -0.00001 -0.00004 -0.00001 -0.00005 2.62420 R34 2.04746 0.00000 -0.00000 -0.00000 -0.00000 2.04746 R35 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R36 2.17595 -0.00000 0.00003 -0.00002 0.00001 2.17596 R37 2.64824 -0.00000 -0.00008 -0.00010 -0.00018 2.64806 R38 2.64825 0.00000 -0.00007 -0.00009 -0.00016 2.64809 R39 2.62865 -0.00000 0.00001 0.00000 0.00001 2.62866 R40 2.66946 -0.00000 0.00001 0.00004 0.00006 2.66952 R41 2.62718 0.00000 0.00000 0.00000 0.00001 2.62718 R42 2.04605 0.00000 0.00001 -0.00000 0.00000 2.04605 R43 2.64944 0.00000 0.00001 0.00000 0.00001 2.64945 R44 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R45 2.62440 0.00000 0.00000 0.00000 0.00001 2.62441 R46 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R47 2.63894 -0.00000 0.00001 0.00000 0.00001 2.63895 R48 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R49 2.73596 0.00000 0.00001 0.00001 0.00001 2.73597 R50 2.66944 -0.00000 0.00002 0.00004 0.00005 2.66949 R51 2.63895 0.00000 0.00001 0.00000 0.00001 2.63896 R52 2.62865 0.00000 0.00001 0.00000 0.00001 2.62867 R53 2.62717 -0.00000 0.00000 0.00000 0.00000 2.62718 R54 2.04605 0.00000 0.00001 -0.00000 0.00000 2.04605 R55 2.64944 0.00000 0.00001 0.00000 0.00001 2.64945 R56 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R57 2.62441 0.00000 0.00000 0.00000 0.00001 2.62442 R58 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R60 2.17595 -0.00000 0.00003 -0.00002 0.00001 2.17596 R61 2.65487 0.00001 0.00021 0.00012 0.00032 2.65519 R62 2.65927 0.00002 0.00009 0.00018 0.00028 2.65955 R63 2.62627 -0.00000 0.00004 0.00004 0.00008 2.62635 R64 2.66728 0.00001 0.00006 0.00005 0.00010 2.66739 R65 2.62691 -0.00000 0.00005 -0.00002 0.00002 2.62693 R66 2.04309 -0.00000 0.00004 -0.00014 -0.00010 2.04299 R67 2.64835 0.00000 -0.00004 -0.00005 -0.00009 2.64826 R68 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R69 2.62424 -0.00001 -0.00002 -0.00004 -0.00006 2.62419 R70 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R71 2.63839 -0.00000 -0.00003 -0.00000 -0.00004 2.63836 R72 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R73 2.73406 -0.00001 -0.00000 -0.00007 -0.00008 2.73399 R74 2.66730 -0.00001 -0.00011 -0.00006 -0.00018 2.66712 R75 2.63860 0.00000 0.00002 -0.00001 0.00001 2.63860 R76 2.62960 0.00001 0.00002 -0.00000 0.00002 2.62961 R77 2.62660 -0.00000 -0.00002 0.00001 -0.00000 2.62659 R78 2.04535 0.00000 0.00003 -0.00002 0.00001 2.04535 R79 2.64843 -0.00000 -0.00001 -0.00003 -0.00004 2.64839 R80 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04781 R81 2.62346 -0.00000 0.00000 -0.00001 -0.00001 2.62345 R82 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04740 R83 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R84 2.65784 0.00002 0.00021 0.00004 0.00024 2.65808 R85 2.65779 0.00002 0.00022 -0.00003 0.00019 2.65798 R86 2.62829 0.00000 0.00000 0.00002 0.00002 2.62832 R87 2.66757 -0.00000 -0.00004 -0.00001 -0.00005 2.66753 R88 2.62627 -0.00000 0.00002 -0.00000 0.00002 2.62629 R89 2.04268 0.00000 -0.00002 0.00000 -0.00002 2.04266 R90 2.64829 -0.00000 -0.00005 -0.00001 -0.00006 2.64823 R91 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04791 R92 2.62306 -0.00000 -0.00001 -0.00001 -0.00002 2.62304 R93 2.04753 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R94 2.63877 -0.00000 -0.00002 -0.00000 -0.00003 2.63874 R95 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R96 2.73160 -0.00001 -0.00006 0.00000 -0.00006 2.73154 R97 2.66760 0.00000 -0.00003 0.00001 -0.00002 2.66759 R98 2.63878 0.00000 -0.00002 0.00000 -0.00001 2.63877 R99 2.62823 0.00000 -0.00001 -0.00001 -0.00002 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-3.13926 -0.00000 0.00003 -0.00009 -0.00006 -3.13931 D215 -3.13984 -0.00000 -0.00040 -0.00013 -0.00053 -3.14037 D216 0.00132 0.00000 -0.00013 -0.00006 -0.00020 0.00112 D217 0.00305 0.00000 0.00013 0.00014 0.00027 0.00332 D218 -3.14097 0.00000 0.00034 0.00015 0.00049 -3.14048 D219 -3.13811 -0.00000 -0.00014 0.00007 -0.00006 -3.13817 D220 0.00105 0.00000 0.00007 0.00008 0.00015 0.00121 D221 0.03863 -0.00001 0.00071 0.00006 0.00077 0.03940 D222 3.14096 0.00000 0.00027 -0.00003 0.00024 3.14120 D223 -3.10297 -0.00000 0.00064 -0.00001 0.00063 -3.10234 D224 -0.00065 0.00000 0.00020 -0.00009 0.00011 -0.00054 D225 3.14071 0.00000 0.00021 0.00001 0.00022 3.14093 D226 0.03816 -0.00001 0.00055 -0.00009 0.00046 0.03862 D227 -0.00087 -0.00000 0.00028 0.00007 0.00036 -0.00052 D228 -3.10342 -0.00001 0.00062 -0.00003 0.00059 -3.10282 D229 3.11899 0.00001 0.00033 -0.00010 0.00024 3.11923 D230 -0.01408 0.00001 0.00140 -0.00010 0.00130 -0.01278 D231 0.02095 -0.00000 0.00082 -0.00000 0.00081 0.02176 D232 -3.11212 -0.00001 0.00188 -0.00000 0.00188 -3.11025 D233 -3.12588 -0.00000 -0.00067 0.00010 -0.00057 -3.12644 D234 0.00187 -0.00001 -0.00059 0.00007 -0.00051 0.00135 D235 -0.01972 0.00000 -0.00106 0.00003 -0.00103 -0.02075 D236 3.10802 0.00000 -0.00098 -0.00000 -0.00098 3.10704 D237 -0.00761 0.00000 -0.00004 -0.00001 -0.00005 -0.00766 D238 3.13736 0.00000 0.00012 -0.00003 0.00010 3.13746 D239 3.12556 0.00000 -0.00109 -0.00001 -0.00110 3.12446 D240 -0.01266 0.00000 -0.00093 -0.00003 -0.00095 -0.01361 D241 -0.00713 0.00000 -0.00050 -0.00000 -0.00051 -0.00764 D242 3.14133 0.00000 -0.00016 -0.00005 -0.00021 3.14112 D243 3.13107 0.00000 -0.00067 0.00002 -0.00065 3.13041 D244 -0.00366 0.00000 -0.00033 -0.00003 -0.00035 -0.00401 D245 0.00858 -0.00000 0.00026 0.00003 0.00029 0.00887 D246 -3.12805 -0.00000 0.00051 -0.00000 0.00051 -3.12754 D247 -3.13990 -0.00000 -0.00008 0.00007 -0.00001 -3.13991 D248 0.00666 -0.00000 0.00017 0.00004 0.00021 0.00687 D249 0.00449 -0.00000 0.00050 -0.00004 0.00046 0.00495 D250 -3.11896 0.00000 0.00039 0.00000 0.00039 -3.11857 D251 3.14113 -0.00000 0.00025 -0.00001 0.00024 3.14137 D252 0.01768 0.00000 0.00014 0.00003 0.00017 0.01785 D253 -0.00237 0.00001 0.00075 -0.00003 0.00072 -0.00164 D254 3.12294 0.00001 0.00084 0.00002 0.00086 3.12381 D255 3.12274 0.00000 0.00085 -0.00006 0.00079 3.12353 D256 -0.03513 0.00000 0.00094 -0.00001 0.00093 -0.03420 D257 0.00201 -0.00000 -0.00064 -0.00003 -0.00067 0.00134 D258 3.10836 0.00001 -0.00094 0.00006 -0.00087 3.10749 D259 -3.12590 -0.00000 -0.00071 -0.00007 -0.00078 -3.12669 D260 -0.01955 0.00001 -0.00101 0.00002 -0.00099 -0.02054 D261 -3.11924 -0.00000 0.00039 -0.00009 0.00029 -3.11895 D262 0.01746 -0.00000 0.00012 -0.00005 0.00007 0.01753 D263 0.00443 -0.00000 0.00048 -0.00004 0.00045 0.00488 D264 3.14113 -0.00000 0.00022 0.00001 0.00022 3.14136 D265 3.11908 0.00001 0.00040 0.00011 0.00051 3.11959 D266 -0.01404 0.00001 0.00139 0.00013 0.00151 -0.01253 D267 0.02079 -0.00001 0.00077 -0.00000 0.00076 0.02156 D268 -3.11233 -0.00001 0.00176 0.00001 0.00177 -3.11056 D269 -0.00758 0.00000 -0.00003 0.00000 -0.00003 -0.00760 D270 3.13739 0.00000 0.00011 -0.00002 0.00008 3.13747 D271 3.12564 0.00000 -0.00101 -0.00001 -0.00102 3.12462 D272 -0.01258 0.00000 -0.00087 -0.00004 -0.00091 -0.01349 D273 -0.00706 0.00000 -0.00048 -0.00002 -0.00050 -0.00756 D274 3.14134 -0.00000 -0.00016 -0.00005 -0.00020 3.14114 D275 3.13114 0.00000 -0.00062 0.00001 -0.00061 3.13053 D276 -0.00364 0.00000 -0.00029 -0.00002 -0.00031 -0.00395 D277 0.00853 -0.00000 0.00024 0.00004 0.00028 0.00881 D278 -3.12816 -0.00000 0.00051 -0.00001 0.00050 -3.12766 D279 -3.13990 -0.00000 -0.00008 0.00006 -0.00002 -3.13992 D280 0.00659 -0.00000 0.00018 0.00002 0.00020 0.00680 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.051868 0.001800 NO RMS Displacement 0.009930 0.001200 NO Predicted change in Energy=-1.907629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663423 0.000049 -0.000207 2 6 0 -0.050921 1.199328 -0.209575 3 6 0 -1.458606 1.179789 -0.232439 4 6 0 -2.171023 0.000600 0.000292 5 6 0 -1.459034 -1.178677 0.233884 6 6 0 -0.051392 -1.198689 0.210765 7 7 0 0.607290 -2.424417 0.441224 8 6 0 0.544276 -3.560073 -0.387673 9 6 0 -0.058436 -3.716993 -1.632050 10 6 0 0.050357 -4.956787 -2.250896 11 6 0 0.747772 -6.013647 -1.650241 12 6 0 1.350250 -5.848765 -0.410437 13 6 0 1.248289 -4.613959 0.233367 14 6 0 1.730239 -4.114992 1.502978 15 6 0 1.308099 -2.772223 1.608325 16 6 0 1.544129 -2.017461 2.751201 17 6 0 2.250229 -2.618038 3.787138 18 6 0 2.701127 -3.941386 3.690356 19 6 0 2.439701 -4.697195 2.555101 20 1 0 2.771882 -5.726717 2.489496 21 1 0 3.249619 -4.380333 4.515209 22 1 0 2.451466 -2.049358 4.687351 23 1 0 1.191256 -0.999097 2.836255 24 1 0 1.890441 -6.665791 0.053494 25 1 0 0.815680 -6.967030 -2.160425 26 1 0 -0.414291 -5.104858 -3.218619 27 1 0 -0.594505 -2.907372 -2.110183 28 6 0 -2.184941 -2.363555 0.572512 29 7 0 -2.778080 -3.305289 0.867810 30 7 0 -3.582239 0.000554 -0.000670 31 6 0 -4.400788 0.408871 1.060872 32 6 0 -4.040588 0.877282 2.320157 33 6 0 -5.066166 1.208569 3.198347 34 6 0 -6.412687 1.072552 2.832197 35 6 0 -6.762341 0.597829 1.574785 36 6 0 -5.750972 0.259201 0.673343 37 6 0 -5.749674 -0.258712 -0.678668 38 6 0 -4.398752 -0.407929 -1.063736 39 6 0 -4.036090 -0.876181 -2.322380 40 6 0 -5.059941 -1.207818 -3.202448 41 6 0 -6.407173 -1.072294 -2.838735 42 6 0 -6.759282 -0.597700 -1.581956 43 1 0 -7.801910 -0.490241 -1.306197 44 1 0 -7.180572 -1.339398 -3.548917 45 1 0 -4.808350 -1.576877 -4.189800 46 1 0 -2.997689 -0.979181 -2.611180 47 1 0 -7.804424 0.489974 1.297128 48 1 0 -7.187476 1.339370 3.540972 49 1 0 -4.816513 1.577739 4.186148 50 1 0 -3.002758 0.980679 2.610864 51 6 0 -2.184028 2.365278 -0.569991 52 7 0 -2.776780 3.307571 -0.864280 53 7 0 0.607817 2.425500 -0.437760 54 6 0 1.308929 2.776106 -1.603836 55 6 0 1.545330 2.024125 -2.748472 56 6 0 2.251700 2.627198 -3.782764 57 6 0 2.702510 3.950325 -3.682666 58 6 0 2.440775 4.703379 -2.545661 59 6 0 1.731062 4.118632 -1.495120 60 6 0 1.248887 4.614496 -0.224391 61 6 0 0.544779 3.559084 0.393936 62 6 0 -0.058224 3.712947 1.638554 63 6 0 0.050450 4.951218 2.260480 64 6 0 0.747938 6.009561 1.662542 65 6 0 1.350655 5.847731 0.422446 66 1 0 1.890877 6.665924 -0.039387 67 1 0 0.815695 6.961704 2.175056 68 1 0 -0.414432 5.096927 3.228449 69 1 0 -0.594513 2.902186 2.114530 70 1 0 2.772932 5.732744 -2.477513 71 1 0 3.251233 4.391279 -4.506295 72 1 0 2.453274 2.060692 -4.684272 73 1 0 1.192644 1.005918 -2.835965 74 7 0 2.077114 -0.000967 -0.002420 75 6 0 2.901261 -0.631757 -0.951841 76 6 0 2.554171 -1.341883 -2.096262 77 6 0 3.581410 -1.846170 -2.884892 78 6 0 4.926648 -1.641917 -2.549499 79 6 0 5.268042 -0.916833 -1.416185 80 6 0 4.251275 -0.402748 -0.608891 81 6 0 4.254422 0.396111 0.595763 82 6 0 2.906180 0.628011 0.943835 83 6 0 2.564971 1.339294 2.089239 84 6 0 3.596290 1.841613 2.873807 85 6 0 4.939822 1.634347 2.533413 86 6 0 5.275399 0.908228 1.399011 87 1 0 6.314023 0.736125 1.141429 88 1 0 5.720607 2.039560 3.165998 89 1 0 3.351821 2.402091 3.768530 90 1 0 1.533669 1.494193 2.373452 91 1 0 6.308008 -0.746972 -1.162545 92 1 0 5.704175 -2.048613 -3.185135 93 1 0 3.332372 -2.405788 -3.778891 94 1 0 1.521472 -1.494371 -2.376777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531979 0.0437506 0.0332137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2307345218 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2126353211 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000006 -0.000017 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161538732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 4045. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2488 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5863. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-14 for 2796 2769. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740382 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012169 -0.000009208 -0.000004709 2 6 -0.000007560 0.000006718 -0.000016268 3 6 0.000005967 -0.000010397 -0.000013465 4 6 0.000023631 0.000001434 -0.000002059 5 6 0.000008092 0.000004021 0.000017192 6 6 0.000014297 0.000004063 -0.000001124 7 7 0.000021747 -0.000031105 0.000010496 8 6 -0.000014319 -0.000000389 -0.000000083 9 6 0.000003877 -0.000004137 0.000003866 10 6 -0.000003387 0.000002589 0.000004409 11 6 0.000000401 -0.000000123 0.000001969 12 6 0.000003996 -0.000003381 0.000001128 13 6 0.000000090 0.000006698 0.000006150 14 6 -0.000002359 -0.000002986 0.000000997 15 6 -0.000005271 0.000003370 0.000006572 16 6 -0.000004026 -0.000006255 -0.000016496 17 6 0.000009978 0.000007628 0.000005848 18 6 -0.000000060 -0.000010358 0.000005084 19 6 -0.000000233 -0.000000290 -0.000004037 20 1 -0.000000551 -0.000001950 0.000001710 21 1 -0.000001706 -0.000002928 0.000002124 22 1 -0.000001823 -0.000003782 0.000000547 23 1 -0.000003647 0.000008496 -0.000022254 24 1 -0.000002571 0.000001330 0.000003067 25 1 0.000001156 0.000000320 0.000003849 26 1 0.000002854 0.000001184 0.000001938 27 1 0.000001758 0.000007310 0.000002630 28 6 -0.000004857 -0.000003615 0.000001481 29 7 0.000001357 -0.000002510 0.000001081 30 7 -0.000037639 0.000009037 0.000005239 31 6 0.000007375 0.000015908 0.000001086 32 6 0.000002956 -0.000004226 -0.000006151 33 6 -0.000001632 -0.000000092 -0.000000415 34 6 0.000000121 -0.000002735 -0.000001127 35 6 0.000001469 -0.000001874 0.000001052 36 6 -0.000004262 0.000010174 -0.000003174 37 6 -0.000004229 -0.000009808 0.000002738 38 6 0.000008718 -0.000020854 -0.000004554 39 6 0.000003325 0.000006758 0.000005519 40 6 -0.000001188 0.000000133 -0.000000445 41 6 0.000000286 0.000003286 0.000000557 42 6 0.000001986 0.000002004 -0.000002060 43 1 0.000000269 0.000001600 -0.000000367 44 1 0.000000566 0.000001101 0.000000730 45 1 0.000000274 0.000002340 0.000001066 46 1 -0.000002237 0.000000277 -0.000000786 47 1 0.000000258 -0.000000417 -0.000000134 48 1 0.000000106 -0.000000588 -0.000001395 49 1 -0.000000411 -0.000001796 -0.000001443 50 1 -0.000000689 -0.000000856 0.000000527 51 6 -0.000001023 0.000001192 -0.000003170 52 7 0.000002042 0.000001148 0.000002853 53 7 -0.000002748 -0.000004665 0.000012413 54 6 -0.000004208 -0.000000526 -0.000004225 55 6 -0.000004510 0.000000442 -0.000005564 56 6 0.000005001 -0.000004041 -0.000005927 57 6 -0.000003017 0.000010670 -0.000000963 58 6 -0.000000160 0.000004071 0.000000363 59 6 -0.000000636 -0.000009972 0.000003564 60 6 0.000003906 -0.000005497 -0.000009940 61 6 -0.000007239 0.000008162 -0.000007960 62 6 -0.000001200 -0.000002922 0.000001162 63 6 -0.000001307 -0.000003733 -0.000004075 64 6 -0.000002482 -0.000000247 -0.000001030 65 6 0.000002802 0.000004420 -0.000000812 66 1 -0.000002986 -0.000001432 -0.000002617 67 1 0.000001180 -0.000000329 -0.000003466 68 1 0.000001448 -0.000001538 -0.000001732 69 1 0.000001007 -0.000005938 -0.000004529 70 1 -0.000000549 0.000002323 -0.000004245 71 1 -0.000000208 0.000002685 -0.000001347 72 1 0.000002028 0.000000875 -0.000000723 73 1 -0.000006784 -0.000000521 0.000022042 74 7 -0.000019345 -0.000000256 0.000001102 75 6 0.000006386 0.000009139 0.000005203 76 6 -0.000003984 0.000005059 0.000004346 77 6 0.000007238 0.000002991 0.000003694 78 6 -0.000003754 -0.000001560 -0.000002981 79 6 -0.000000629 0.000002870 -0.000001440 80 6 0.000002246 -0.000010824 -0.000008468 81 6 0.000000394 0.000008007 0.000004853 82 6 0.000004389 0.000006911 0.000008177 83 6 -0.000015854 0.000017689 0.000003130 84 6 0.000008457 -0.000001134 -0.000000002 85 6 -0.000003966 -0.000001391 0.000002035 86 6 0.000001489 -0.000004837 -0.000000289 87 1 -0.000001214 0.000001616 0.000000623 88 1 -0.000000572 -0.000002397 -0.000002085 89 1 -0.000001222 -0.000001475 -0.000001316 90 1 0.000004810 -0.000000605 -0.000004169 91 1 -0.000001083 -0.000001550 0.000000127 92 1 -0.000000006 0.000002923 0.000002907 93 1 0.000000089 0.000000264 0.000000565 94 1 0.000001350 0.000002818 0.000005810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037639 RMS 0.000006547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059547 RMS 0.000007903 Search for a local minimum. Step number 24 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.20D-06 DEPred=-1.91D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4090D-02 6.4585D-02 Trust test= 1.15D+00 RLast= 2.15D-02 DXMaxT set to 6.46D-02 ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00481 0.00621 0.00977 0.01345 0.01590 Eigenvalues --- 0.01632 0.01636 0.01642 0.01711 0.01758 Eigenvalues --- 0.01763 0.01765 0.01769 0.01828 0.01854 Eigenvalues --- 0.01862 0.01884 0.01889 0.01896 0.01902 Eigenvalues --- 0.01908 0.01925 0.01930 0.01938 0.01938 Eigenvalues --- 0.01955 0.01961 0.01966 0.01979 0.01987 Eigenvalues --- 0.02023 0.02030 0.02058 0.02059 0.02082 Eigenvalues --- 0.02104 0.02114 0.02120 0.02122 0.02123 Eigenvalues --- 0.02126 0.02127 0.02129 0.02133 0.02141 Eigenvalues --- 0.02153 0.02153 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02160 0.02161 Eigenvalues --- 0.02162 0.02163 0.02166 0.02166 0.02168 Eigenvalues --- 0.02182 0.02192 0.02194 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02196 0.02199 0.02205 Eigenvalues --- 0.02206 0.02207 0.02209 0.02211 0.02211 Eigenvalues --- 0.02214 0.02216 0.02216 0.02217 0.02225 Eigenvalues --- 0.02230 0.02267 0.02319 0.02430 0.02478 Eigenvalues --- 0.02630 0.03856 0.04995 0.05007 0.05056 Eigenvalues --- 0.06030 0.06747 0.08940 0.15838 0.15889 Eigenvalues --- 0.15934 0.15971 0.15987 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16011 0.16014 0.16028 0.16132 0.16407 Eigenvalues --- 0.20926 0.21977 0.21993 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22009 0.22080 0.22557 Eigenvalues --- 0.22595 0.22597 0.22611 0.22613 0.22617 Eigenvalues --- 0.22631 0.22833 0.23690 0.24138 0.24281 Eigenvalues --- 0.24466 0.24485 0.24495 0.24500 0.24548 Eigenvalues --- 0.24701 0.24835 0.24933 0.24966 0.24976 Eigenvalues --- 0.24979 0.24984 0.24992 0.24995 0.24997 Eigenvalues --- 0.25004 0.25023 0.25113 0.25183 0.25335 Eigenvalues --- 0.26220 0.26894 0.29075 0.32273 0.33653 Eigenvalues --- 0.35553 0.35564 0.35566 0.35572 0.35573 Eigenvalues --- 0.35580 0.35580 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35584 0.35585 0.35587 0.35591 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35611 0.35696 Eigenvalues --- 0.35701 0.35768 0.35775 0.35836 0.35951 Eigenvalues --- 0.35979 0.36125 0.36457 0.36473 0.36569 Eigenvalues --- 0.36599 0.36621 0.36944 0.37985 0.39592 Eigenvalues --- 0.40184 0.40446 0.40522 0.40564 0.40814 Eigenvalues --- 0.40890 0.41508 0.41864 0.42075 0.42651 Eigenvalues --- 0.42735 0.42751 0.42808 0.42821 0.42857 Eigenvalues --- 0.42955 0.43062 0.43127 0.43161 0.43370 Eigenvalues --- 0.43618 0.43643 0.43738 0.43905 0.44070 Eigenvalues --- 0.44172 0.44420 0.44609 0.44625 0.44650 Eigenvalues --- 0.44654 0.44665 0.44735 0.44948 0.45026 Eigenvalues --- 0.45252 0.45619 0.46046 0.46294 0.46304 Eigenvalues --- 0.46307 0.46325 0.46336 0.46346 0.46403 Eigenvalues --- 0.46683 0.46933 0.46998 0.47002 0.47026 Eigenvalues --- 0.47040 0.47079 0.47088 0.47180 0.47401 Eigenvalues --- 0.47405 0.47421 0.47444 0.47460 0.47535 Eigenvalues --- 0.47721 0.48672 0.49516 0.51239 1.32521 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.82315234D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.15906 0.83335 -0.14537 0.89269 -1.47579 RFO-DIIS coefs: 0.50865 0.54553 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01303797 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66739 -0.00002 -0.00027 0.00002 -0.00026 2.66713 R2 2.66742 0.00003 -0.00027 0.00002 -0.00025 2.66717 R3 2.67149 0.00001 -0.00022 0.00003 -0.00020 2.67130 R4 2.66075 0.00000 -0.00026 0.00003 -0.00023 2.66052 R5 2.66545 -0.00000 0.00017 -0.00003 0.00014 2.66559 R6 2.64034 -0.00001 0.00015 -0.00000 0.00014 2.64048 R7 2.70275 0.00000 0.00004 -0.00001 0.00004 2.70278 R8 2.64034 0.00000 0.00014 0.00000 0.00014 2.64048 R9 2.66681 -0.00002 -0.00027 -0.00002 -0.00029 2.66652 R10 2.66069 0.00001 -0.00020 -0.00001 -0.00021 2.66048 R11 2.70274 0.00000 0.00005 -0.00001 0.00004 2.70278 R12 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-0.00000 -0.00103 -0.00023 -0.00126 3.12228 D256 -0.03420 0.00000 -0.00121 -0.00031 -0.00152 -0.03572 D257 0.00134 0.00000 0.00083 0.00011 0.00094 0.00228 D258 3.10749 0.00001 0.00119 0.00006 0.00124 3.10873 D259 -3.12669 0.00000 0.00098 0.00018 0.00115 -3.12553 D260 -0.02054 0.00000 0.00133 0.00013 0.00146 -0.01908 D261 -3.11895 -0.00000 -0.00040 0.00000 -0.00040 -3.11935 D262 0.01753 -0.00000 -0.00011 0.00004 -0.00007 0.01747 D263 0.00488 -0.00000 -0.00059 -0.00009 -0.00069 0.00419 D264 3.14136 0.00000 -0.00030 -0.00005 -0.00035 3.14100 D265 3.11959 -0.00000 -0.00060 -0.00014 -0.00073 3.11886 D266 -0.01253 0.00000 -0.00201 -0.00012 -0.00213 -0.01466 D267 0.02156 -0.00000 -0.00104 -0.00007 -0.00111 0.02044 D268 -3.11056 -0.00000 -0.00245 -0.00006 -0.00251 -3.11307 D269 -0.00760 0.00000 0.00004 -0.00001 0.00003 -0.00757 D270 3.13747 0.00000 -0.00014 0.00002 -0.00012 3.13735 D271 3.12462 -0.00000 0.00144 -0.00003 0.00141 3.12604 D272 -0.01349 -0.00000 0.00126 0.00000 0.00126 -0.01223 D273 -0.00756 0.00000 0.00068 0.00004 0.00072 -0.00684 D274 3.14114 0.00000 0.00026 0.00004 0.00030 3.14144 D275 3.13053 0.00000 0.00086 0.00001 0.00087 3.13140 D276 -0.00395 -0.00000 0.00044 0.00001 0.00045 -0.00350 D277 0.00881 -0.00000 -0.00039 0.00001 -0.00037 0.00843 D278 -3.12766 -0.00000 -0.00068 -0.00003 -0.00071 -3.12837 D279 -3.13992 0.00000 0.00003 0.00001 0.00005 -3.13987 D280 0.00680 -0.00000 -0.00026 -0.00003 -0.00029 0.00651 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.064145 0.001800 NO RMS Displacement 0.013043 0.001200 NO Predicted change in Energy=-3.384859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663340 -0.000074 0.000203 2 6 0 -0.051083 1.199278 -0.207566 3 6 0 -1.458665 1.180255 -0.229681 4 6 0 -2.171427 0.000640 0.000261 5 6 0 -1.459278 -1.179251 0.230699 6 6 0 -0.051725 -1.198949 0.208656 7 7 0 0.607046 -2.424661 0.439460 8 6 0 0.551935 -3.558713 -0.391865 9 6 0 -0.044257 -3.715316 -1.639398 10 6 0 0.071241 -4.953810 -2.259646 11 6 0 0.768677 -6.009650 -1.657160 12 6 0 1.364011 -5.845272 -0.413827 13 6 0 1.255171 -4.611876 0.231534 14 6 0 1.727378 -4.114228 1.505374 15 6 0 1.300312 -2.773075 1.610583 16 6 0 1.524278 -2.019982 2.756902 17 6 0 2.224524 -2.620283 3.796925 18 6 0 2.681018 -3.941806 3.700456 19 6 0 2.430824 -4.696200 2.561691 20 1 0 2.766895 -5.724498 2.496699 21 1 0 3.224720 -4.380656 4.528532 22 1 0 2.416510 -2.053162 4.700134 23 1 0 1.165546 -1.003543 2.841072 24 1 0 1.903733 -6.661683 0.051732 25 1 0 0.841897 -6.962003 -2.168536 26 1 0 -0.388277 -5.101766 -3.229835 27 1 0 -0.580855 -2.906550 -2.118387 28 6 0 -2.184649 -2.365554 0.565565 29 7 0 -2.777168 -3.308671 0.857644 30 7 0 -3.582487 0.000825 -0.000356 31 6 0 -4.400751 0.413930 1.059721 32 6 0 -4.040203 0.887093 2.317124 33 6 0 -5.065477 1.222299 3.194174 34 6 0 -6.412107 1.085268 2.828839 35 6 0 -6.762138 0.605450 1.573471 36 6 0 -5.751036 0.262889 0.673228 37 6 0 -5.750287 -0.260958 -0.676486 38 6 0 -4.399578 -0.412137 -1.061403 39 6 0 -4.037597 -0.885304 -2.318393 40 6 0 -5.061870 -1.220406 -3.196649 41 6 0 -6.408914 -1.083267 -2.832877 42 6 0 -6.760369 -0.603426 -1.577915 43 1 0 -7.802841 -0.494518 -1.302142 44 1 0 -7.182668 -1.353221 -3.541595 45 1 0 -4.810753 -1.593500 -4.182603 46 1 0 -2.999331 -0.989565 -2.607219 47 1 0 -7.804295 0.496621 1.296480 48 1 0 -7.186667 1.355287 3.536651 49 1 0 -4.815484 1.595393 4.180412 50 1 0 -3.002272 0.991296 2.607170 51 6 0 -2.183378 2.367055 -0.564219 52 7 0 -2.775386 3.310590 -0.855984 53 7 0 0.608243 2.424885 -0.437528 54 6 0 1.302255 2.773950 -1.608053 55 6 0 1.526623 2.021762 -2.754925 56 6 0 2.227639 2.622708 -3.794054 57 6 0 2.684540 3.943983 -3.696234 58 6 0 2.434028 4.697474 -2.556954 59 6 0 1.729819 4.114859 -1.501501 60 6 0 1.257275 4.611635 -0.227461 61 6 0 0.553363 3.558239 0.394772 62 6 0 -0.043336 3.714105 1.642163 63 6 0 0.072409 4.952047 2.263475 64 6 0 0.770520 6.008092 1.662148 65 6 0 1.366316 5.844471 0.418937 66 1 0 1.906546 6.661049 -0.045740 67 1 0 0.843888 6.960008 2.174317 68 1 0 -0.387514 5.099414 3.233562 69 1 0 -0.580578 2.905226 2.120245 70 1 0 2.770466 5.725585 -2.490905 71 1 0 3.228851 4.383344 -4.523637 72 1 0 2.419951 2.056282 -4.697630 73 1 0 1.167733 1.005476 -2.840248 74 7 0 2.076928 -0.000708 -0.000881 75 6 0 2.902056 -0.625161 -0.953386 76 6 0 2.555981 -1.329125 -2.101898 77 6 0 3.584078 -1.827343 -2.893239 78 6 0 4.928997 -1.623129 -2.556369 79 6 0 5.269289 -0.904937 -1.418329 80 6 0 4.251676 -0.397314 -0.607983 81 6 0 4.253271 0.393349 0.602123 82 6 0 2.904555 0.622847 0.949996 83 6 0 2.561444 1.327531 2.098925 84 6 0 3.591596 1.824677 2.888273 85 6 0 4.935653 1.618725 2.549009 86 6 0 5.273002 0.899894 1.410488 87 1 0 6.312049 0.729437 1.153517 88 1 0 5.715486 2.019572 3.185539 89 1 0 3.345905 2.380115 3.785802 90 1 0 1.529593 1.482258 2.381313 91 1 0 6.309013 -0.735739 -1.163265 92 1 0 5.707184 -2.024782 -3.194406 93 1 0 3.336084 -2.382258 -3.790458 94 1 0 1.523428 -1.482496 -2.382522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531771 0.0437351 0.0332431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9737160889 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9556047862 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000038 0.000065 0.000041 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161362668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 6631 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 9.41D-15 for 2840 2766. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49740018 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103781 -0.000008741 -0.000002752 2 6 0.000004254 0.000010265 0.000004968 3 6 0.000004900 0.000003420 -0.000003084 4 6 -0.000005702 0.000000055 -0.000003771 5 6 0.000007121 0.000006652 -0.000000664 6 6 0.000017098 0.000003308 0.000012401 7 7 -0.000003594 -0.000005556 0.000012788 8 6 -0.000005205 0.000007015 0.000002451 9 6 -0.000003216 -0.000010410 0.000008467 10 6 -0.000000656 0.000000448 0.000003286 11 6 0.000000927 0.000000859 0.000004333 12 6 0.000000561 -0.000001557 0.000005688 13 6 -0.000001599 -0.000000510 -0.000000668 14 6 0.000001969 -0.000005022 0.000006935 15 6 0.000001302 -0.000000003 0.000004490 16 6 -0.000005018 -0.000015791 -0.000013316 17 6 0.000001492 -0.000000576 0.000004175 18 6 -0.000000265 -0.000003470 0.000004343 19 6 -0.000001638 0.000000983 0.000001348 20 1 -0.000000589 -0.000001731 0.000003042 21 1 0.000000188 -0.000003593 0.000003334 22 1 -0.000002323 -0.000004363 0.000000591 23 1 -0.000042188 0.000028324 0.000002506 24 1 0.000000476 -0.000001010 0.000005139 25 1 -0.000000144 0.000001607 0.000005475 26 1 0.000000598 0.000001695 0.000004112 27 1 0.000002376 -0.000005209 0.000003177 28 6 -0.000001575 0.000001782 0.000004682 29 7 0.000001900 -0.000003948 0.000002154 30 7 0.000001534 0.000004482 0.000003763 31 6 -0.000001154 -0.000000843 -0.000000566 32 6 -0.000002809 -0.000004089 0.000002123 33 6 -0.000000049 -0.000002054 -0.000001017 34 6 0.000000469 -0.000002506 -0.000001077 35 6 -0.000000001 -0.000000275 -0.000001057 36 6 -0.000000550 -0.000000466 0.000000341 37 6 -0.000000335 0.000000377 -0.000000457 38 6 0.000000828 -0.000000936 -0.000001180 39 6 -0.000001458 0.000004350 0.000000055 40 6 0.000000165 0.000002238 0.000000473 41 6 0.000000303 0.000002732 0.000000942 42 6 0.000000257 0.000000115 0.000000392 43 1 0.000000185 0.000001297 0.000000412 44 1 0.000000300 0.000002540 0.000000628 45 1 0.000000016 0.000003082 0.000001143 46 1 0.000000316 0.000000561 0.000000737 47 1 0.000000185 -0.000000683 -0.000000575 48 1 0.000000014 -0.000002218 -0.000000974 49 1 -0.000000458 -0.000002914 -0.000001283 50 1 0.000000289 -0.000001566 -0.000000596 51 6 0.000002526 -0.000004251 -0.000003748 52 7 0.000001611 0.000003990 -0.000000835 53 7 -0.000005117 -0.000015892 -0.000002397 54 6 0.000001550 0.000001974 0.000001152 55 6 0.000004105 0.000019848 0.000000179 56 6 -0.000000838 0.000003454 -0.000003953 57 6 -0.000002328 0.000003362 -0.000001956 58 6 -0.000001288 0.000002274 -0.000004068 59 6 0.000001459 -0.000005124 -0.000002577 60 6 -0.000000088 0.000000664 -0.000004552 61 6 0.000005257 0.000005454 0.000003110 62 6 -0.000005212 0.000001182 -0.000007335 63 6 0.000000719 -0.000001699 -0.000002784 64 6 -0.000000975 -0.000001187 -0.000004102 65 6 -0.000001925 0.000001663 -0.000004704 66 1 0.000000375 0.000000571 -0.000004583 67 1 -0.000000168 -0.000001412 -0.000005066 68 1 -0.000000519 -0.000002675 -0.000004249 69 1 -0.000001515 0.000001229 -0.000004750 70 1 0.000000273 0.000002028 -0.000005145 71 1 0.000000846 0.000003116 -0.000002927 72 1 0.000000086 0.000001990 -0.000001454 73 1 -0.000035252 -0.000007177 -0.000018810 74 7 -0.000002006 -0.000007419 0.000002797 75 6 -0.000001990 0.000001587 -0.000003282 76 6 -0.000022202 -0.000025292 -0.000010798 77 6 -0.000000373 0.000001573 0.000001362 78 6 -0.000000733 0.000000420 0.000000857 79 6 0.000003076 -0.000007615 -0.000009983 80 6 0.000002485 -0.000001229 -0.000000530 81 6 0.000001474 0.000002400 0.000001404 82 6 0.000002516 -0.000006419 -0.000003904 83 6 -0.000027076 0.000023519 0.000015212 84 6 0.000000459 -0.000003273 -0.000000159 85 6 -0.000001461 -0.000000866 0.000000413 86 6 -0.000001726 0.000008961 0.000008946 87 1 -0.000001084 -0.000000271 -0.000001228 88 1 -0.000000408 -0.000003465 -0.000002058 89 1 -0.000000060 -0.000002659 -0.000001666 90 1 0.000008594 0.000001527 -0.000001918 91 1 -0.000000579 -0.000000539 0.000001107 92 1 0.000000163 0.000003202 0.000002447 93 1 0.000000798 0.000002692 0.000001665 94 1 0.000003272 0.000001636 -0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103781 RMS 0.000008860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089896 RMS 0.000013954 Search for a local minimum. Step number 25 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 3.64D-06 DEPred=-3.38D-06 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.87D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00454 0.00573 0.00789 0.01319 0.01590 Eigenvalues --- 0.01632 0.01634 0.01649 0.01692 0.01749 Eigenvalues --- 0.01762 0.01765 0.01770 0.01811 0.01849 Eigenvalues --- 0.01857 0.01886 0.01893 0.01903 0.01906 Eigenvalues --- 0.01910 0.01921 0.01930 0.01937 0.01939 Eigenvalues --- 0.01944 0.01958 0.01965 0.01976 0.01979 Eigenvalues --- 0.02012 0.02036 0.02054 0.02067 0.02096 Eigenvalues --- 0.02110 0.02119 0.02122 0.02123 0.02125 Eigenvalues --- 0.02126 0.02127 0.02132 0.02137 0.02145 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02160 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02167 0.02177 Eigenvalues --- 0.02183 0.02192 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02202 Eigenvalues --- 0.02205 0.02206 0.02208 0.02211 0.02211 Eigenvalues --- 0.02214 0.02215 0.02216 0.02217 0.02218 Eigenvalues --- 0.02228 0.02257 0.02335 0.02381 0.02532 Eigenvalues --- 0.02615 0.03961 0.04999 0.05005 0.05064 Eigenvalues --- 0.06036 0.06137 0.09793 0.15831 0.15899 Eigenvalues --- 0.15948 0.15969 0.15989 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16012 0.16017 0.16036 0.16310 0.16485 Eigenvalues --- 0.21710 0.21981 0.21989 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22014 0.22429 0.22587 Eigenvalues --- 0.22598 0.22600 0.22611 0.22617 0.22622 Eigenvalues --- 0.22687 0.23020 0.23603 0.24124 0.24289 Eigenvalues --- 0.24453 0.24493 0.24497 0.24499 0.24594 Eigenvalues --- 0.24766 0.24905 0.24931 0.24958 0.24976 Eigenvalues --- 0.24979 0.24983 0.24992 0.24997 0.25001 Eigenvalues --- 0.25011 0.25062 0.25153 0.25316 0.25378 Eigenvalues --- 0.26220 0.27985 0.31446 0.32496 0.33115 Eigenvalues --- 0.35562 0.35564 0.35567 0.35572 0.35574 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35587 0.35591 Eigenvalues --- 0.35591 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35611 0.35696 Eigenvalues --- 0.35701 0.35770 0.35785 0.35857 0.35940 Eigenvalues --- 0.36034 0.36314 0.36404 0.36489 0.36549 Eigenvalues --- 0.36585 0.36639 0.37801 0.38535 0.39628 Eigenvalues --- 0.40133 0.40387 0.40542 0.40737 0.40823 Eigenvalues --- 0.40890 0.41529 0.41908 0.42044 0.42627 Eigenvalues --- 0.42696 0.42741 0.42807 0.42820 0.42897 Eigenvalues --- 0.42943 0.43024 0.43077 0.43262 0.43369 Eigenvalues --- 0.43637 0.43736 0.43748 0.43856 0.43998 Eigenvalues --- 0.44031 0.44335 0.44618 0.44648 0.44653 Eigenvalues --- 0.44667 0.44705 0.44847 0.44937 0.45084 Eigenvalues --- 0.45631 0.45851 0.46161 0.46258 0.46302 Eigenvalues --- 0.46307 0.46328 0.46345 0.46349 0.46378 Eigenvalues --- 0.46762 0.46920 0.46998 0.46999 0.47025 Eigenvalues --- 0.47040 0.47078 0.47094 0.47146 0.47378 Eigenvalues --- 0.47409 0.47425 0.47450 0.47488 0.47526 Eigenvalues --- 0.47632 0.48471 0.50060 0.61277 1.32619 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.37410456D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20122 0.32996 0.00000 0.34143 0.00000 En-DIIS coefs: 0.12738 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01332596 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66713 -0.00002 0.00026 -0.00005 0.00022 2.66735 R2 2.66717 -0.00004 0.00028 -0.00000 0.00028 2.66745 R3 2.67130 0.00004 0.00013 0.00009 0.00022 2.67152 R4 2.66052 0.00001 0.00013 0.00014 0.00027 2.66078 R5 2.66559 0.00002 -0.00018 -0.00001 -0.00018 2.66541 R6 2.64048 0.00001 -0.00009 -0.00006 -0.00015 2.64033 R7 2.70278 0.00000 -0.00005 0.00002 -0.00004 2.70275 R8 2.64048 0.00001 -0.00009 -0.00005 -0.00014 2.64034 R9 2.66652 -0.00000 0.00020 0.00005 0.00025 2.66677 R10 2.66048 0.00000 0.00015 0.00008 0.00023 2.66070 R11 2.70278 0.00000 -0.00005 0.00001 -0.00004 2.70274 R12 2.66553 0.00003 -0.00018 0.00001 -0.00017 2.66536 R13 2.65922 0.00002 0.00023 0.00015 0.00038 2.65961 R14 2.65474 0.00003 0.00040 0.00008 0.00048 2.65522 R15 2.62958 0.00001 0.00004 -0.00001 0.00004 2.62961 R16 2.66734 -0.00000 -0.00017 -0.00007 -0.00024 2.66710 R17 2.62659 -0.00000 -0.00002 -0.00000 -0.00002 2.62658 R18 2.04534 -0.00000 0.00002 -0.00001 0.00001 2.04534 R19 2.64845 -0.00001 -0.00004 -0.00001 -0.00005 2.64840 R20 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04781 R21 2.62347 -0.00000 -0.00002 -0.00001 -0.00002 2.62345 R22 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R23 2.63859 0.00001 0.00002 0.00000 0.00002 2.63861 R24 2.04804 -0.00000 -0.00000 -0.00000 -0.00001 2.04804 R25 2.73410 -0.00001 -0.00006 -0.00002 -0.00008 2.73402 R26 2.66722 0.00002 0.00011 0.00002 0.00014 2.66736 R27 2.63841 -0.00000 -0.00004 -0.00000 -0.00005 2.63836 R28 2.62621 0.00003 0.00013 0.00007 0.00020 2.62641 R29 2.62689 -0.00000 0.00006 -0.00003 0.00004 2.62693 R30 2.04311 0.00001 0.00001 -0.00004 -0.00003 2.04308 R31 2.64839 -0.00000 -0.00010 -0.00001 -0.00011 2.64828 R32 2.04778 0.00000 0.00001 -0.00001 -0.00000 2.04778 R33 2.62427 -0.00001 -0.00005 -0.00003 -0.00008 2.62418 R34 2.04746 -0.00000 -0.00001 0.00000 -0.00001 2.04746 R35 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R36 2.17594 0.00000 0.00003 -0.00002 0.00001 2.17595 R37 2.64830 -0.00001 -0.00016 -0.00006 -0.00022 2.64808 R38 2.64831 -0.00000 -0.00015 -0.00005 -0.00020 2.64811 R39 2.62865 -0.00000 0.00001 0.00001 0.00001 2.62866 R40 2.66944 -0.00000 0.00004 0.00002 0.00007 2.66951 R41 2.62717 0.00000 0.00001 -0.00000 0.00001 2.62718 R42 2.04605 -0.00000 0.00001 -0.00000 0.00000 2.04605 R43 2.64943 0.00000 0.00002 0.00000 0.00002 2.64945 R44 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R45 2.62440 0.00000 0.00000 0.00000 0.00001 2.62441 R46 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R47 2.63894 0.00000 0.00001 0.00000 0.00001 2.63895 R48 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R49 2.73596 0.00000 0.00001 0.00001 0.00002 2.73598 R50 2.66942 -0.00000 0.00004 0.00002 0.00006 2.66948 R51 2.63894 0.00000 0.00001 0.00000 0.00002 2.63896 R52 2.62865 -0.00000 0.00001 0.00001 0.00002 2.62867 R53 2.62717 0.00000 0.00001 -0.00000 0.00000 2.62717 R54 2.04605 -0.00000 0.00001 0.00000 0.00001 2.04606 R55 2.64944 0.00000 0.00001 0.00000 0.00002 2.64945 R56 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R57 2.62441 -0.00000 0.00001 0.00000 0.00001 2.62442 R58 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R60 2.17594 0.00000 0.00003 -0.00002 0.00001 2.17595 R61 2.65480 0.00001 0.00028 0.00016 0.00044 2.65523 R62 2.65923 0.00001 0.00018 0.00017 0.00035 2.65958 R63 2.62627 -0.00001 0.00004 0.00008 0.00012 2.62639 R64 2.66726 0.00001 0.00009 0.00005 0.00014 2.66740 R65 2.62689 0.00000 0.00006 -0.00002 0.00003 2.62692 R66 2.04311 -0.00000 -0.00002 -0.00008 -0.00010 2.04301 R67 2.64838 -0.00000 -0.00008 -0.00003 -0.00011 2.64827 R68 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R69 2.62425 -0.00001 -0.00003 -0.00005 -0.00008 2.62417 R70 2.04746 -0.00000 -0.00001 0.00000 -0.00001 2.04746 R71 2.63841 -0.00000 -0.00004 -0.00001 -0.00005 2.63835 R72 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R73 2.73408 -0.00001 -0.00004 -0.00004 -0.00008 2.73400 R74 2.66733 -0.00001 -0.00015 -0.00012 -0.00027 2.66706 R75 2.63859 0.00001 0.00002 -0.00000 0.00002 2.63861 R76 2.62959 0.00001 0.00002 -0.00001 0.00001 2.62961 R77 2.62660 -0.00000 -0.00001 0.00000 -0.00001 2.62659 R78 2.04534 -0.00000 0.00003 -0.00000 0.00002 2.04537 R79 2.64844 -0.00000 -0.00003 -0.00002 -0.00005 2.64839 R80 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R81 2.62347 -0.00000 -0.00001 -0.00001 -0.00001 2.62345 R82 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R83 2.04804 -0.00000 -0.00000 -0.00000 -0.00001 2.04804 R84 2.65777 0.00002 0.00027 0.00007 0.00033 2.65810 R85 2.65771 0.00002 0.00026 0.00003 0.00029 2.65800 R86 2.62829 -0.00000 0.00001 0.00002 0.00003 2.62832 R87 2.66759 -0.00000 -0.00005 -0.00001 -0.00007 2.66752 R88 2.62626 -0.00000 0.00003 -0.00000 0.00002 2.62628 R89 2.04269 0.00000 -0.00003 -0.00000 -0.00003 2.04266 R90 2.64831 -0.00000 -0.00007 -0.00001 -0.00008 2.64823 R91 2.04792 -0.00000 -0.00000 -0.00000 -0.00001 2.04791 R92 2.62307 -0.00000 -0.00002 -0.00001 -0.00003 2.62304 R93 2.04753 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R94 2.63878 -0.00000 -0.00003 -0.00001 -0.00004 2.63874 R95 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R96 2.73162 -0.00001 -0.00008 -0.00001 -0.00009 2.73153 R97 2.66761 0.00000 -0.00003 0.00000 -0.00003 2.66758 R98 2.63879 0.00000 -0.00002 -0.00000 -0.00002 2.63877 R99 2.62824 0.00000 -0.00002 0.00001 -0.00002 2.62823 R100 2.62627 -0.00000 0.00003 0.00000 0.00003 2.62630 R101 2.04265 0.00001 -0.00002 -0.00001 -0.00003 2.04262 R102 2.64832 -0.00000 -0.00006 -0.00001 -0.00007 2.64825 R103 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R104 2.62308 -0.00001 -0.00002 -0.00000 -0.00002 2.62306 R105 2.04753 0.00000 -0.00000 -0.00000 -0.00000 2.04753 R106 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 A1 2.07956 0.00004 0.00024 0.00014 0.00039 2.07995 A2 2.10186 -0.00000 -0.00001 -0.00014 -0.00015 2.10172 A3 2.10176 -0.00004 -0.00024 -0.00000 -0.00024 2.10152 A4 2.09083 -0.00002 -0.00024 -0.00014 -0.00038 2.09045 A5 2.12438 -0.00000 0.00040 0.00014 0.00054 2.12492 A6 2.06746 0.00003 -0.00012 0.00003 -0.00009 2.06737 A7 2.11627 -0.00001 -0.00005 0.00001 -0.00004 2.11623 A8 2.09331 0.00001 0.00038 0.00004 0.00041 2.09372 A9 2.07207 -0.00000 -0.00032 -0.00004 -0.00036 2.07171 A10 2.07149 0.00001 0.00029 0.00006 0.00035 2.07184 A11 2.10589 -0.00001 -0.00014 -0.00001 -0.00015 2.10575 A12 2.10581 -0.00000 -0.00015 -0.00005 -0.00020 2.10560 A13 2.11623 -0.00001 -0.00006 -0.00003 -0.00009 2.11614 A14 2.07204 0.00001 -0.00038 0.00003 -0.00035 2.07170 A15 2.09337 0.00001 0.00044 0.00001 0.00045 2.09382 A16 2.09087 -0.00001 -0.00024 -0.00008 -0.00032 2.09055 A17 2.12430 -0.00004 0.00026 0.00005 0.00032 2.12461 A18 2.06750 0.00006 0.00001 0.00003 0.00004 2.06754 A19 2.19609 -0.00003 -0.00119 -0.00027 -0.00145 2.19464 A20 2.19247 0.00004 0.00124 0.00037 0.00161 2.19408 A21 1.88803 -0.00001 -0.00008 -0.00005 -0.00013 1.88791 A22 2.26155 0.00001 -0.00009 0.00002 -0.00007 2.26148 A23 1.89745 0.00000 0.00015 0.00002 0.00016 1.89761 A24 2.12404 -0.00001 -0.00008 -0.00004 -0.00012 2.12392 A25 2.05415 0.00001 0.00007 0.00002 0.00010 2.05424 A26 2.12360 0.00000 0.00013 0.00001 0.00014 2.12374 A27 2.10544 -0.00001 -0.00020 -0.00004 -0.00024 2.10520 A28 2.11858 0.00000 -0.00003 -0.00000 -0.00003 2.11856 A29 2.07823 -0.00000 -0.00001 -0.00001 -0.00002 2.07821 A30 2.08637 0.00000 0.00004 0.00001 0.00005 2.08642 A31 2.10505 -0.00000 -0.00004 -0.00002 -0.00006 2.10500 A32 2.08626 0.00000 0.00001 0.00000 0.00001 2.08627 A33 2.09187 0.00000 0.00003 0.00002 0.00005 2.09192 A34 2.07728 0.00000 0.00002 -0.00001 0.00001 2.07729 A35 2.10492 -0.00000 -0.00003 0.00002 -0.00001 2.10491 A36 2.10098 -0.00000 0.00002 -0.00002 0.00000 2.10098 A37 2.08724 0.00000 0.00006 0.00004 0.00010 2.08734 A38 1.87006 0.00000 -0.00005 0.00002 -0.00003 1.87004 A39 2.32586 -0.00001 0.00000 -0.00007 -0.00007 2.32579 A40 1.86890 0.00001 0.00023 0.00003 0.00027 1.86917 A41 2.32840 -0.00002 -0.00049 -0.00010 -0.00059 2.32782 A42 2.08533 0.00001 0.00028 0.00007 0.00035 2.08568 A43 1.89952 -0.00001 -0.00021 -0.00001 -0.00022 1.89931 A44 2.25591 0.00003 0.00062 0.00015 0.00076 2.25667 A45 2.12661 -0.00002 -0.00037 -0.00014 -0.00051 2.12611 A46 2.05363 0.00000 0.00008 0.00008 0.00017 2.05380 A47 2.11788 0.00002 0.00069 0.00009 0.00078 2.11866 A48 2.11167 -0.00002 -0.00077 -0.00017 -0.00094 2.11073 A49 2.11740 0.00001 0.00017 0.00000 0.00018 2.11758 A50 2.07926 -0.00000 -0.00018 0.00000 -0.00017 2.07909 A51 2.08651 -0.00001 0.00000 -0.00000 -0.00000 2.08651 A52 2.10599 0.00000 -0.00015 -0.00003 -0.00018 2.10581 A53 2.08608 0.00000 0.00008 0.00003 0.00011 2.08619 A54 2.09105 -0.00000 0.00008 -0.00000 0.00008 2.09113 A55 2.07686 0.00001 0.00001 0.00002 0.00003 2.07690 A56 2.10175 -0.00000 -0.00010 0.00000 -0.00010 2.10165 A57 2.10451 -0.00000 0.00010 -0.00002 0.00008 2.10459 A58 2.19394 -0.00000 0.00000 0.00003 0.00003 2.19397 A59 2.19363 0.00000 -0.00008 -0.00006 -0.00015 2.19348 A60 1.89562 0.00000 0.00008 0.00003 0.00012 1.89574 A61 2.25583 -0.00000 -0.00004 0.00000 -0.00004 2.25579 A62 1.89615 0.00000 -0.00001 -0.00001 -0.00002 1.89613 A63 2.13111 0.00000 0.00006 0.00001 0.00007 2.13118 A64 2.05006 -0.00000 -0.00005 -0.00000 -0.00005 2.05001 A65 2.12159 0.00000 0.00007 -0.00000 0.00007 2.12166 A66 2.11153 0.00000 -0.00002 0.00000 -0.00002 2.11152 A67 2.11810 0.00000 0.00001 -0.00000 0.00001 2.11812 A68 2.07947 -0.00000 -0.00001 0.00001 0.00001 2.07948 A69 2.08561 0.00000 -0.00001 -0.00001 -0.00002 2.08559 A70 2.10761 -0.00000 0.00001 0.00001 0.00002 2.10763 A71 2.08526 0.00000 0.00000 -0.00001 -0.00000 2.08526 A72 2.09031 -0.00000 -0.00002 -0.00000 -0.00002 2.09030 A73 2.07715 -0.00000 0.00001 0.00000 0.00001 2.07716 A74 2.10374 0.00000 -0.00002 -0.00001 -0.00003 2.10371 A75 2.10229 0.00000 0.00001 0.00001 0.00002 2.10231 A76 2.08230 -0.00000 -0.00005 -0.00001 -0.00006 2.08225 A77 1.86843 -0.00000 -0.00003 -0.00001 -0.00004 1.86839 A78 2.33244 0.00000 0.00007 0.00002 0.00010 2.33254 A79 1.86841 -0.00000 -0.00003 -0.00001 -0.00005 1.86837 A80 2.33246 0.00000 0.00008 0.00003 0.00011 2.33257 A81 2.08229 -0.00000 -0.00005 -0.00001 -0.00006 2.08223 A82 1.89616 -0.00000 -0.00001 -0.00000 -0.00001 1.89615 A83 2.25580 -0.00000 -0.00004 -0.00001 -0.00005 2.25576 A84 2.13112 0.00000 0.00006 0.00001 0.00007 2.13119 A85 2.05006 -0.00000 -0.00004 -0.00001 -0.00005 2.05001 A86 2.12158 0.00000 0.00007 -0.00001 0.00006 2.12163 A87 2.11155 -0.00000 -0.00003 0.00002 -0.00001 2.11154 A88 2.11810 0.00000 0.00001 -0.00000 0.00001 2.11810 A89 2.07947 -0.00000 -0.00001 0.00001 0.00001 2.07948 A90 2.08562 -0.00000 -0.00001 -0.00001 -0.00002 2.08560 A91 2.10761 -0.00000 0.00001 0.00001 0.00002 2.10764 A92 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08525 A93 2.09032 -0.00000 -0.00001 -0.00000 -0.00002 2.09030 A94 2.07715 -0.00000 0.00001 -0.00000 0.00001 2.07716 A95 2.10230 0.00000 0.00001 0.00001 0.00002 2.10232 A96 2.10373 -0.00000 -0.00002 -0.00001 -0.00003 2.10370 A97 2.19276 0.00008 0.00125 0.00089 0.00215 2.19491 A98 2.19584 -0.00007 -0.00119 -0.00077 -0.00196 2.19388 A99 1.88804 -0.00001 -0.00008 -0.00006 -0.00014 1.88790 A100 2.25603 0.00002 0.00045 0.00031 0.00077 2.25679 A101 1.89948 -0.00000 -0.00015 -0.00007 -0.00021 1.89927 A102 2.12654 -0.00001 -0.00026 -0.00024 -0.00051 2.12603 A103 2.05366 0.00001 0.00007 0.00012 0.00019 2.05385 A104 2.11799 -0.00001 0.00044 0.00023 0.00067 2.11865 A105 2.11154 -0.00000 -0.00051 -0.00035 -0.00086 2.11068 A106 2.11742 0.00000 0.00012 0.00004 0.00016 2.11758 A107 2.07927 -0.00000 -0.00014 -0.00004 -0.00018 2.07909 A108 2.08649 -0.00000 0.00002 0.00000 0.00002 2.08651 A109 2.10598 -0.00000 -0.00011 -0.00007 -0.00019 2.10579 A110 2.08609 0.00000 0.00006 0.00005 0.00011 2.08620 A111 2.09105 0.00000 0.00006 0.00002 0.00008 2.09113 A112 2.07688 -0.00000 0.00000 0.00002 0.00003 2.07690 A113 2.10450 0.00000 0.00009 -0.00001 0.00008 2.10458 A114 2.10176 -0.00000 -0.00009 -0.00002 -0.00011 2.10165 A115 2.08536 0.00001 0.00021 0.00014 0.00035 2.08571 A116 1.86893 0.00001 0.00019 0.00009 0.00027 1.86920 A117 2.32834 -0.00002 -0.00037 -0.00022 -0.00059 2.32775 A118 1.87007 -0.00000 -0.00007 0.00001 -0.00006 1.87001 A119 2.32584 0.00000 0.00005 -0.00006 -0.00002 2.32582 A120 2.08725 0.00000 0.00002 0.00006 0.00008 2.08734 A121 1.89746 0.00001 0.00015 0.00006 0.00020 1.89766 A122 2.26157 -0.00000 -0.00014 -0.00002 -0.00015 2.26142 A123 2.12401 -0.00001 -0.00003 -0.00004 -0.00008 2.12394 A124 2.05416 0.00000 0.00005 0.00003 0.00007 2.05424 A125 2.12362 0.00000 0.00010 0.00004 0.00015 2.12377 A126 2.10540 -0.00001 -0.00015 -0.00007 -0.00022 2.10518 A127 2.11858 -0.00000 -0.00003 -0.00000 -0.00003 2.11855 A128 2.07823 -0.00000 -0.00000 -0.00002 -0.00002 2.07821 A129 2.08637 0.00000 0.00003 0.00002 0.00005 2.08642 A130 2.10504 -0.00000 -0.00002 -0.00003 -0.00005 2.10500 A131 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A132 2.09188 0.00000 0.00002 0.00002 0.00004 2.09192 A133 2.07729 0.00000 0.00001 -0.00001 0.00000 2.07729 A134 2.10098 0.00000 0.00002 -0.00002 0.00001 2.10099 A135 2.10491 -0.00000 -0.00004 0.00003 -0.00001 2.10490 A136 2.19864 0.00001 -0.00006 -0.00009 -0.00015 2.19849 A137 2.19908 0.00001 0.00027 0.00013 0.00040 2.19948 A138 1.88547 -0.00002 -0.00021 -0.00004 -0.00025 1.88522 A139 2.26270 0.00001 0.00016 0.00003 0.00019 2.26289 A140 1.90026 0.00001 0.00007 0.00001 0.00008 1.90034 A141 2.11957 -0.00001 -0.00025 -0.00005 -0.00030 2.11928 A142 2.05735 0.00001 0.00014 0.00003 0.00017 2.05752 A143 2.12220 -0.00001 0.00011 0.00002 0.00013 2.12233 A144 2.10361 -0.00000 -0.00026 -0.00006 -0.00032 2.10329 A145 2.11862 -0.00000 0.00002 -0.00001 0.00001 2.11862 A146 2.07796 0.00000 -0.00008 0.00001 -0.00007 2.07789 A147 2.08660 0.00000 0.00006 -0.00000 0.00006 2.08666 A148 2.10336 -0.00000 -0.00011 -0.00001 -0.00012 2.10324 A149 2.08712 0.00000 0.00006 0.00000 0.00006 2.08718 A150 2.09269 0.00000 0.00004 0.00001 0.00005 2.09274 A151 2.07741 0.00000 0.00003 0.00002 0.00005 2.07746 A152 2.10469 -0.00000 0.00007 -0.00003 0.00003 2.10473 A153 2.10107 -0.00000 -0.00010 0.00002 -0.00008 2.10099 A154 2.08986 0.00001 0.00015 0.00002 0.00016 2.09002 A155 1.86939 0.00000 0.00004 0.00001 0.00005 1.86944 A156 2.32382 -0.00001 -0.00018 -0.00003 -0.00022 2.32361 A157 1.86938 0.00000 0.00004 0.00000 0.00004 1.86943 A158 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D267 0.02044 -0.00001 0.00101 0.00006 0.00107 0.02152 D268 -3.11307 -0.00001 0.00228 0.00033 0.00261 -3.11046 D269 -0.00757 0.00000 -0.00003 0.00001 -0.00002 -0.00759 D270 3.13735 0.00000 0.00013 0.00006 0.00018 3.13754 D271 3.12604 0.00000 -0.00128 -0.00026 -0.00154 3.12449 D272 -0.01223 0.00000 -0.00113 -0.00021 -0.00134 -0.01356 D273 -0.00684 0.00000 -0.00064 -0.00007 -0.00071 -0.00756 D274 3.14144 -0.00000 -0.00025 -0.00001 -0.00027 3.14117 D275 3.13140 0.00000 -0.00080 -0.00012 -0.00092 3.13048 D276 -0.00350 0.00000 -0.00041 -0.00007 -0.00048 -0.00397 D277 0.00843 -0.00000 0.00031 0.00007 0.00039 0.00882 D278 -3.12837 -0.00000 0.00065 -0.00002 0.00063 -3.12774 D279 -3.13987 -0.00000 -0.00007 0.00001 -0.00006 -3.13993 D280 0.00651 -0.00000 0.00026 -0.00008 0.00019 0.00670 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.067749 0.001800 NO RMS Displacement 0.013326 0.001200 NO Predicted change in Energy=-3.169148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663288 -0.000437 -0.000493 2 6 0 -0.050529 1.199114 -0.209976 3 6 0 -1.458238 1.180154 -0.232948 4 6 0 -2.171172 0.001288 -0.000187 5 6 0 -1.459692 -1.178256 0.233624 6 6 0 -0.052045 -1.198843 0.210711 7 7 0 0.606120 -2.424716 0.441836 8 6 0 0.542980 -3.560735 -0.386570 9 6 0 -0.059536 -3.718063 -1.630991 10 6 0 0.048985 -4.958189 -2.249213 11 6 0 0.745947 -6.014977 -1.647900 12 6 0 1.348271 -5.849664 -0.408076 13 6 0 1.246579 -4.614505 0.235100 14 6 0 1.728483 -4.115064 1.504552 15 6 0 1.306761 -2.772100 1.609175 16 6 0 1.542819 -2.016859 2.751772 17 6 0 2.248519 -2.617190 3.788110 18 6 0 2.699001 -3.940740 3.692032 19 6 0 2.437543 -4.697000 2.557095 20 1 0 2.769407 -5.726659 2.492052 21 1 0 3.247233 -4.379473 4.517173 22 1 0 2.449801 -2.048169 4.688095 23 1 0 1.190256 -0.998316 2.836351 24 1 0 1.888192 -6.666596 0.056331 25 1 0 0.813637 -6.968633 -2.157603 26 1 0 -0.415553 -5.106589 -3.216938 27 1 0 -0.595167 -2.908456 -2.109652 28 6 0 -2.186070 -2.362786 0.572461 29 7 0 -2.779649 -3.304194 0.867907 30 7 0 -3.582363 0.001849 -0.001240 31 6 0 -4.400813 0.411115 1.060030 32 6 0 -4.040503 0.880036 2.319097 33 6 0 -5.065994 1.212196 3.197056 34 6 0 -6.412548 1.076502 2.830910 35 6 0 -6.762319 0.601235 1.573735 36 6 0 -5.751032 0.261731 0.672533 37 6 0 -5.749876 -0.257078 -0.679139 38 6 0 -4.399003 -0.407025 -1.064075 39 6 0 -4.036484 -0.876102 -2.322455 40 6 0 -5.060432 -1.207885 -3.202351 41 6 0 -6.407623 -1.071663 -2.838747 42 6 0 -6.759589 -0.596217 -1.582251 43 1 0 -7.802183 -0.488179 -1.306589 44 1 0 -7.181101 -1.338888 -3.548799 45 1 0 -4.808955 -1.577589 -4.189491 46 1 0 -2.998107 -0.979638 -2.611159 47 1 0 -7.804427 0.493586 1.296096 48 1 0 -7.187268 1.343990 3.539507 49 1 0 -4.816249 1.581784 4.184677 50 1 0 -3.002645 0.983177 2.609796 51 6 0 -2.183133 2.365866 -0.570855 52 7 0 -2.775554 3.308230 -0.865572 53 7 0 0.608803 2.424974 -0.437965 54 6 0 1.310724 2.775404 -1.603633 55 6 0 1.547478 2.023540 -2.748304 56 6 0 2.254523 2.626585 -3.782142 57 6 0 2.705715 3.949557 -3.681618 58 6 0 2.443711 4.702473 -2.544596 59 6 0 1.733300 4.117766 -1.494505 60 6 0 1.250749 4.613639 -0.223917 61 6 0 0.545982 3.558432 0.393943 62 6 0 -0.057298 3.712252 1.638427 63 6 0 0.051624 4.950367 2.260611 64 6 0 0.749654 6.008579 1.663065 65 6 0 1.352751 5.846734 0.423154 66 1 0 1.893512 6.664767 -0.038329 67 1 0 0.817570 6.960609 2.175768 68 1 0 -0.413502 5.096055 3.228465 69 1 0 -0.593886 2.901539 2.114160 70 1 0 2.776193 5.731710 -2.476079 71 1 0 3.254975 4.390482 -4.504905 72 1 0 2.456326 2.060172 -4.683655 73 1 0 1.194571 1.005440 -2.836281 74 7 0 2.076992 -0.001876 -0.002885 75 6 0 2.900815 -0.633132 -0.952291 76 6 0 2.553372 -1.343263 -2.096606 77 6 0 3.580350 -1.848127 -2.885201 78 6 0 4.925693 -1.644428 -2.549890 79 6 0 5.267452 -0.919209 -1.416774 80 6 0 4.250945 -0.404519 -0.609541 81 6 0 4.254514 0.394981 0.594682 82 6 0 2.906398 0.627518 0.942810 83 6 0 2.565612 1.339627 2.087835 84 6 0 3.597211 1.842060 2.871955 85 6 0 4.940622 1.634119 2.531501 86 6 0 5.275783 0.907205 1.397488 87 1 0 6.314315 0.734649 1.139839 88 1 0 5.721635 2.039417 3.163750 89 1 0 3.353070 2.403122 3.766402 90 1 0 1.534409 1.494967 2.372178 91 1 0 6.307506 -0.749666 -1.163286 92 1 0 5.703012 -2.051531 -3.185521 93 1 0 3.331031 -2.407770 -3.779106 94 1 0 1.520605 -1.495284 -2.377118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532006 0.0437512 0.0332124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2853210779 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2672231422 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000144 -0.000024 0.000140 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161582763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 5246 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4585. Iteration 1 A^-1*A deviation from orthogonality is 8.90D-15 for 2772 2771. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49740368 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001277 -0.000004692 -0.000002203 2 6 0.000007921 -0.000001562 -0.000009951 3 6 -0.000010634 0.000009587 -0.000005211 4 6 0.000014811 -0.000002914 -0.000004248 5 6 -0.000007663 -0.000000173 0.000006699 6 6 0.000002836 0.000011072 0.000000998 7 7 0.000004312 -0.000022418 0.000018325 8 6 -0.000011576 0.000013744 -0.000007594 9 6 0.000000921 0.000002581 0.000006954 10 6 0.000000878 0.000002177 0.000002247 11 6 -0.000000421 -0.000000281 0.000000468 12 6 0.000001319 -0.000001022 0.000004167 13 6 -0.000004671 -0.000001431 -0.000001360 14 6 -0.000000684 0.000001778 0.000004102 15 6 0.000007959 0.000002666 -0.000004630 16 6 0.000005030 0.000001402 0.000001935 17 6 0.000002243 -0.000001245 0.000004895 18 6 -0.000002715 -0.000005189 0.000001933 19 6 -0.000002165 -0.000001728 -0.000000339 20 1 0.000000216 -0.000002082 0.000002725 21 1 0.000000568 -0.000002090 0.000000643 22 1 -0.000000702 -0.000001750 -0.000000207 23 1 -0.000007020 -0.000000733 -0.000009094 24 1 -0.000000268 -0.000001039 0.000002747 25 1 0.000000116 0.000000213 0.000003406 26 1 0.000000405 0.000000969 0.000002889 27 1 0.000002607 0.000001978 -0.000000078 28 6 -0.000002426 0.000009847 0.000004509 29 7 0.000003605 -0.000010018 -0.000001116 30 7 -0.000021557 0.000005251 0.000006608 31 6 0.000004482 0.000013368 0.000001331 32 6 0.000001144 -0.000005575 -0.000001370 33 6 -0.000000205 -0.000001445 -0.000000535 34 6 0.000000358 -0.000001235 -0.000000630 35 6 0.000000797 -0.000003264 -0.000000750 36 6 -0.000002501 0.000000973 -0.000002223 37 6 -0.000002056 -0.000001387 0.000001629 38 6 0.000006024 -0.000015786 -0.000005077 39 6 0.000000112 0.000003331 0.000002016 40 6 0.000000186 0.000002304 0.000000096 41 6 0.000000177 0.000001515 0.000000229 42 6 0.000000878 0.000003374 -0.000000159 43 1 0.000000588 0.000000900 -0.000000514 44 1 0.000000766 0.000000921 0.000000511 45 1 -0.000000159 0.000001654 0.000001199 46 1 -0.000000313 0.000000807 0.000000139 47 1 0.000000514 0.000000050 0.000000134 48 1 0.000000317 -0.000000178 -0.000000952 49 1 -0.000000830 -0.000001429 -0.000001467 50 1 -0.000000072 -0.000002221 0.000000242 51 6 -0.000002113 -0.000008577 -0.000003523 52 7 0.000002810 0.000012193 0.000001696 53 7 -0.000000123 0.000010794 0.000014535 54 6 0.000007799 0.000003813 0.000001372 55 6 0.000006591 -0.000000195 -0.000011314 56 6 -0.000000465 0.000005186 -0.000002576 57 6 -0.000003744 0.000003192 0.000000249 58 6 0.000000349 0.000004036 -0.000001813 59 6 -0.000000346 -0.000007251 0.000000047 60 6 -0.000001390 0.000001946 -0.000000662 61 6 0.000004513 -0.000000937 0.000006482 62 6 0.000003540 -0.000001958 -0.000000667 63 6 0.000001358 -0.000001781 -0.000002804 64 6 -0.000002843 -0.000001038 -0.000001367 65 6 -0.000000651 0.000001443 -0.000004428 66 1 -0.000000620 0.000000842 -0.000002571 67 1 0.000000262 0.000000015 -0.000003044 68 1 -0.000000626 -0.000000695 -0.000002912 69 1 0.000005778 0.000000845 0.000000429 70 1 0.000000176 0.000002081 -0.000004056 71 1 0.000000368 0.000001279 -0.000000556 72 1 0.000000711 -0.000000018 -0.000000083 73 1 -0.000004515 0.000012142 0.000009964 74 7 -0.000010486 0.000001060 0.000002901 75 6 0.000006340 -0.000007049 -0.000007582 76 6 0.000000343 -0.000007444 -0.000002791 77 6 0.000003063 -0.000000420 0.000001430 78 6 -0.000001801 0.000002580 0.000002070 79 6 0.000000897 0.000000466 0.000001380 80 6 -0.000000820 0.000002636 0.000001271 81 6 0.000000818 0.000001414 0.000002269 82 6 0.000005001 -0.000012994 -0.000009717 83 6 -0.000010751 -0.000003658 -0.000001750 84 6 0.000005114 -0.000003293 -0.000001326 85 6 -0.000003089 -0.000001463 0.000000672 86 6 -0.000002229 0.000003774 0.000001258 87 1 -0.000000878 -0.000002437 0.000000898 88 1 -0.000000954 -0.000001389 -0.000000940 89 1 0.000000479 -0.000000006 0.000000148 90 1 -0.000006343 -0.000009056 -0.000007849 91 1 -0.000000706 0.000000210 -0.000001719 92 1 -0.000000435 0.000000170 0.000000998 93 1 0.000000708 0.000001426 0.000001184 94 1 0.000006736 -0.000001463 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022418 RMS 0.000004853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075724 RMS 0.000008452 Search for a local minimum. Step number 26 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.50D-06 DEPred=-3.17D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4090D-02 8.7220D-02 Trust test= 1.10D+00 RLast= 2.91D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00402 0.00573 0.00889 0.01045 0.01585 Eigenvalues --- 0.01601 0.01634 0.01642 0.01671 0.01743 Eigenvalues --- 0.01762 0.01765 0.01769 0.01814 0.01850 Eigenvalues --- 0.01862 0.01877 0.01893 0.01901 0.01909 Eigenvalues --- 0.01918 0.01925 0.01929 0.01935 0.01938 Eigenvalues --- 0.01940 0.01961 0.01968 0.01979 0.01982 Eigenvalues --- 0.02017 0.02046 0.02060 0.02074 0.02100 Eigenvalues --- 0.02114 0.02119 0.02122 0.02123 0.02125 Eigenvalues --- 0.02127 0.02127 0.02134 0.02142 0.02153 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02161 0.02162 Eigenvalues --- 0.02162 0.02163 0.02167 0.02170 0.02180 Eigenvalues --- 0.02191 0.02193 0.02194 0.02194 0.02194 Eigenvalues --- 0.02196 0.02197 0.02198 0.02203 0.02205 Eigenvalues --- 0.02206 0.02208 0.02208 0.02211 0.02212 Eigenvalues --- 0.02214 0.02216 0.02216 0.02217 0.02226 Eigenvalues --- 0.02242 0.02298 0.02432 0.02486 0.02576 Eigenvalues --- 0.02838 0.03785 0.05000 0.05008 0.05061 Eigenvalues --- 0.06103 0.06651 0.08934 0.15628 0.15697 Eigenvalues --- 0.15929 0.15963 0.15972 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16009 0.16017 0.16033 0.16037 0.16355 Eigenvalues --- 0.19294 0.21977 0.21983 0.21992 0.22000 Eigenvalues --- 0.22000 0.22000 0.22005 0.22012 0.22538 Eigenvalues --- 0.22591 0.22597 0.22610 0.22611 0.22615 Eigenvalues --- 0.22635 0.22832 0.23419 0.24066 0.24148 Eigenvalues --- 0.24386 0.24485 0.24495 0.24498 0.24539 Eigenvalues --- 0.24726 0.24875 0.24900 0.24945 0.24964 Eigenvalues --- 0.24978 0.24982 0.24990 0.24993 0.25000 Eigenvalues --- 0.25006 0.25051 0.25119 0.25173 0.25282 Eigenvalues --- 0.25991 0.26730 0.32012 0.32660 0.35562 Eigenvalues --- 0.35564 0.35569 0.35572 0.35574 0.35579 Eigenvalues --- 0.35580 0.35582 0.35582 0.35583 0.35583 Eigenvalues --- 0.35584 0.35585 0.35587 0.35591 0.35591 Eigenvalues --- 0.35604 0.35604 0.35608 0.35609 0.35610 Eigenvalues --- 0.35610 0.35610 0.35614 0.35695 0.35699 Eigenvalues --- 0.35723 0.35771 0.35795 0.35943 0.35990 Eigenvalues --- 0.36137 0.36244 0.36441 0.36451 0.36574 Eigenvalues --- 0.36592 0.36635 0.37688 0.38421 0.40114 Eigenvalues --- 0.40390 0.40402 0.40506 0.40795 0.40876 Eigenvalues --- 0.40958 0.41702 0.41809 0.42489 0.42667 Eigenvalues --- 0.42729 0.42802 0.42821 0.42824 0.42890 Eigenvalues --- 0.42961 0.43078 0.43098 0.43301 0.43317 Eigenvalues --- 0.43612 0.43657 0.43738 0.43937 0.43982 Eigenvalues --- 0.44059 0.44329 0.44616 0.44623 0.44651 Eigenvalues --- 0.44656 0.44730 0.44802 0.44949 0.45210 Eigenvalues --- 0.45615 0.45936 0.46269 0.46296 0.46306 Eigenvalues --- 0.46308 0.46337 0.46350 0.46364 0.46659 Eigenvalues --- 0.46833 0.46997 0.46998 0.47021 0.47040 Eigenvalues --- 0.47074 0.47087 0.47181 0.47205 0.47400 Eigenvalues --- 0.47425 0.47439 0.47463 0.47505 0.47572 Eigenvalues --- 0.48471 0.49196 0.51626 0.67324 1.33585 Eigenvalues --- 1.34639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.89018377D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20218 1.13064 0.03943 -1.37226 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163881 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66735 0.00004 -0.00005 0.00006 0.00001 2.66736 R2 2.66745 -0.00001 -0.00005 -0.00001 -0.00005 2.66740 R3 2.67152 0.00001 0.00000 0.00002 0.00002 2.67154 R4 2.66078 -0.00000 0.00004 0.00001 0.00004 2.66082 R5 2.66541 0.00002 0.00000 0.00003 0.00003 2.66544 R6 2.64033 0.00001 0.00001 0.00001 0.00001 2.64035 R7 2.70275 0.00000 0.00001 0.00000 0.00001 2.70276 R8 2.64034 -0.00000 0.00001 -0.00001 0.00000 2.64035 R9 2.66677 -0.00001 -0.00005 -0.00000 -0.00005 2.66672 R10 2.66070 -0.00001 -0.00002 -0.00000 -0.00002 2.66068 R11 2.70274 0.00000 0.00001 0.00000 0.00001 2.70275 R12 2.66536 0.00001 0.00001 0.00003 0.00004 2.66540 R13 2.65961 -0.00002 -0.00001 0.00000 -0.00001 2.65959 R14 2.65522 0.00001 -0.00007 -0.00001 -0.00007 2.65515 R15 2.62961 0.00000 -0.00002 0.00001 -0.00000 2.62961 R16 2.66710 0.00000 0.00001 0.00001 0.00002 2.66712 R17 2.62658 0.00000 0.00000 0.00000 0.00000 2.62658 R18 2.04534 0.00000 -0.00000 -0.00001 -0.00001 2.04534 R19 2.64840 0.00000 0.00001 -0.00000 0.00001 2.64841 R20 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R21 2.62345 -0.00000 0.00000 -0.00000 0.00000 2.62345 R22 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R23 2.63861 0.00000 -0.00000 0.00000 0.00000 2.63861 R24 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R25 2.73402 -0.00000 0.00002 -0.00001 0.00000 2.73403 R26 2.66736 0.00001 -0.00001 0.00000 -0.00001 2.66735 R27 2.63836 0.00000 0.00001 0.00000 0.00001 2.63837 R28 2.62641 0.00001 0.00002 -0.00001 0.00001 2.62642 R29 2.62693 0.00000 -0.00003 0.00000 -0.00002 2.62690 R30 2.04308 -0.00000 0.00000 -0.00001 -0.00001 2.04307 R31 2.64828 0.00000 0.00002 0.00000 0.00002 2.64830 R32 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R33 2.62418 -0.00000 0.00000 -0.00001 -0.00000 2.62418 R34 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R35 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R36 2.17595 0.00001 -0.00001 0.00000 -0.00000 2.17595 R37 2.64808 0.00001 0.00003 -0.00000 0.00003 2.64811 R38 2.64811 0.00001 0.00003 -0.00001 0.00003 2.64814 R39 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R40 2.66951 -0.00000 -0.00001 0.00000 -0.00001 2.66950 R41 2.62718 0.00000 -0.00000 0.00000 -0.00000 2.62717 R42 2.04605 -0.00000 -0.00000 -0.00000 -0.00000 2.04605 R43 2.64945 0.00000 -0.00000 0.00000 -0.00000 2.64945 R44 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R45 2.62441 0.00000 0.00000 -0.00000 -0.00000 2.62441 R46 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R47 2.63895 0.00000 -0.00000 0.00000 -0.00000 2.63895 R48 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R49 2.73598 0.00000 0.00000 -0.00000 0.00000 2.73598 R50 2.66948 -0.00000 -0.00001 0.00000 -0.00001 2.66947 R51 2.63896 -0.00000 -0.00000 -0.00000 -0.00000 2.63895 R52 2.62867 0.00000 0.00000 -0.00000 -0.00000 2.62867 R53 2.62717 0.00000 -0.00000 0.00000 -0.00000 2.62717 R54 2.04606 0.00000 -0.00000 0.00000 0.00000 2.04606 R55 2.64945 0.00000 -0.00000 0.00000 0.00000 2.64945 R56 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R57 2.62442 0.00000 -0.00000 -0.00000 -0.00000 2.62441 R58 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R59 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R60 2.17595 0.00001 -0.00001 0.00000 -0.00000 2.17595 R61 2.65523 0.00001 0.00000 0.00003 0.00003 2.65527 R62 2.65958 -0.00000 0.00003 0.00001 0.00004 2.65962 R63 2.62639 -0.00000 0.00003 0.00000 0.00003 2.62643 R64 2.66740 0.00000 0.00000 0.00001 0.00002 2.66742 R65 2.62692 0.00000 -0.00002 0.00001 -0.00002 2.62690 R66 2.04301 -0.00001 0.00000 -0.00005 -0.00005 2.04297 R67 2.64827 -0.00000 0.00001 -0.00001 0.00000 2.64827 R68 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R69 2.62417 -0.00000 -0.00002 -0.00001 -0.00002 2.62414 R70 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R71 2.63835 0.00000 0.00001 0.00000 0.00001 2.63836 R72 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R73 2.73400 -0.00001 -0.00000 -0.00002 -0.00002 2.73397 R74 2.66706 -0.00000 -0.00001 -0.00001 -0.00003 2.66704 R75 2.63861 0.00000 -0.00000 0.00000 0.00000 2.63861 R76 2.62961 0.00000 -0.00000 0.00000 -0.00000 2.62960 R77 2.62659 0.00000 0.00000 0.00000 0.00001 2.62659 R78 2.04537 0.00000 -0.00000 -0.00001 -0.00001 2.04536 R79 2.64839 0.00000 0.00000 -0.00000 -0.00000 2.64839 R80 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R81 2.62345 -0.00000 -0.00000 -0.00000 -0.00001 2.62345 R82 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R83 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R84 2.65810 -0.00001 -0.00002 -0.00001 -0.00003 2.65807 R85 2.65800 0.00001 -0.00005 0.00003 -0.00002 2.65798 R86 2.62832 0.00000 0.00000 0.00000 0.00001 2.62833 R87 2.66752 -0.00001 0.00001 -0.00001 -0.00000 2.66752 R88 2.62628 -0.00000 -0.00001 0.00000 -0.00001 2.62627 R89 2.04266 0.00001 0.00001 0.00000 0.00001 2.04266 R90 2.64823 0.00000 0.00001 -0.00000 0.00001 2.64824 R91 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R92 2.62304 0.00000 0.00000 0.00000 0.00000 2.62304 R93 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R94 2.63874 0.00000 0.00001 -0.00000 0.00001 2.63874 R95 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R96 2.73153 -0.00000 0.00001 -0.00001 0.00000 2.73153 R97 2.66758 0.00001 -0.00000 0.00002 0.00002 2.66760 R98 2.63877 0.00000 0.00000 0.00000 0.00000 2.63877 R99 2.62823 -0.00000 0.00001 0.00000 0.00001 2.62824 R100 2.62630 -0.00000 -0.00000 -0.00000 -0.00001 2.62629 R101 2.04262 -0.00001 0.00000 -0.00001 -0.00001 2.04261 R102 2.64825 0.00000 0.00001 -0.00000 0.00001 2.64826 R103 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R104 2.62306 -0.00000 0.00000 -0.00001 -0.00000 2.62306 R105 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R106 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 A1 2.07995 -0.00001 -0.00001 -0.00000 -0.00001 2.07994 A2 2.10172 0.00008 -0.00005 0.00013 0.00008 2.10180 A3 2.10152 -0.00007 0.00006 -0.00013 -0.00007 2.10145 A4 2.09045 -0.00001 -0.00000 -0.00003 -0.00003 2.09042 A5 2.12492 0.00006 -0.00005 0.00018 0.00014 2.12506 A6 2.06737 -0.00005 0.00005 -0.00015 -0.00010 2.06727 A7 2.11623 0.00001 0.00002 0.00002 0.00004 2.11627 A8 2.09372 -0.00001 -0.00005 -0.00002 -0.00007 2.09365 A9 2.07171 0.00000 0.00003 -0.00001 0.00002 2.07173 A10 2.07184 -0.00000 -0.00005 0.00001 -0.00004 2.07180 A11 2.10575 0.00001 0.00004 0.00001 0.00004 2.10579 A12 2.10560 -0.00001 0.00001 -0.00001 -0.00000 2.10560 A13 2.11614 0.00000 0.00001 -0.00001 -0.00000 2.11614 A14 2.07170 0.00000 0.00009 0.00000 0.00009 2.07179 A15 2.09382 -0.00000 -0.00010 0.00001 -0.00010 2.09372 A16 2.09055 0.00001 0.00003 0.00002 0.00006 2.09061 A17 2.12461 -0.00002 -0.00000 -0.00005 -0.00006 2.12456 A18 2.06754 0.00001 -0.00004 0.00003 -0.00001 2.06753 A19 2.19464 -0.00000 0.00015 0.00007 0.00022 2.19486 A20 2.19408 -0.00000 -0.00014 -0.00002 -0.00016 2.19393 A21 1.88791 0.00000 0.00001 0.00000 0.00001 1.88792 A22 2.26148 -0.00001 -0.00000 0.00002 0.00002 2.26150 A23 1.89761 0.00000 -0.00003 -0.00000 -0.00003 1.89759 A24 2.12392 0.00000 0.00003 -0.00002 0.00001 2.12393 A25 2.05424 -0.00000 -0.00002 0.00001 -0.00001 2.05423 A26 2.12374 -0.00000 -0.00004 0.00001 -0.00003 2.12371 A27 2.10520 0.00000 0.00006 -0.00002 0.00004 2.10524 A28 2.11856 0.00000 -0.00000 0.00000 0.00000 2.11856 A29 2.07821 0.00000 0.00000 -0.00000 0.00000 2.07821 A30 2.08642 -0.00000 -0.00000 -0.00000 -0.00001 2.08641 A31 2.10500 0.00000 0.00001 -0.00000 0.00001 2.10500 A32 2.08627 -0.00000 -0.00001 0.00000 -0.00000 2.08627 A33 2.09192 -0.00000 -0.00000 -0.00000 -0.00000 2.09192 A34 2.07729 0.00000 -0.00001 0.00000 -0.00000 2.07729 A35 2.10491 -0.00000 0.00001 -0.00000 0.00001 2.10492 A36 2.10098 0.00000 -0.00001 0.00000 -0.00001 2.10098 A37 2.08734 -0.00000 -0.00002 0.00001 -0.00001 2.08734 A38 1.87004 -0.00000 0.00001 0.00000 0.00002 1.87005 A39 2.32579 0.00000 0.00000 -0.00001 -0.00001 2.32578 A40 1.86917 0.00000 -0.00004 0.00000 -0.00004 1.86913 A41 2.32782 -0.00001 0.00009 -0.00002 0.00007 2.32789 A42 2.08568 0.00001 -0.00006 0.00002 -0.00004 2.08564 A43 1.89931 -0.00001 0.00003 0.00001 0.00004 1.89934 A44 2.25667 0.00001 -0.00010 0.00001 -0.00009 2.25658 A45 2.12611 -0.00001 0.00006 -0.00002 0.00004 2.12614 A46 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05379 A47 2.11866 0.00001 -0.00014 0.00005 -0.00010 2.11856 A48 2.11073 -0.00001 0.00015 -0.00005 0.00010 2.11083 A49 2.11758 0.00001 -0.00005 0.00002 -0.00003 2.11755 A50 2.07909 -0.00000 0.00006 -0.00001 0.00004 2.07913 A51 2.08651 -0.00000 -0.00001 -0.00001 -0.00002 2.08650 A52 2.10581 -0.00000 0.00004 -0.00002 0.00002 2.10583 A53 2.08619 0.00000 -0.00001 0.00001 -0.00001 2.08618 A54 2.09113 0.00000 -0.00003 0.00001 -0.00002 2.09112 A55 2.07690 -0.00000 0.00001 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2.10371 0.00000 0.00000 -0.00000 0.00000 2.10371 A75 2.10231 0.00000 -0.00000 0.00000 -0.00000 2.10231 A76 2.08225 0.00000 0.00001 0.00000 0.00001 2.08226 A77 1.86839 0.00000 0.00000 -0.00000 0.00000 1.86839 A78 2.33254 -0.00000 -0.00001 0.00000 -0.00001 2.33252 A79 1.86837 0.00000 0.00001 -0.00000 0.00001 1.86837 A80 2.33257 -0.00000 -0.00002 -0.00000 -0.00002 2.33255 A81 2.08223 0.00000 0.00001 0.00000 0.00001 2.08225 A82 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A83 2.25576 0.00000 0.00001 -0.00000 0.00000 2.25576 A84 2.13119 -0.00000 -0.00001 0.00000 -0.00001 2.13118 A85 2.05001 0.00000 0.00001 -0.00000 0.00000 2.05002 A86 2.12163 -0.00000 -0.00002 0.00000 -0.00002 2.12161 A87 2.11154 0.00000 0.00002 -0.00000 0.00002 2.11156 A88 2.11810 0.00000 -0.00000 0.00000 -0.00000 2.11810 A89 2.07948 -0.00000 0.00001 -0.00000 0.00000 2.07948 A90 2.08560 0.00000 -0.00000 -0.00000 -0.00000 2.08560 A91 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A92 2.08525 0.00000 -0.00000 0.00000 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0.03956 -0.00000 -0.00014 0.00000 -0.00013 0.03943 D222 3.14125 -0.00000 -0.00015 0.00005 -0.00010 3.14116 D223 -3.10176 -0.00001 -0.00002 -0.00016 -0.00018 -3.10194 D224 -0.00007 -0.00001 -0.00002 -0.00012 -0.00014 -0.00022 D225 3.14095 0.00000 0.00002 0.00008 0.00011 3.14106 D226 0.03873 0.00000 -0.00003 0.00006 0.00003 0.03875 D227 -0.00091 0.00001 -0.00010 0.00025 0.00015 -0.00075 D228 -3.10313 0.00001 -0.00015 0.00023 0.00007 -3.10306 D229 3.11928 -0.00000 -0.00021 0.00008 -0.00013 3.11915 D230 -0.01266 -0.00000 -0.00040 0.00014 -0.00026 -0.01293 D231 0.02193 -0.00000 -0.00020 0.00003 -0.00017 0.02177 D232 -3.11001 -0.00000 -0.00039 0.00009 -0.00030 -3.11031 D233 -3.12655 0.00000 0.00029 -0.00010 0.00019 -3.12636 D234 0.00099 0.00001 0.00013 -0.00005 0.00008 0.00107 D235 -0.02096 0.00000 0.00028 -0.00006 0.00022 -0.02074 D236 3.10658 0.00000 0.00012 -0.00001 0.00011 3.10669 D237 -0.00767 0.00000 0.00000 0.00001 0.00001 -0.00766 D238 3.13744 0.00000 -0.00002 0.00001 -0.00001 3.13743 D239 3.12438 -0.00000 0.00020 -0.00005 0.00014 3.12453 D240 -0.01369 0.00000 0.00018 -0.00005 0.00012 -0.01357 D241 -0.00776 0.00000 0.00011 -0.00002 0.00009 -0.00767 D242 3.14116 -0.00000 0.00008 -0.00002 0.00006 3.14123 D243 3.13030 0.00000 0.00013 -0.00002 0.00011 3.13041 D244 -0.00396 -0.00000 0.00010 -0.00002 0.00008 -0.00388 D245 0.00896 -0.00000 -0.00003 -0.00001 -0.00004 0.00892 D246 -3.12739 -0.00000 -0.00009 -0.00001 -0.00009 -3.12748 D247 -3.13999 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D248 0.00685 -0.00000 -0.00006 -0.00001 -0.00006 0.00679 D249 0.00503 -0.00000 -0.00016 0.00005 -0.00011 0.00491 D250 -3.11817 -0.00000 0.00004 -0.00001 0.00003 -3.11814 D251 3.14138 0.00000 -0.00010 0.00004 -0.00006 3.14132 D252 0.01819 -0.00000 0.00010 -0.00002 0.00008 0.01827 D253 -0.00152 0.00000 -0.00019 0.00020 0.00001 -0.00151 D254 3.12396 -0.00000 -0.00029 0.00013 -0.00015 3.12381 D255 3.12335 0.00000 -0.00038 0.00026 -0.00012 3.12324 D256 -0.03435 0.00000 -0.00047 0.00019 -0.00028 -0.03463 D257 0.00150 -0.00001 0.00018 -0.00028 -0.00010 0.00140 D258 3.10758 -0.00001 0.00023 -0.00026 -0.00003 3.10755 D259 -3.12655 -0.00001 0.00026 -0.00022 0.00004 -3.12651 D260 -0.02047 -0.00000 0.00031 -0.00020 0.00011 -0.02036 D261 -3.11903 0.00001 -0.00007 0.00017 0.00010 -3.11893 D262 0.01754 0.00000 0.00002 0.00010 0.00013 0.01766 D263 0.00483 0.00000 -0.00017 0.00010 -0.00008 0.00475 D264 3.14140 -0.00000 -0.00008 0.00003 -0.00006 3.14134 D265 3.11945 0.00000 -0.00016 0.00018 0.00003 3.11948 D266 -0.01252 0.00001 -0.00033 0.00028 -0.00005 -0.01258 D267 0.02152 0.00000 -0.00022 0.00016 -0.00006 0.02145 D268 -3.11046 0.00001 -0.00040 0.00025 -0.00014 -3.11061 D269 -0.00759 -0.00000 0.00000 -0.00002 -0.00001 -0.00761 D270 3.13754 -0.00000 -0.00001 -0.00001 -0.00002 3.13751 D271 3.12449 -0.00000 0.00018 -0.00011 0.00007 3.12456 D272 -0.01356 -0.00000 0.00016 -0.00011 0.00006 -0.01351 D273 -0.00756 -0.00000 0.00013 -0.00008 0.00004 -0.00751 D274 3.14117 0.00000 0.00007 -0.00000 0.00007 3.14124 D275 3.13048 -0.00000 0.00014 -0.00009 0.00005 3.13053 D276 -0.00397 0.00000 0.00008 -0.00001 0.00007 -0.00390 D277 0.00882 0.00000 -0.00004 0.00004 0.00000 0.00882 D278 -3.12774 0.00000 -0.00013 0.00011 -0.00002 -3.12776 D279 -3.13993 -0.00000 0.00002 -0.00004 -0.00002 -3.13995 D280 0.00670 0.00000 -0.00007 0.00003 -0.00004 0.00665 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008964 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-3.804856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663146 -0.000396 -0.000814 2 6 0 -0.050776 1.199060 -0.210492 3 6 0 -1.458505 1.179912 -0.233558 4 6 0 -2.171350 0.000978 -0.000824 5 6 0 -1.459728 -1.178461 0.233093 6 6 0 -0.052084 -1.198816 0.210467 7 7 0 0.606243 -2.424504 0.442230 8 6 0 0.544850 -3.560519 -0.386301 9 6 0 -0.056639 -3.718400 -1.631146 10 6 0 0.053410 -4.958453 -2.249248 11 6 0 0.750867 -6.014617 -1.647403 12 6 0 1.352131 -5.848758 -0.407136 13 6 0 1.248870 -4.613681 0.235947 14 6 0 1.729203 -4.113880 1.505856 15 6 0 1.306113 -2.771326 1.610153 16 6 0 1.540056 -2.015986 2.753127 17 6 0 2.245247 -2.615687 3.790159 18 6 0 2.697205 -3.938769 3.694393 19 6 0 2.437690 -4.695205 2.559130 20 1 0 2.770624 -5.724539 2.494406 21 1 0 3.245007 -4.377034 4.520071 22 1 0 2.444924 -2.046612 4.690466 23 1 0 1.186045 -0.997929 2.837445 24 1 0 1.892421 -6.665207 0.057691 25 1 0 0.819739 -6.968233 -2.157023 26 1 0 -0.410340 -5.107308 -3.217282 27 1 0 -0.592619 -2.909255 -2.110186 28 6 0 -2.185861 -2.363155 0.571901 29 7 0 -2.779174 -3.304758 0.867252 30 7 0 -3.582516 0.001362 -0.001898 31 6 0 -4.401036 0.411216 1.059111 32 6 0 -4.040803 0.881023 2.317868 33 6 0 -5.066335 1.213577 3.195628 34 6 0 -6.412870 1.077351 2.829611 35 6 0 -6.762569 0.601102 1.572788 36 6 0 -5.751230 0.261196 0.671796 37 6 0 -5.750013 -0.258712 -0.679454 38 6 0 -4.399127 -0.408621 -1.064348 39 6 0 -4.036575 -0.878564 -2.322394 40 6 0 -5.060493 -1.211356 -3.201943 41 6 0 -6.407696 -1.075230 -2.838344 42 6 0 -6.759702 -0.598854 -1.582211 43 1 0 -7.802303 -0.490874 -1.306556 44 1 0 -7.181151 -1.343269 -3.548115 45 1 0 -4.808990 -1.581792 -4.188801 46 1 0 -2.998185 -0.982034 -2.611074 47 1 0 -7.804661 0.492986 1.295266 48 1 0 -7.187625 1.345173 3.538043 49 1 0 -4.816641 1.583897 4.182989 50 1 0 -3.002958 0.984564 2.608460 51 6 0 -2.183454 2.365540 -0.571674 52 7 0 -2.775845 3.307842 -0.866644 53 7 0 0.608289 2.425116 -0.438313 54 6 0 1.310341 2.776147 -1.603741 55 6 0 1.547040 2.025064 -2.748958 56 6 0 2.254144 2.628719 -3.782387 57 6 0 2.705457 3.951585 -3.681017 58 6 0 2.443455 4.703775 -2.543529 59 6 0 1.732989 4.118432 -1.493826 60 6 0 1.250256 4.613675 -0.223076 61 6 0 0.545345 3.558201 0.394131 62 6 0 -0.058250 3.711487 1.638527 63 6 0 0.050517 4.949337 2.261274 64 6 0 0.748697 6.007809 1.664368 65 6 0 1.352111 5.846494 0.424546 66 1 0 1.892997 6.664713 -0.036462 67 1 0 0.816451 6.959627 2.177487 68 1 0 -0.414878 5.094612 3.229061 69 1 0 -0.594904 2.900561 2.113815 70 1 0 2.775958 5.732962 -2.474361 71 1 0 3.254745 4.393005 -4.504021 72 1 0 2.455874 2.062880 -4.684278 73 1 0 1.194036 1.007094 -2.837757 74 7 0 2.076863 -0.001830 -0.003206 75 6 0 2.900570 -0.632734 -0.952926 76 6 0 2.552970 -1.342499 -2.097425 77 6 0 3.579849 -1.846931 -2.886420 78 6 0 4.925238 -1.643170 -2.551307 79 6 0 5.267143 -0.918420 -1.417935 80 6 0 4.250736 -0.404217 -0.610261 81 6 0 4.254432 0.394768 0.594304 82 6 0 2.906346 0.627089 0.942720 83 6 0 2.565673 1.338665 2.088119 84 6 0 3.597352 1.840718 2.872370 85 6 0 4.940731 1.632912 2.531689 86 6 0 5.275781 0.906562 1.397285 87 1 0 6.314293 0.734138 1.139468 88 1 0 5.721807 2.037858 3.164087 89 1 0 3.353322 2.401382 3.767098 90 1 0 1.534501 1.493939 2.372594 91 1 0 6.307235 -0.748916 -1.164574 92 1 0 5.702476 -2.049884 -3.187288 93 1 0 3.330434 -2.406295 -3.780474 94 1 0 1.520153 -1.494661 -2.377693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531997 0.0437489 0.0332139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2170663396 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.1989676843 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000059 -0.000100 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161626800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 5037 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-14 for 2797 2770. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49740360 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007334 -0.000003314 0.000005512 2 6 0.000018596 -0.000004684 0.000006830 3 6 -0.000021169 0.000013600 0.000005716 4 6 0.000007159 -0.000006611 -0.000006464 5 6 -0.000018046 -0.000008205 -0.000003008 6 6 0.000015780 0.000006443 -0.000008074 7 7 -0.000007624 -0.000028094 0.000031670 8 6 0.000000340 0.000019054 -0.000016151 9 6 -0.000001492 -0.000002164 0.000007470 10 6 0.000003171 0.000003163 0.000000676 11 6 -0.000000412 -0.000000870 0.000001090 12 6 0.000000407 0.000000706 0.000005691 13 6 -0.000007781 -0.000006317 -0.000002889 14 6 0.000003902 0.000004530 0.000004507 15 6 0.000016782 0.000002383 -0.000020876 16 6 0.000008490 -0.000004251 0.000011359 17 6 -0.000002278 -0.000008266 0.000002666 18 6 -0.000003747 -0.000001748 -0.000000691 19 6 -0.000005420 -0.000001989 0.000004247 20 1 0.000001822 -0.000002382 0.000004561 21 1 0.000001948 -0.000001704 0.000000682 22 1 0.000000118 -0.000000283 0.000000250 23 1 -0.000013983 0.000021634 0.000010081 24 1 0.000001457 -0.000001726 0.000002677 25 1 -0.000000913 0.000000623 0.000003792 26 1 -0.000001133 0.000001912 0.000003876 27 1 0.000008751 -0.000000573 -0.000001143 28 6 -0.000004888 0.000010617 0.000009898 29 7 0.000005185 -0.000010751 -0.000002152 30 7 -0.000008581 0.000005013 0.000011341 31 6 0.000003809 0.000009170 -0.000002779 32 6 -0.000001386 -0.000001929 0.000001846 33 6 0.000000898 -0.000001439 -0.000000577 34 6 0.000000183 -0.000001917 -0.000000976 35 6 0.000000103 -0.000002398 -0.000001164 36 6 -0.000001837 -0.000002073 -0.000000329 37 6 -0.000001623 0.000000751 -0.000000442 38 6 0.000005246 -0.000009119 -0.000003340 39 6 -0.000001294 0.000004074 -0.000000764 40 6 0.000001210 0.000002470 0.000000627 41 6 0.000000017 0.000001673 0.000001276 42 6 0.000000190 0.000002456 0.000000692 43 1 0.000000333 0.000001169 -0.000000255 44 1 0.000000504 0.000001265 0.000000388 45 1 -0.000000682 0.000001961 0.000001181 46 1 0.000000054 0.000000871 0.000001079 47 1 0.000000367 -0.000000108 0.000000280 48 1 0.000000320 -0.000000404 -0.000000334 49 1 -0.000001083 -0.000002047 -0.000001218 50 1 0.000000214 -0.000002244 -0.000001345 51 6 -0.000003627 -0.000012148 -0.000003602 52 7 0.000005764 0.000012927 -0.000000088 53 7 -0.000013514 0.000016095 -0.000000067 54 6 0.000007510 -0.000000535 0.000011488 55 6 0.000004880 -0.000000380 -0.000024497 56 6 -0.000005831 0.000012653 0.000001431 57 6 -0.000002814 -0.000001240 0.000003037 58 6 0.000000147 0.000004171 -0.000005711 59 6 0.000005193 -0.000005719 0.000001551 60 6 -0.000002361 0.000007676 0.000002600 61 6 -0.000002600 -0.000011909 0.000002803 62 6 -0.000005194 -0.000006376 -0.000005194 63 6 0.000003159 -0.000002665 -0.000002410 64 6 -0.000001842 -0.000000492 -0.000001535 65 6 -0.000000195 -0.000000389 -0.000005728 66 1 0.000000681 0.000001424 -0.000002975 67 1 -0.000000781 -0.000000411 -0.000003614 68 1 -0.000001466 -0.000000935 -0.000003437 69 1 0.000008732 0.000000159 0.000000676 70 1 0.000001132 0.000002200 -0.000005745 71 1 0.000000374 0.000000690 -0.000001303 72 1 0.000001445 -0.000000929 -0.000000781 73 1 -0.000001190 -0.000007324 -0.000021042 74 7 -0.000000344 0.000001939 -0.000005698 75 6 0.000005364 -0.000004469 -0.000004004 76 6 0.000003088 0.000004021 -0.000000070 77 6 -0.000000806 0.000000377 0.000001675 78 6 0.000000290 0.000001869 0.000003055 79 6 0.000001696 -0.000004701 -0.000000553 80 6 -0.000002945 0.000014142 0.000009290 81 6 0.000002228 -0.000011574 -0.000006978 82 6 0.000004597 -0.000003631 -0.000005964 83 6 -0.000007013 -0.000003252 0.000004257 84 6 0.000001887 -0.000002467 -0.000000133 85 6 -0.000002632 -0.000001960 -0.000001657 86 6 -0.000003853 0.000006808 0.000001869 87 1 -0.000000299 -0.000003677 0.000001969 88 1 -0.000000878 -0.000000463 0.000000163 89 1 0.000001838 -0.000001290 -0.000000244 90 1 0.000002374 -0.000003385 -0.000002108 91 1 -0.000000064 0.000001856 -0.000002140 92 1 -0.000000489 -0.000000473 -0.000000029 93 1 0.000001346 0.000001898 0.000000921 94 1 0.000002362 0.000003959 0.000003532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031670 RMS 0.000006459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044991 RMS 0.000006317 Search for a local minimum. Step number 27 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 8.11D-08 DEPred=-3.80D-08 R=-2.13D+00 Trust test=-2.13D+00 RLast= 4.11D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 ITU= 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00338 0.00631 0.00871 0.00943 0.01532 Eigenvalues --- 0.01594 0.01633 0.01646 0.01680 0.01736 Eigenvalues --- 0.01762 0.01765 0.01769 0.01812 0.01851 Eigenvalues --- 0.01858 0.01876 0.01894 0.01902 0.01910 Eigenvalues --- 0.01919 0.01926 0.01928 0.01934 0.01938 Eigenvalues --- 0.01941 0.01960 0.01968 0.01979 0.01985 Eigenvalues --- 0.02012 0.02041 0.02057 0.02082 0.02100 Eigenvalues --- 0.02112 0.02122 0.02122 0.02123 0.02125 Eigenvalues --- 0.02127 0.02129 0.02134 0.02144 0.02153 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02161 0.02162 Eigenvalues --- 0.02162 0.02163 0.02166 0.02170 0.02180 Eigenvalues --- 0.02191 0.02193 0.02194 0.02194 0.02195 Eigenvalues --- 0.02196 0.02197 0.02198 0.02203 0.02205 Eigenvalues --- 0.02206 0.02208 0.02209 0.02211 0.02212 Eigenvalues --- 0.02214 0.02215 0.02216 0.02217 0.02223 Eigenvalues --- 0.02236 0.02331 0.02439 0.02518 0.02631 Eigenvalues --- 0.02788 0.03816 0.05001 0.05008 0.05062 Eigenvalues --- 0.06091 0.07002 0.08928 0.15661 0.15900 Eigenvalues --- 0.15935 0.15960 0.15974 0.15993 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16008 Eigenvalues --- 0.16011 0.16019 0.16022 0.16124 0.16434 Eigenvalues --- 0.19518 0.21961 0.21983 0.21988 0.21997 Eigenvalues --- 0.22000 0.22000 0.22001 0.22010 0.22543 Eigenvalues --- 0.22595 0.22597 0.22607 0.22614 0.22623 Eigenvalues --- 0.22636 0.22813 0.23513 0.24019 0.24107 Eigenvalues --- 0.24334 0.24487 0.24495 0.24498 0.24561 Eigenvalues --- 0.24724 0.24758 0.24899 0.24962 0.24977 Eigenvalues --- 0.24980 0.24991 0.24993 0.24999 0.25004 Eigenvalues --- 0.25010 0.25064 0.25125 0.25231 0.25381 Eigenvalues --- 0.26321 0.28519 0.30763 0.32789 0.35561 Eigenvalues --- 0.35564 0.35567 0.35572 0.35574 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35585 0.35587 0.35587 0.35591 0.35591 Eigenvalues --- 0.35603 0.35604 0.35608 0.35609 0.35610 Eigenvalues --- 0.35610 0.35610 0.35612 0.35695 0.35700 Eigenvalues --- 0.35751 0.35771 0.35788 0.35954 0.35989 Eigenvalues --- 0.36180 0.36366 0.36436 0.36521 0.36572 Eigenvalues --- 0.36582 0.37228 0.38025 0.38552 0.40140 Eigenvalues --- 0.40342 0.40419 0.40471 0.40741 0.40882 Eigenvalues --- 0.41023 0.41619 0.41754 0.42459 0.42650 Eigenvalues --- 0.42732 0.42798 0.42814 0.42825 0.42889 Eigenvalues --- 0.42965 0.43053 0.43071 0.43319 0.43549 Eigenvalues --- 0.43641 0.43657 0.43741 0.43888 0.43980 Eigenvalues --- 0.44058 0.44316 0.44594 0.44619 0.44649 Eigenvalues --- 0.44657 0.44737 0.44755 0.44950 0.45066 Eigenvalues --- 0.45621 0.46041 0.46268 0.46304 0.46307 Eigenvalues --- 0.46314 0.46336 0.46350 0.46531 0.46836 Eigenvalues --- 0.46897 0.46993 0.46997 0.47018 0.47039 Eigenvalues --- 0.47075 0.47095 0.47159 0.47203 0.47399 Eigenvalues --- 0.47421 0.47436 0.47469 0.47498 0.47569 Eigenvalues --- 0.48742 0.49420 0.50946 0.66927 1.32887 Eigenvalues --- 1.34639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.24737113D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 17 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02027 0.09278 0.00000 0.26441 0.19588 En-DIIS coefs: 0.30421 0.00000 0.12245 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00413234 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 -0.00000 0.00005 -0.00007 -0.00002 2.66734 R2 2.66740 -0.00001 0.00007 -0.00011 -0.00004 2.66736 R3 2.67154 -0.00001 -0.00010 0.00012 0.00002 2.67156 R4 2.66082 -0.00002 -0.00017 0.00028 0.00011 2.66093 R5 2.66544 -0.00000 -0.00003 0.00003 -0.00001 2.66543 R6 2.64035 0.00001 0.00003 -0.00005 -0.00002 2.64033 R7 2.70276 0.00000 -0.00003 0.00006 0.00002 2.70279 R8 2.64035 0.00000 0.00004 -0.00007 -0.00003 2.64031 R9 2.66672 -0.00000 0.00001 -0.00002 -0.00001 2.66671 R10 2.66068 -0.00002 -0.00004 0.00005 0.00001 2.66069 R11 2.70275 -0.00000 -0.00002 0.00003 0.00001 2.70275 R12 2.66540 -0.00000 -0.00005 0.00005 0.00000 2.66540 R13 2.65959 -0.00002 -0.00012 0.00014 0.00003 2.65962 R14 2.65515 -0.00001 0.00002 -0.00007 -0.00005 2.65510 R15 2.62961 0.00001 0.00001 0.00000 0.00001 2.62962 R16 2.66712 0.00001 0.00004 -0.00004 0.00000 2.66712 R17 2.62658 -0.00000 -0.00000 0.00000 0.00000 2.62658 R18 2.04534 0.00000 0.00002 -0.00002 -0.00000 2.04533 R19 2.64841 0.00000 -0.00000 0.00001 0.00001 2.64842 R20 2.04781 0.00000 0.00000 0.00000 0.00000 2.04782 R21 2.62345 0.00000 0.00000 -0.00001 -0.00000 2.62344 R22 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R23 2.63861 0.00000 -0.00000 0.00001 0.00001 2.63862 R24 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R25 2.73403 0.00000 0.00001 -0.00001 0.00000 2.73403 R26 2.66735 -0.00001 -0.00001 -0.00000 -0.00001 2.66734 R27 2.63837 0.00000 -0.00001 0.00002 0.00001 2.63838 R28 2.62642 -0.00001 -0.00007 0.00008 0.00001 2.62643 R29 2.62690 0.00001 0.00005 -0.00007 -0.00002 2.62689 R30 2.04307 0.00002 0.00005 -0.00003 0.00001 2.04308 R31 2.64830 0.00000 -0.00002 0.00004 0.00002 2.64833 R32 2.04778 0.00000 0.00001 -0.00001 0.00000 2.04778 R33 2.62418 0.00000 0.00003 -0.00004 -0.00001 2.62417 R34 2.04746 -0.00000 -0.00000 0.00001 0.00000 2.04746 R35 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R36 2.17595 0.00001 0.00002 -0.00001 0.00000 2.17596 R37 2.64811 0.00000 0.00002 -0.00003 -0.00001 2.64810 R38 2.64814 0.00000 0.00001 -0.00003 -0.00002 2.64812 R39 2.62866 -0.00000 -0.00000 0.00000 -0.00000 2.62866 R40 2.66950 -0.00000 -0.00001 0.00002 0.00001 2.66951 R41 2.62717 0.00000 0.00001 -0.00000 0.00000 2.62717 R42 2.04605 -0.00000 0.00001 -0.00001 -0.00000 2.04605 R43 2.64945 0.00000 0.00000 0.00000 0.00001 2.64945 R44 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R45 2.62441 -0.00000 -0.00000 0.00000 0.00000 2.62441 R46 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04742 R47 2.63895 -0.00000 0.00000 0.00000 0.00000 2.63895 R48 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R49 2.73598 -0.00000 -0.00001 0.00002 0.00001 2.73599 R50 2.66947 -0.00000 -0.00001 0.00001 0.00000 2.66948 R51 2.63895 0.00000 0.00000 -0.00000 0.00000 2.63896 R52 2.62867 -0.00000 -0.00000 0.00001 0.00000 2.62867 R53 2.62717 0.00000 0.00000 -0.00000 0.00000 2.62717 R54 2.04606 0.00000 -0.00000 0.00001 0.00001 2.04606 R55 2.64945 0.00000 -0.00000 0.00001 0.00001 2.64946 R56 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R57 2.62441 0.00000 -0.00000 0.00001 0.00000 2.62442 R58 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04742 R59 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R60 2.17595 0.00001 0.00002 -0.00001 0.00001 2.17596 R61 2.65527 -0.00004 -0.00017 0.00020 0.00004 2.65530 R62 2.65962 -0.00001 -0.00019 0.00029 0.00010 2.65973 R63 2.62643 -0.00004 -0.00011 0.00010 -0.00002 2.62641 R64 2.66742 -0.00001 -0.00006 0.00009 0.00003 2.66745 R65 2.62690 0.00001 0.00004 -0.00004 0.00000 2.62691 R66 2.04297 0.00001 0.00011 -0.00020 -0.00009 2.04288 R67 2.64827 0.00000 0.00002 -0.00003 -0.00001 2.64826 R68 2.04778 0.00000 0.00000 0.00000 0.00001 2.04779 R69 2.62414 0.00001 0.00007 -0.00009 -0.00002 2.62413 R70 2.04746 -0.00000 -0.00000 0.00000 0.00000 2.04746 R71 2.63836 -0.00000 -0.00000 -0.00000 -0.00000 2.63836 R72 2.04804 0.00000 -0.00000 0.00001 0.00001 2.04804 R73 2.73397 0.00001 0.00006 -0.00008 -0.00002 2.73395 R74 2.66704 0.00001 0.00013 -0.00020 -0.00008 2.66696 R75 2.63861 0.00000 0.00000 0.00001 0.00001 2.63862 R76 2.62960 0.00000 0.00001 -0.00001 0.00000 2.62960 R77 2.62659 0.00000 -0.00001 0.00002 0.00001 2.62660 R78 2.04536 0.00000 0.00001 -0.00000 0.00001 2.04536 R79 2.64839 0.00000 0.00001 -0.00002 -0.00000 2.64839 R80 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R81 2.62345 0.00000 0.00001 -0.00002 -0.00001 2.62344 R82 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R83 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R84 2.65807 -0.00001 -0.00002 -0.00001 -0.00003 2.65804 R85 2.65798 -0.00000 0.00001 -0.00003 -0.00002 2.65796 R86 2.62833 -0.00000 -0.00003 0.00005 0.00002 2.62835 R87 2.66752 -0.00000 0.00001 -0.00004 -0.00002 2.66750 R88 2.62627 0.00000 0.00001 -0.00001 0.00000 2.62628 R89 2.04266 0.00000 -0.00000 0.00003 0.00002 2.04269 R90 2.64824 0.00000 -0.00000 0.00002 0.00001 2.64826 R91 2.04791 -0.00000 0.00000 -0.00000 0.00000 2.04791 R92 2.62304 0.00000 0.00001 0.00000 0.00001 2.62305 R93 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R94 2.63874 -0.00000 -0.00000 -0.00000 -0.00000 2.63874 R95 2.04816 0.00000 0.00000 0.00000 0.00000 2.04817 R96 2.73153 -0.00000 0.00001 0.00000 0.00001 2.73155 R97 2.66760 0.00000 -0.00002 0.00004 0.00002 2.66762 R98 2.63877 0.00000 -0.00000 0.00000 0.00000 2.63877 R99 2.62824 -0.00001 -0.00002 0.00001 -0.00001 2.62823 R100 2.62629 -0.00000 0.00000 -0.00001 -0.00000 2.62629 R101 2.04261 0.00000 0.00002 -0.00001 0.00000 2.04261 R102 2.64826 0.00000 -0.00000 0.00002 0.00002 2.64828 R103 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R104 2.62306 0.00000 0.00001 -0.00000 0.00000 2.62306 R105 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R106 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 A1 2.07994 0.00000 -0.00011 0.00019 0.00008 2.08002 A2 2.10180 0.00001 0.00005 -0.00005 -0.00000 2.10179 A3 2.10145 -0.00001 0.00006 -0.00014 -0.00008 2.10138 A4 2.09042 0.00000 0.00015 -0.00028 -0.00012 2.09029 A5 2.12506 0.00000 -0.00024 0.00050 0.00025 2.12531 A6 2.06727 -0.00000 0.00006 -0.00017 -0.00011 2.06717 A7 2.11627 -0.00000 -0.00005 0.00008 0.00003 2.11629 A8 2.09365 0.00000 0.00005 -0.00002 0.00003 2.09368 A9 2.07173 0.00000 0.00000 -0.00005 -0.00005 2.07168 A10 2.07180 0.00000 0.00000 0.00003 0.00003 2.07183 A11 2.10579 -0.00000 -0.00004 0.00005 0.00001 2.10580 A12 2.10560 0.00000 0.00004 -0.00008 -0.00004 2.10556 A13 2.11614 -0.00000 0.00002 -0.00007 -0.00005 2.11609 A14 2.07179 0.00000 -0.00014 0.00021 0.00008 2.07187 A15 2.09372 0.00000 0.00011 -0.00013 -0.00002 2.09370 A16 2.09061 0.00001 0.00001 0.00001 0.00001 2.09062 A17 2.12456 -0.00001 0.00001 -0.00004 -0.00003 2.12453 A18 2.06753 0.00001 -0.00002 0.00002 0.00001 2.06754 A19 2.19486 0.00003 -0.00002 0.00018 0.00015 2.19501 A20 2.19393 -0.00004 -0.00014 0.00008 -0.00005 2.19387 A21 1.88792 0.00001 0.00003 -0.00001 0.00002 1.88794 A22 2.26150 0.00001 -0.00004 0.00007 0.00003 2.26153 A23 1.89759 -0.00000 0.00002 -0.00005 -0.00003 1.89756 A24 2.12393 -0.00000 0.00002 -0.00002 -0.00000 2.12393 A25 2.05423 -0.00000 -0.00001 -0.00000 -0.00001 2.05423 A26 2.12371 0.00000 0.00002 -0.00002 0.00001 2.12372 A27 2.10524 -0.00000 -0.00002 0.00002 -0.00000 2.10524 A28 2.11856 0.00000 -0.00000 0.00001 0.00001 2.11857 A29 2.07821 -0.00000 0.00001 -0.00002 -0.00001 2.07820 A30 2.08641 -0.00000 -0.00000 0.00001 0.00000 2.08642 A31 2.10500 0.00000 0.00001 -0.00001 0.00000 2.10500 A32 2.08627 -0.00000 0.00000 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-3.13350 0.00000 0.00017 -0.00025 -0.00008 -3.13358 D146 0.00688 0.00000 0.00008 -0.00010 -0.00001 0.00687 D147 -0.00802 -0.00000 0.00002 -0.00002 -0.00000 -0.00802 D148 3.13236 -0.00000 -0.00007 0.00014 0.00006 3.13242 D149 0.00346 -0.00000 -0.00001 0.00003 0.00002 0.00348 D150 -3.13992 0.00000 -0.00003 0.00006 0.00003 -3.13990 D151 -3.13692 0.00000 0.00007 -0.00012 -0.00005 -3.13697 D152 0.00288 0.00000 0.00005 -0.00009 -0.00004 0.00284 D153 0.00202 0.00000 0.00001 -0.00003 -0.00001 0.00201 D154 3.14112 0.00000 -0.00001 0.00002 0.00001 3.14114 D155 -3.13777 0.00000 0.00003 -0.00006 -0.00003 -3.13780 D156 0.00133 0.00000 0.00002 -0.00001 0.00000 0.00133 D157 -0.00307 -0.00000 -0.00001 0.00001 -0.00000 -0.00307 D158 3.13678 -0.00000 -0.00003 0.00007 0.00004 3.13681 D159 3.14102 -0.00000 0.00001 -0.00004 -0.00003 3.14099 D160 -0.00232 -0.00000 -0.00001 0.00002 0.00001 -0.00231 D161 -0.03196 -0.00001 -0.00069 0.00113 0.00044 -0.03152 D162 3.05910 -0.00000 -0.00050 0.00092 0.00042 3.05953 D163 -3.05700 -0.00001 0.00016 -0.00060 -0.00045 -3.05745 D164 0.03406 -0.00000 0.00035 -0.00081 -0.00046 0.03360 D165 -3.06213 0.00001 0.00061 -0.00116 -0.00055 -3.06267 D166 0.09937 0.00000 0.00054 -0.00107 -0.00054 0.09883 D167 -0.03696 0.00000 -0.00039 0.00087 0.00048 -0.03649 D168 3.12453 -0.00000 -0.00047 0.00096 0.00049 3.12502 D169 3.11665 0.00000 0.00028 -0.00050 -0.00022 3.11643 D170 -0.02333 -0.00000 0.00039 -0.00072 -0.00033 -0.02366 D171 0.03134 -0.00000 0.00008 -0.00028 -0.00020 0.03114 D172 -3.10864 -0.00001 0.00018 -0.00050 -0.00031 -3.10895 D173 -3.12926 0.00000 -0.00025 0.00047 0.00022 -3.12904 D174 -0.01810 0.00000 -0.00017 0.00044 0.00027 -0.01783 D175 -0.03367 0.00001 -0.00010 0.00031 0.00022 -0.03346 D176 3.07750 0.00001 -0.00002 0.00028 0.00027 3.07776 D177 -0.00831 0.00000 0.00000 0.00005 0.00005 -0.00826 D178 3.13666 0.00000 -0.00001 0.00007 0.00006 3.13672 D179 3.13167 0.00001 -0.00010 0.00027 0.00016 3.13183 D180 -0.00654 0.00000 -0.00012 0.00029 0.00017 -0.00637 D181 -0.01249 0.00000 -0.00005 0.00013 0.00008 -0.01241 D182 3.14070 -0.00000 -0.00001 0.00004 0.00003 3.14073 D183 3.12570 0.00000 -0.00004 0.00012 0.00007 3.12578 D184 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00427 D185 0.01042 -0.00000 0.00003 -0.00010 -0.00007 0.01036 D186 -3.12031 -0.00000 0.00005 -0.00016 -0.00010 -3.12041 D187 3.14038 0.00000 -0.00001 -0.00000 -0.00002 3.14037 D188 0.00965 -0.00000 0.00001 -0.00006 -0.00005 0.00960 D189 0.01195 -0.00000 0.00004 -0.00011 -0.00007 0.01187 D190 -3.08964 -0.00001 -0.00006 -0.00009 -0.00015 -3.08979 D191 -3.14049 -0.00000 0.00002 -0.00005 -0.00004 -3.14053 D192 0.04111 -0.00000 -0.00008 -0.00003 -0.00011 0.04100 D193 -0.00456 -0.00000 -0.00007 0.00010 0.00002 -0.00454 D194 -3.13950 -0.00000 -0.00006 -0.00003 -0.00009 -3.13959 D195 3.10061 0.00000 0.00001 0.00008 0.00009 3.10070 D196 -0.03433 0.00000 0.00003 -0.00005 -0.00002 -0.03435 D197 0.02550 -0.00000 0.00029 -0.00059 -0.00031 0.02519 D198 -3.13413 0.00000 0.00035 -0.00067 -0.00032 -3.13444 D199 -3.12167 -0.00000 0.00027 -0.00049 -0.00022 -3.12189 D200 0.00189 0.00000 0.00034 -0.00057 -0.00022 0.00167 D201 3.12888 0.00000 -0.00011 0.00032 0.00021 3.12909 D202 -0.01059 0.00000 -0.00002 0.00016 0.00014 -0.01045 D203 -0.00540 -0.00000 -0.00009 0.00018 0.00009 -0.00531 D204 3.13832 -0.00000 -0.00000 0.00002 0.00002 3.13834 D205 3.12309 0.00000 -0.00024 0.00041 0.00017 3.12326 D206 -0.01711 -0.00000 -0.00061 0.00093 0.00032 -0.01679 D207 0.00365 -0.00000 -0.00032 0.00050 0.00018 0.00383 D208 -3.13655 -0.00001 -0.00069 0.00103 0.00033 -3.13622 D209 -0.00573 0.00000 0.00006 -0.00007 -0.00001 -0.00575 D210 3.13697 0.00000 0.00011 -0.00017 -0.00006 3.13691 D211 3.13448 0.00000 0.00043 -0.00059 -0.00016 3.13433 D212 -0.00600 0.00000 0.00048 -0.00069 -0.00020 -0.00620 D213 0.00230 0.00000 0.00019 -0.00031 -0.00012 0.00218 D214 -3.13938 0.00000 0.00012 -0.00021 -0.00010 -3.13947 D215 -3.14041 0.00000 0.00013 -0.00020 -0.00007 -3.14049 D216 0.00110 0.00000 0.00006 -0.00011 -0.00005 0.00105 D217 0.00339 -0.00000 -0.00016 0.00024 0.00008 0.00347 D218 -3.14033 -0.00000 -0.00026 0.00040 0.00015 -3.14019 D219 -3.13812 -0.00000 -0.00010 0.00015 0.00005 -3.13806 D220 0.00134 -0.00000 -0.00019 0.00031 0.00012 0.00146 D221 0.03943 0.00000 -0.00009 0.00014 0.00005 0.03948 D222 3.14116 -0.00000 0.00007 -0.00028 -0.00021 3.14094 D223 -3.10194 0.00000 -0.00036 0.00081 0.00045 -3.10149 D224 -0.00022 -0.00000 -0.00020 0.00039 0.00018 -0.00003 D225 3.14106 0.00000 -0.00015 0.00041 0.00026 3.14132 D226 0.03875 0.00000 -0.00012 0.00026 0.00014 0.03890 D227 -0.00075 0.00000 0.00012 -0.00025 -0.00014 -0.00089 D228 -3.10306 0.00000 0.00015 -0.00041 -0.00025 -3.10331 D229 3.11915 -0.00000 0.00015 -0.00021 -0.00006 3.11909 D230 -0.01293 0.00000 0.00017 -0.00018 -0.00001 -0.01294 D231 0.02177 0.00000 -0.00002 0.00026 0.00024 0.02201 D232 -3.11031 0.00000 0.00000 0.00029 0.00029 -3.11002 D233 -3.12636 -0.00000 -0.00015 0.00012 -0.00003 -3.12640 D234 0.00107 0.00000 0.00021 -0.00036 -0.00016 0.00091 D235 -0.02074 -0.00000 -0.00001 -0.00027 -0.00028 -0.02102 D236 3.10669 -0.00000 0.00035 -0.00075 -0.00040 3.10629 D237 -0.00766 -0.00000 0.00001 -0.00004 -0.00003 -0.00769 D238 3.13743 -0.00000 0.00003 -0.00011 -0.00008 3.13735 D239 3.12453 -0.00000 -0.00001 -0.00007 -0.00008 3.12444 D240 -0.01357 -0.00000 0.00001 -0.00014 -0.00013 -0.01370 D241 -0.00767 -0.00000 0.00004 -0.00017 -0.00013 -0.00780 D242 3.14123 -0.00000 -0.00008 0.00002 -0.00006 3.14117 D243 3.13041 -0.00000 0.00001 -0.00010 -0.00009 3.13032 D244 -0.00388 -0.00000 -0.00010 0.00008 -0.00002 -0.00390 D245 0.00892 0.00000 -0.00007 0.00017 0.00010 0.00901 D246 -3.12748 0.00000 -0.00006 0.00016 0.00010 -3.12738 D247 -3.14000 0.00000 0.00005 -0.00002 0.00002 -3.13997 D248 0.00679 0.00000 0.00006 -0.00003 0.00003 0.00681 D249 0.00491 0.00000 0.00005 0.00005 0.00010 0.00502 D250 -3.11814 0.00000 -0.00042 0.00068 0.00027 -3.11787 D251 3.14132 0.00000 0.00004 0.00006 0.00010 3.14143 D252 0.01827 -0.00000 -0.00043 0.00069 0.00026 0.01854 D253 -0.00151 -0.00000 -0.00013 0.00021 0.00007 -0.00144 D254 3.12381 0.00000 -0.00001 0.00029 0.00028 3.12409 D255 3.12324 0.00000 0.00029 -0.00037 -0.00008 3.12316 D256 -0.03463 0.00000 0.00042 -0.00028 0.00013 -0.03450 D257 0.00140 -0.00000 0.00001 0.00003 0.00004 0.00144 D258 3.10755 0.00000 -0.00002 0.00017 0.00015 3.10770 D259 -3.12651 -0.00000 -0.00009 -0.00004 -0.00014 -3.12665 D260 -0.02036 -0.00000 -0.00013 0.00010 -0.00003 -0.02039 D261 -3.11893 -0.00000 -0.00001 -0.00023 -0.00025 -3.11918 D262 0.01766 -0.00000 -0.00013 -0.00001 -0.00014 0.01752 D263 0.00475 0.00000 0.00012 -0.00014 -0.00002 0.00473 D264 3.14134 0.00000 0.00000 0.00009 0.00009 3.14143 D265 3.11948 0.00000 0.00002 0.00015 0.00017 3.11965 D266 -0.01258 0.00000 -0.00008 0.00038 0.00030 -0.01228 D267 0.02145 0.00000 0.00006 -0.00002 0.00004 0.02150 D268 -3.11061 0.00000 -0.00004 0.00021 0.00017 -3.11044 D269 -0.00761 -0.00000 0.00001 -0.00002 -0.00001 -0.00762 D270 3.13751 -0.00000 -0.00002 -0.00001 -0.00003 3.13748 D271 3.12456 -0.00000 0.00011 -0.00025 -0.00014 3.12442 D272 -0.01351 -0.00000 0.00008 -0.00024 -0.00016 -0.01367 D273 -0.00751 -0.00000 -0.00001 -0.00003 -0.00003 -0.00755 D274 3.14124 -0.00000 -0.00006 0.00001 -0.00006 3.14118 D275 3.13053 0.00000 0.00002 -0.00003 -0.00001 3.13052 D276 -0.00390 -0.00000 -0.00004 0.00000 -0.00004 -0.00393 D277 0.00882 0.00000 -0.00006 0.00010 0.00005 0.00887 D278 -3.12776 0.00000 0.00006 -0.00012 -0.00006 -3.12782 D279 -3.13995 0.00000 -0.00000 0.00007 0.00007 -3.13988 D280 0.00665 0.00000 0.00012 -0.00015 -0.00004 0.00662 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.017127 0.001800 NO RMS Displacement 0.004133 0.001200 NO Predicted change in Energy=-8.591248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662815 -0.000923 -0.001522 2 6 0 -0.050422 1.198861 -0.211586 3 6 0 -1.458208 1.180246 -0.235140 4 6 0 -2.171623 0.001791 -0.001779 5 6 0 -1.460624 -1.177749 0.233412 6 6 0 -0.052985 -1.198785 0.210857 7 7 0 0.604776 -2.424493 0.444116 8 6 0 0.543021 -3.561595 -0.382920 9 6 0 -0.059293 -3.721232 -1.627150 10 6 0 0.050367 -4.962156 -2.243574 11 6 0 0.748221 -6.017473 -1.640696 12 6 0 1.350327 -5.849857 -0.401076 13 6 0 1.247480 -4.613869 0.240333 14 6 0 1.728676 -4.112297 1.509219 15 6 0 1.305636 -2.769611 1.611919 16 6 0 1.540513 -2.012604 2.753605 17 6 0 2.246432 -2.610837 3.790978 18 6 0 2.698219 -3.934106 3.696825 19 6 0 2.437866 -4.692155 2.562836 20 1 0 2.770720 -5.721593 2.499342 21 1 0 3.246612 -4.371195 4.522735 22 1 0 2.446872 -2.040444 4.690283 23 1 0 1.186766 -0.994342 2.836654 24 1 0 1.890979 -6.665623 0.064532 25 1 0 0.816742 -6.971814 -2.149008 26 1 0 -0.414044 -5.112381 -3.211081 27 1 0 -0.595497 -2.912736 -2.107034 28 6 0 -2.187304 -2.361826 0.573225 29 7 0 -2.781042 -3.302912 0.869377 30 7 0 -3.582785 0.002749 -0.003353 31 6 0 -4.401525 0.412956 1.057341 32 6 0 -4.041568 0.882995 2.316090 33 6 0 -5.067287 1.215943 3.193481 34 6 0 -6.413746 1.079852 2.827121 35 6 0 -6.763176 0.603315 1.570332 36 6 0 -5.751642 0.263004 0.669709 37 6 0 -5.750129 -0.257345 -0.681374 38 6 0 -4.399155 -0.407540 -1.065854 39 6 0 -4.036304 -0.878057 -2.323601 40 6 0 -5.060022 -1.211143 -3.203273 41 6 0 -6.407312 -1.074726 -2.840090 42 6 0 -6.759612 -0.597773 -1.584256 43 1 0 -7.802278 -0.489605 -1.308916 44 1 0 -7.180602 -1.343020 -3.549946 45 1 0 -4.808298 -1.582053 -4.189898 46 1 0 -2.997837 -0.981791 -2.611927 47 1 0 -7.805210 0.495286 1.292556 48 1 0 -7.188654 1.347992 3.535269 49 1 0 -4.817807 1.586460 4.180823 50 1 0 -3.003786 0.986415 2.606947 51 6 0 -2.182611 2.365904 -0.574373 52 7 0 -2.774580 3.308160 -0.870344 53 7 0 0.609035 2.424916 -0.438254 54 6 0 1.313653 2.776943 -1.601855 55 6 0 1.553038 2.027045 -2.747279 56 6 0 2.262188 2.631816 -3.778655 57 6 0 2.713024 3.954676 -3.675172 58 6 0 2.448522 4.705683 -2.537493 59 6 0 1.735983 4.119170 -1.489853 60 6 0 1.250759 4.613258 -0.219615 61 6 0 0.544756 3.557208 0.395260 62 6 0 -0.060950 3.709226 1.638786 63 6 0 0.046644 4.946490 2.262909 64 6 0 0.745730 6.005605 1.668209 65 6 0 1.351375 5.845491 0.429322 66 1 0 1.893083 6.664147 -0.029944 67 1 0 0.812443 6.956960 2.182323 68 1 0 -0.420440 5.090797 3.230027 69 1 0 -0.598223 2.897791 2.112510 70 1 0 2.780706 5.734856 -2.466557 71 1 0 3.263926 4.396972 -4.496626 72 1 0 2.465897 2.066794 -4.680616 73 1 0 1.200694 1.009059 -2.837944 74 7 0 2.076537 -0.003358 -0.005075 75 6 0 2.898612 -0.635451 -0.955395 76 6 0 2.549049 -1.345402 -2.099194 77 6 0 3.574582 -1.851095 -2.889132 78 6 0 4.920536 -1.648352 -2.555642 79 6 0 5.264373 -0.923246 -1.423077 80 6 0 4.249349 -0.407744 -0.614496 81 6 0 4.255086 0.392152 0.589465 82 6 0 2.907583 0.625725 0.939352 83 6 0 2.568842 1.338563 2.084533 84 6 0 3.601851 1.840640 2.867014 85 6 0 4.944670 1.631626 2.524827 86 6 0 5.277802 0.903978 1.390685 87 1 0 6.315870 0.730662 1.131671 88 1 0 5.726815 2.036675 3.155837 89 1 0 3.359321 2.402304 3.761523 90 1 0 1.538138 1.494682 2.370244 91 1 0 6.304902 -0.754457 -1.171029 92 1 0 5.696692 -2.056086 -3.192292 93 1 0 3.323656 -2.410685 -3.782621 94 1 0 1.515773 -1.496729 -2.378266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532098 0.0437495 0.0332096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.3756577907 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.3575623996 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000115 0.000036 0.000156 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161714892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 6113 3104. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-14 for 2797 2770. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49740356 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047982 0.000015285 0.000013522 2 6 0.000038412 0.000006050 0.000014199 3 6 -0.000034884 0.000035291 0.000006096 4 6 0.000004596 -0.000011485 -0.000002708 5 6 -0.000024974 -0.000029127 0.000005251 6 6 0.000029026 -0.000032061 -0.000010459 7 7 -0.000015122 0.000000127 0.000066413 8 6 0.000016750 0.000012669 -0.000028808 9 6 -0.000012152 0.000000170 0.000009469 10 6 0.000004971 0.000002507 -0.000001312 11 6 0.000001321 -0.000000323 0.000002447 12 6 -0.000000146 0.000005291 0.000007081 13 6 -0.000009240 -0.000012162 -0.000001983 14 6 0.000010218 0.000001483 0.000003671 15 6 0.000011460 0.000001566 -0.000036902 16 6 0.000010560 -0.000000462 0.000010453 17 6 -0.000007677 -0.000014381 -0.000001336 18 6 -0.000002365 0.000005367 -0.000000028 19 6 -0.000006656 -0.000002338 0.000006280 20 1 0.000002108 -0.000000986 0.000005173 21 1 0.000003524 -0.000001254 0.000001157 22 1 0.000000706 -0.000001020 0.000000845 23 1 -0.000004338 0.000015058 -0.000012109 24 1 0.000003687 -0.000001958 0.000003149 25 1 -0.000001754 0.000001968 0.000004108 26 1 -0.000003150 0.000002368 0.000004122 27 1 0.000003536 -0.000001245 -0.000000345 28 6 0.000000769 0.000023073 0.000002665 29 7 0.000004656 -0.000008318 -0.000000733 30 7 -0.000000258 0.000005596 0.000006276 31 6 0.000007812 0.000008021 -0.000003145 32 6 -0.000001183 -0.000001707 0.000004503 33 6 0.000002459 -0.000002288 -0.000000633 34 6 -0.000000607 -0.000002348 -0.000001383 35 6 -0.000000461 -0.000001310 -0.000001342 36 6 -0.000002534 -0.000001530 0.000001315 37 6 -0.000001995 0.000000655 -0.000002474 38 6 0.000005840 -0.000009030 -0.000001894 39 6 -0.000000820 0.000001880 -0.000000728 40 6 0.000002206 0.000003395 0.000001367 41 6 -0.000000494 0.000002253 0.000001518 42 6 -0.000000837 0.000001960 0.000001894 43 1 -0.000000441 0.000001295 0.000000079 44 1 -0.000000290 0.000001900 -0.000000084 45 1 -0.000000736 0.000002401 0.000000425 46 1 0.000001740 0.000002612 0.000001770 47 1 -0.000000564 -0.000000550 0.000000099 48 1 -0.000000335 -0.000000699 0.000000374 49 1 -0.000000894 -0.000002331 -0.000000302 50 1 0.000000539 -0.000002804 -0.000002039 51 6 -0.000006982 -0.000014250 -0.000009914 52 7 0.000003593 0.000011395 -0.000000734 53 7 -0.000019964 0.000017036 -0.000034660 54 6 0.000015869 0.000005088 0.000021944 55 6 0.000004351 -0.000002259 -0.000010549 56 6 -0.000009270 0.000015572 0.000005930 57 6 0.000001763 -0.000008405 0.000000731 58 6 -0.000002392 0.000000343 -0.000007565 59 6 0.000005895 0.000007114 -0.000003432 60 6 -0.000007252 0.000012227 0.000005668 61 6 0.000013569 -0.000015113 0.000014375 62 6 -0.000010296 -0.000009355 -0.000007727 63 6 0.000003712 -0.000000497 -0.000000382 64 6 0.000000926 -0.000000776 -0.000003415 65 6 -0.000000888 -0.000006204 -0.000007098 66 1 0.000002761 0.000001764 -0.000003651 67 1 -0.000002414 -0.000001579 -0.000003952 68 1 -0.000003901 -0.000001311 -0.000004038 69 1 0.000010389 -0.000000620 0.000004270 70 1 0.000001630 0.000000876 -0.000003995 71 1 0.000000427 0.000000321 -0.000002455 72 1 -0.000000660 0.000001327 -0.000001406 73 1 0.000013607 -0.000014228 -0.000016444 74 7 0.000017674 0.000006805 -0.000026610 75 6 -0.000000025 -0.000004804 -0.000002826 76 6 0.000004190 -0.000007668 -0.000000187 77 6 -0.000006405 -0.000001916 -0.000001625 78 6 0.000004417 0.000003922 0.000004201 79 6 0.000006282 -0.000010528 0.000002149 80 6 -0.000007075 0.000012617 0.000007067 81 6 0.000001941 -0.000010370 -0.000004757 82 6 -0.000003080 -0.000009947 -0.000003776 83 6 -0.000005513 -0.000001078 0.000008797 84 6 -0.000005388 -0.000001006 0.000002642 85 6 0.000000865 -0.000002098 -0.000002298 86 6 -0.000008671 0.000011800 0.000001336 87 1 0.000001260 -0.000005517 0.000000385 88 1 0.000000036 -0.000001906 0.000000124 89 1 0.000001822 -0.000003049 -0.000000911 90 1 -0.000002145 -0.000002616 0.000002775 91 1 0.000001270 0.000003229 -0.000000633 92 1 0.000000279 0.000000086 -0.000000328 93 1 -0.000000054 0.000003548 0.000001769 94 1 -0.000000156 0.000003510 0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066413 RMS 0.000010213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062286 RMS 0.000008091 Search for a local minimum. Step number 28 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 4.41D-08 DEPred=-8.59D-08 R=-5.13D-01 Trust test=-5.13D-01 RLast= 6.68D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00167 0.00594 0.00760 0.00923 0.01555 Eigenvalues --- 0.01600 0.01631 0.01638 0.01652 0.01733 Eigenvalues --- 0.01762 0.01764 0.01768 0.01827 0.01851 Eigenvalues --- 0.01860 0.01879 0.01893 0.01903 0.01910 Eigenvalues --- 0.01919 0.01920 0.01929 0.01934 0.01937 Eigenvalues --- 0.01942 0.01963 0.01969 0.01978 0.01986 Eigenvalues --- 0.02014 0.02054 0.02074 0.02097 0.02108 Eigenvalues --- 0.02116 0.02122 0.02123 0.02124 0.02125 Eigenvalues --- 0.02127 0.02129 0.02138 0.02144 0.02153 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02161 0.02162 Eigenvalues --- 0.02163 0.02165 0.02168 0.02172 0.02182 Eigenvalues --- 0.02189 0.02193 0.02194 0.02194 0.02194 Eigenvalues --- 0.02196 0.02197 0.02198 0.02203 0.02205 Eigenvalues --- 0.02206 0.02208 0.02210 0.02212 0.02213 Eigenvalues --- 0.02214 0.02215 0.02216 0.02217 0.02225 Eigenvalues --- 0.02261 0.02334 0.02513 0.02571 0.02788 Eigenvalues --- 0.02934 0.04509 0.05002 0.05019 0.05078 Eigenvalues --- 0.06133 0.06967 0.10493 0.15768 0.15822 Eigenvalues --- 0.15920 0.15956 0.15967 0.15986 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16016 0.16017 0.16048 0.16076 0.16614 Eigenvalues --- 0.18739 0.21941 0.21981 0.21986 0.21992 Eigenvalues --- 0.22000 0.22000 0.22001 0.22006 0.22501 Eigenvalues --- 0.22585 0.22597 0.22607 0.22614 0.22625 Eigenvalues --- 0.22633 0.22786 0.23350 0.23804 0.24064 Eigenvalues --- 0.24391 0.24490 0.24495 0.24500 0.24549 Eigenvalues --- 0.24717 0.24791 0.24889 0.24962 0.24976 Eigenvalues --- 0.24982 0.24991 0.24993 0.24997 0.25004 Eigenvalues --- 0.25018 0.25082 0.25121 0.25332 0.25542 Eigenvalues --- 0.26519 0.27898 0.31068 0.32843 0.35558 Eigenvalues --- 0.35564 0.35566 0.35572 0.35574 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35585 0.35586 0.35587 0.35591 0.35591 Eigenvalues --- 0.35603 0.35604 0.35609 0.35609 0.35610 Eigenvalues --- 0.35610 0.35610 0.35612 0.35695 0.35700 Eigenvalues --- 0.35770 0.35785 0.35811 0.35928 0.35984 Eigenvalues --- 0.36120 0.36403 0.36456 0.36497 0.36563 Eigenvalues --- 0.36578 0.37194 0.37795 0.38232 0.40140 Eigenvalues --- 0.40287 0.40481 0.40510 0.40806 0.40887 Eigenvalues --- 0.41223 0.41603 0.41947 0.42397 0.42673 Eigenvalues --- 0.42743 0.42786 0.42810 0.42859 0.42885 Eigenvalues --- 0.43007 0.43060 0.43079 0.43321 0.43418 Eigenvalues --- 0.43637 0.43668 0.43735 0.43866 0.43959 Eigenvalues --- 0.44071 0.44370 0.44613 0.44634 0.44650 Eigenvalues --- 0.44655 0.44734 0.44920 0.44963 0.45136 Eigenvalues --- 0.45622 0.46142 0.46276 0.46305 0.46307 Eigenvalues --- 0.46314 0.46334 0.46363 0.46524 0.46849 Eigenvalues --- 0.46946 0.46990 0.46998 0.47017 0.47040 Eigenvalues --- 0.47070 0.47095 0.47180 0.47398 0.47423 Eigenvalues --- 0.47433 0.47441 0.47464 0.47576 0.47986 Eigenvalues --- 0.49074 0.49642 0.50747 0.73814 1.32754 Eigenvalues --- 1.34639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.72866541D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25901 0.00000 0.00000 0.00000 0.74099 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00428366 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66734 0.00003 0.00004 0.00000 0.00004 2.66738 R2 2.66736 0.00002 0.00005 0.00000 0.00005 2.66741 R3 2.67156 -0.00000 -0.00005 0.00000 -0.00005 2.67151 R4 2.66093 -0.00003 -0.00014 0.00000 -0.00014 2.66079 R5 2.66543 -0.00002 0.00001 0.00000 0.00001 2.66545 R6 2.64033 0.00002 0.00001 0.00000 0.00001 2.64034 R7 2.70279 -0.00001 -0.00003 0.00000 -0.00003 2.70276 R8 2.64031 0.00001 0.00002 0.00000 0.00002 2.64033 R9 2.66671 0.00001 0.00007 0.00000 0.00007 2.66679 R10 2.66069 -0.00002 -0.00000 0.00000 -0.00000 2.66069 R11 2.70275 -0.00001 -0.00001 0.00000 -0.00001 2.70274 R12 2.66540 -0.00002 -0.00002 0.00000 -0.00002 2.66538 R13 2.65962 -0.00002 -0.00002 0.00000 -0.00002 2.65960 R14 2.65510 0.00002 0.00007 0.00000 0.00007 2.65517 R15 2.62962 0.00000 -0.00001 0.00000 -0.00001 2.62962 R16 2.66712 0.00000 0.00001 0.00000 0.00001 2.66712 R17 2.62658 -0.00000 0.00000 0.00000 0.00000 2.62658 R18 2.04533 -0.00000 -0.00000 0.00000 -0.00000 2.04533 R19 2.64842 -0.00000 -0.00001 0.00000 -0.00001 2.64841 R20 2.04782 0.00000 -0.00000 0.00000 -0.00000 2.04781 R21 2.62344 -0.00000 -0.00000 0.00000 -0.00000 2.62344 R22 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R23 2.63862 0.00000 -0.00001 0.00000 -0.00001 2.63861 R24 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R25 2.73403 0.00000 -0.00002 0.00000 -0.00002 2.73401 R26 2.66734 0.00000 0.00001 0.00000 0.00001 2.66734 R27 2.63838 -0.00000 -0.00002 0.00000 -0.00002 2.63836 R28 2.62643 0.00001 -0.00007 0.00000 -0.00007 2.62636 R29 2.62689 0.00001 0.00004 0.00000 0.00004 2.62693 R30 2.04308 0.00001 -0.00005 0.00000 -0.00005 2.04304 R31 2.64833 -0.00001 -0.00005 0.00000 -0.00005 2.64828 R32 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R33 2.62417 0.00000 0.00002 0.00000 0.00002 2.62419 R34 2.04746 -0.00000 -0.00001 0.00000 -0.00001 2.04746 R35 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R36 2.17596 0.00001 0.00000 0.00000 0.00000 2.17596 R37 2.64810 0.00000 -0.00003 0.00000 -0.00003 2.64807 R38 2.64812 0.00000 -0.00002 0.00000 -0.00002 2.64809 R39 2.62866 -0.00000 -0.00000 0.00000 -0.00000 2.62866 R40 2.66951 -0.00000 0.00001 0.00000 0.00001 2.66952 R41 2.62717 0.00000 0.00000 0.00000 0.00000 2.62718 R42 2.04605 -0.00000 0.00001 0.00000 0.00001 2.04605 R43 2.64945 -0.00000 -0.00000 0.00000 -0.00000 2.64945 R44 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R45 2.62441 -0.00000 -0.00000 0.00000 -0.00000 2.62441 R46 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R47 2.63895 -0.00000 -0.00000 0.00000 -0.00000 2.63895 R48 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R49 2.73599 -0.00000 -0.00001 0.00000 -0.00001 2.73598 R50 2.66948 -0.00000 0.00001 0.00000 0.00001 2.66949 R51 2.63896 0.00000 0.00000 0.00000 0.00000 2.63896 R52 2.62867 0.00000 -0.00000 0.00000 -0.00000 2.62867 R53 2.62717 -0.00000 0.00000 0.00000 0.00000 2.62718 R54 2.04606 -0.00000 -0.00001 0.00000 -0.00001 2.04606 R55 2.64946 -0.00000 -0.00001 0.00000 -0.00001 2.64946 R56 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R57 2.62442 -0.00000 -0.00000 0.00000 -0.00000 2.62442 R58 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R60 2.17596 0.00001 0.00000 0.00000 0.00000 2.17596 R61 2.65530 -0.00003 -0.00008 0.00000 -0.00008 2.65522 R62 2.65973 -0.00003 -0.00013 0.00000 -0.00013 2.65960 R63 2.62641 -0.00002 -0.00005 0.00000 -0.00005 2.62636 R64 2.66745 -0.00000 -0.00004 0.00000 -0.00004 2.66740 R65 2.62691 0.00001 0.00002 0.00000 0.00002 2.62693 R66 2.04288 0.00002 0.00008 0.00000 0.00008 2.04296 R67 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R68 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R69 2.62413 0.00001 0.00005 0.00000 0.00005 2.62417 R70 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R71 2.63836 -0.00000 -0.00000 0.00000 -0.00000 2.63836 R72 2.04804 -0.00000 -0.00001 0.00000 -0.00001 2.04804 R73 2.73395 0.00001 0.00003 0.00000 0.00003 2.73398 R74 2.66696 0.00001 0.00012 0.00000 0.00012 2.66708 R75 2.63862 -0.00000 -0.00001 0.00000 -0.00001 2.63861 R76 2.62960 -0.00000 0.00001 0.00000 0.00001 2.62961 R77 2.62660 -0.00000 -0.00001 0.00000 -0.00001 2.62660 R78 2.04536 0.00000 -0.00001 0.00000 -0.00001 2.04536 R79 2.64839 0.00000 -0.00000 0.00000 -0.00000 2.64839 R80 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R81 2.62344 0.00000 0.00001 0.00000 0.00001 2.62345 R82 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R83 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R84 2.65804 0.00001 0.00003 0.00000 0.00003 2.65807 R85 2.65796 0.00000 0.00002 0.00000 0.00002 2.65797 R86 2.62835 0.00001 -0.00003 0.00000 -0.00003 2.62832 R87 2.66750 -0.00000 0.00002 0.00000 0.00002 2.66752 R88 2.62628 0.00000 0.00001 0.00000 0.00001 2.62628 R89 2.04269 0.00000 -0.00002 0.00000 -0.00002 2.04267 R90 2.64826 -0.00001 -0.00002 0.00000 -0.00002 2.64824 R91 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R92 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R93 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R94 2.63874 -0.00000 0.00000 0.00000 0.00000 2.63874 R95 2.04817 -0.00000 -0.00000 0.00000 -0.00000 2.04817 R96 2.73155 -0.00000 -0.00001 0.00000 -0.00001 2.73154 R97 2.66762 0.00001 -0.00003 0.00000 -0.00003 2.66759 R98 2.63877 0.00000 -0.00000 0.00000 -0.00000 2.63877 R99 2.62823 -0.00001 -0.00001 0.00000 -0.00001 2.62822 R100 2.62629 0.00000 0.00001 0.00000 0.00001 2.62630 R101 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 R102 2.64828 -0.00000 -0.00002 0.00000 -0.00002 2.64826 R103 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R104 2.62306 -0.00000 0.00000 0.00000 0.00000 2.62306 R105 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R106 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 A1 2.08002 -0.00002 -0.00005 0.00000 -0.00005 2.07996 A2 2.10179 0.00005 0.00006 0.00000 0.00006 2.10185 A3 2.10138 -0.00003 -0.00000 0.00000 -0.00000 2.10137 A4 2.09029 0.00001 0.00012 0.00000 0.00012 2.09041 A5 2.12531 0.00003 -0.00025 0.00000 -0.00025 2.12506 A6 2.06717 -0.00004 0.00010 0.00000 0.00010 2.06727 A7 2.11629 0.00000 -0.00006 0.00000 -0.00006 2.11624 A8 2.09368 -0.00000 0.00004 0.00000 0.00004 2.09371 A9 2.07168 0.00000 0.00003 0.00000 0.00003 2.07171 A10 2.07183 0.00000 0.00001 0.00000 0.00001 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-3.14119 D145 -3.13358 0.00000 -0.00001 0.00000 -0.00001 -3.13358 D146 0.00687 0.00000 -0.00012 0.00000 -0.00012 0.00675 D147 -0.00802 -0.00000 0.00010 0.00000 0.00010 -0.00792 D148 3.13242 -0.00000 -0.00001 0.00000 -0.00001 3.13241 D149 0.00348 -0.00000 -0.00007 0.00000 -0.00007 0.00341 D150 -3.13990 -0.00000 -0.00006 0.00000 -0.00006 -3.13996 D151 -3.13697 0.00000 0.00004 0.00000 0.00004 -3.13693 D152 0.00284 0.00000 0.00005 0.00000 0.00005 0.00289 D153 0.00201 0.00000 0.00001 0.00000 0.00001 0.00202 D154 3.14114 0.00000 -0.00001 0.00000 -0.00001 3.14113 D155 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D156 0.00133 0.00000 -0.00001 0.00000 -0.00001 0.00132 D157 -0.00307 0.00000 0.00003 0.00000 0.00003 -0.00305 D158 3.13681 -0.00000 0.00002 0.00000 0.00002 3.13684 D159 3.14099 0.00000 0.00004 0.00000 0.00004 3.14103 D160 -0.00231 -0.00000 0.00004 0.00000 0.00004 -0.00227 D161 -0.03152 -0.00001 -0.00096 0.00000 -0.00096 -0.03248 D162 3.05953 -0.00000 -0.00074 0.00000 -0.00075 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-0.00647 D181 -0.01241 -0.00000 -0.00005 0.00000 -0.00005 -0.01246 D182 3.14073 -0.00000 -0.00003 0.00000 -0.00003 3.14070 D183 3.12578 0.00000 -0.00001 0.00000 -0.00001 3.12577 D184 -0.00427 0.00000 0.00001 0.00000 0.00001 -0.00425 D185 0.01036 -0.00000 0.00005 0.00000 0.00005 0.01040 D186 -3.12041 0.00000 0.00005 0.00000 0.00005 -3.12036 D187 3.14037 0.00000 0.00003 0.00000 0.00003 3.14039 D188 0.00960 0.00000 0.00003 0.00000 0.00003 0.00963 D189 0.01187 0.00000 0.00004 0.00000 0.00004 0.01191 D190 -3.08979 -0.00000 -0.00006 0.00000 -0.00006 -3.08985 D191 -3.14053 0.00000 0.00003 0.00000 0.00003 -3.14049 D192 0.04100 -0.00000 -0.00007 0.00000 -0.00007 0.04093 D193 -0.00454 -0.00000 -0.00004 0.00000 -0.00004 -0.00458 D194 -3.13959 -0.00000 -0.00002 0.00000 -0.00002 -3.13961 D195 3.10070 -0.00000 0.00005 0.00000 0.00005 3.10075 D196 -0.03435 -0.00000 0.00007 0.00000 0.00007 -0.03428 D197 0.02519 0.00000 0.00029 0.00000 0.00029 0.02548 D198 -3.13444 0.00000 0.00030 0.00000 0.00030 -3.13414 D199 -3.12189 0.00000 0.00028 0.00000 0.00028 -3.12161 D200 0.00167 0.00000 0.00029 0.00000 0.00029 0.00196 D201 3.12909 -0.00000 -0.00012 0.00000 -0.00012 3.12897 D202 -0.01045 0.00000 -0.00001 0.00000 -0.00001 -0.01046 D203 -0.00531 0.00000 -0.00010 0.00000 -0.00010 -0.00541 D204 3.13834 0.00000 0.00001 0.00000 0.00001 3.13835 D205 3.12326 -0.00000 -0.00024 0.00000 -0.00024 3.12302 D206 -0.01679 -0.00001 -0.00049 0.00000 -0.00049 -0.01729 D207 0.00383 -0.00000 -0.00025 0.00000 -0.00025 0.00358 D208 -3.13622 -0.00000 -0.00050 0.00000 -0.00050 -3.13673 D209 -0.00575 0.00000 0.00003 0.00000 0.00003 -0.00572 D210 3.13691 0.00000 0.00010 0.00000 0.00010 3.13701 D211 3.13433 0.00000 0.00028 0.00000 0.00028 3.13461 D212 -0.00620 0.00000 0.00035 0.00000 0.00035 -0.00585 D213 0.00218 0.00000 0.00015 0.00000 0.00015 0.00233 D214 -3.13947 0.00000 0.00012 0.00000 0.00012 -3.13936 D215 -3.14049 0.00000 0.00008 0.00000 0.00008 -3.14040 D216 0.00105 -0.00000 0.00005 0.00000 0.00005 0.00110 D217 0.00347 -0.00000 -0.00011 0.00000 -0.00011 0.00336 D218 -3.14019 -0.00000 -0.00022 0.00000 -0.00022 -3.14041 D219 -3.13806 -0.00000 -0.00008 0.00000 -0.00008 -3.13815 D220 0.00146 -0.00000 -0.00019 0.00000 -0.00019 0.00128 D221 0.03948 -0.00000 -0.00006 0.00000 -0.00006 0.03942 D222 3.14094 -0.00000 0.00020 0.00000 0.00020 3.14114 D223 -3.10149 -0.00000 -0.00063 0.00000 -0.00063 -3.10212 D224 -0.00003 -0.00000 -0.00037 0.00000 -0.00037 -0.00041 D225 3.14132 0.00000 -0.00029 0.00000 -0.00029 3.14103 D226 0.03890 -0.00000 -0.00021 0.00000 -0.00021 0.03869 D227 -0.00089 0.00000 0.00028 0.00000 0.00028 -0.00061 D228 -3.10331 -0.00000 0.00036 0.00000 0.00036 -3.10295 D229 3.11909 0.00000 0.00010 0.00000 0.00010 3.11919 D230 -0.01294 0.00000 0.00011 0.00000 0.00011 -0.01282 D231 0.02201 0.00000 -0.00018 0.00000 -0.00018 0.02182 D232 -3.11002 0.00000 -0.00017 0.00000 -0.00017 -3.11019 D233 -3.12640 -0.00000 -0.00003 0.00000 -0.00003 -3.12643 D234 0.00091 0.00000 0.00032 0.00000 0.00032 0.00124 D235 -0.02102 -0.00000 0.00020 0.00000 0.00020 -0.02082 D236 3.10629 0.00000 0.00055 0.00000 0.00055 3.10685 D237 -0.00769 0.00000 0.00003 0.00000 0.00003 -0.00767 D238 3.13735 0.00000 0.00008 0.00000 0.00008 3.13743 D239 3.12444 -0.00000 0.00001 0.00000 0.00001 3.12445 D240 -0.01370 -0.00000 0.00006 0.00000 0.00006 -0.01363 D241 -0.00780 0.00000 0.00012 0.00000 0.00012 -0.00768 D242 3.14117 -0.00000 -0.00004 0.00000 -0.00004 3.14113 D243 3.13032 -0.00000 0.00007 0.00000 0.00007 3.13039 D244 -0.00390 -0.00000 -0.00009 0.00000 -0.00009 -0.00398 D245 0.00901 -0.00000 -0.00011 0.00000 -0.00011 0.00891 D246 -3.12738 0.00000 -0.00012 0.00000 -0.00012 -3.12750 D247 -3.13997 -0.00000 0.00005 0.00000 0.00005 -3.13992 D248 0.00681 0.00000 0.00004 0.00000 0.00004 0.00685 D249 0.00502 0.00000 -0.00005 0.00000 -0.00005 0.00497 D250 -3.11787 0.00000 -0.00052 0.00000 -0.00052 -3.11839 D251 3.14143 -0.00000 -0.00004 0.00000 -0.00004 3.14139 D252 0.01854 -0.00000 -0.00051 0.00000 -0.00051 0.01803 D253 -0.00144 0.00000 -0.00015 0.00000 -0.00015 -0.00159 D254 3.12409 0.00000 -0.00021 0.00000 -0.00021 3.12388 D255 3.12316 0.00000 0.00028 0.00000 0.00028 3.12344 D256 -0.03450 0.00000 0.00022 0.00000 0.00022 -0.03428 D257 0.00144 -0.00000 -0.00008 0.00000 -0.00008 0.00136 D258 3.10770 0.00000 -0.00016 0.00000 -0.00016 3.10754 D259 -3.12665 -0.00000 -0.00003 0.00000 -0.00003 -3.12668 D260 -0.02039 0.00000 -0.00011 0.00000 -0.00011 -0.02050 D261 -3.11918 -0.00000 0.00017 0.00000 0.00017 -3.11901 D262 0.01752 -0.00000 0.00001 0.00000 0.00001 0.01753 D263 0.00473 0.00000 0.00011 0.00000 0.00011 0.00484 D264 3.14143 -0.00000 -0.00006 0.00000 -0.00006 3.14138 D265 3.11965 0.00000 -0.00005 0.00000 -0.00005 3.11961 D266 -0.01228 0.00000 -0.00018 0.00000 -0.00018 -0.01246 D267 0.02150 -0.00000 0.00005 0.00000 0.00005 0.02154 D268 -3.11044 -0.00000 -0.00009 0.00000 -0.00009 -3.11053 D269 -0.00762 0.00000 0.00001 0.00000 0.00001 -0.00761 D270 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D271 3.12442 0.00000 0.00015 0.00000 0.00015 3.12457 D272 -0.01367 0.00000 0.00013 0.00000 0.00013 -0.01353 D273 -0.00755 0.00000 -0.00001 0.00000 -0.00001 -0.00756 D274 3.14118 0.00000 -0.00003 0.00000 -0.00003 3.14115 D275 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D276 -0.00393 -0.00000 -0.00001 0.00000 -0.00001 -0.00395 D277 0.00887 -0.00000 -0.00005 0.00000 -0.00005 0.00882 D278 -3.12782 0.00000 0.00011 0.00000 0.00011 -3.12770 D279 -3.13988 -0.00000 -0.00003 0.00000 -0.00003 -3.13991 D280 0.00662 0.00000 0.00013 0.00000 0.00013 0.00675 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017864 0.001800 NO RMS Displacement 0.004284 0.001200 NO Predicted change in Energy=-1.060400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663265 -0.000203 -0.000547 2 6 0 -0.050792 1.199207 -0.210095 3 6 0 -1.458503 1.179908 -0.233138 4 6 0 -2.171179 0.000909 -0.000245 5 6 0 -1.459447 -1.178437 0.233761 6 6 0 -0.051806 -1.198714 0.210789 7 7 0 0.606638 -2.424438 0.441973 8 6 0 0.543950 -3.560469 -0.386443 9 6 0 -0.058659 -3.718092 -1.630782 10 6 0 0.050359 -4.958179 -2.249002 11 6 0 0.747887 -6.014640 -1.647771 12 6 0 1.350268 -5.849050 -0.408013 13 6 0 1.248077 -4.613938 0.235171 14 6 0 1.729832 -4.114297 1.504595 15 6 0 1.307459 -2.771548 1.609256 16 6 0 1.543190 -2.016205 2.751826 17 6 0 2.249242 -2.616176 3.788135 18 6 0 2.700370 -3.939504 3.692034 19 6 0 2.439222 -4.695893 2.557105 20 1 0 2.771577 -5.725394 2.492048 21 1 0 3.248836 -4.377971 4.517161 22 1 0 2.450273 -2.047052 4.688113 23 1 0 1.190091 -0.997867 2.836361 24 1 0 1.890578 -6.665750 0.056352 25 1 0 0.815953 -6.968271 -2.157471 26 1 0 -0.414227 -5.106807 -3.216669 27 1 0 -0.594762 -2.908761 -2.109369 28 6 0 -2.185554 -2.363107 0.572696 29 7 0 -2.778849 -3.304673 0.868215 30 7 0 -3.582381 0.001124 -0.001365 31 6 0 -4.400980 0.409931 1.059957 32 6 0 -4.040843 0.878763 2.319104 33 6 0 -5.066458 1.210481 3.197087 34 6 0 -6.412963 1.074445 2.830882 35 6 0 -6.762558 0.599252 1.573631 36 6 0 -5.751147 0.260188 0.672401 37 6 0 -5.749792 -0.258355 -0.679370 38 6 0 -4.398857 -0.407826 -1.064286 39 6 0 -4.036146 -0.876665 -2.322698 40 6 0 -5.059961 -1.208676 -3.202664 41 6 0 -6.407209 -1.072921 -2.839088 42 6 0 -6.759368 -0.597716 -1.582554 43 1 0 -7.802006 -0.490073 -1.306904 44 1 0 -7.180580 -1.340333 -3.549187 45 1 0 -4.808336 -1.578215 -4.189828 46 1 0 -2.997727 -0.979855 -2.611375 47 1 0 -7.804629 0.491353 1.295942 48 1 0 -7.187783 1.341606 3.539494 49 1 0 -4.816850 1.579999 4.184769 50 1 0 -3.003026 0.982165 2.609850 51 6 0 -2.183661 2.365441 -0.571125 52 7 0 -2.776209 3.307725 -0.865851 53 7 0 0.608133 2.425349 -0.437887 54 6 0 1.310154 2.776323 -1.603323 55 6 0 1.547328 2.024882 -2.748165 56 6 0 2.254419 2.628395 -3.781702 57 6 0 2.705237 3.951453 -3.680727 58 6 0 2.442786 4.703977 -2.543546 59 6 0 1.732340 4.118772 -1.493755 60 6 0 1.249376 4.614176 -0.223153 61 6 0 0.544774 3.558598 0.394280 62 6 0 -0.058929 3.711983 1.638616 63 6 0 0.049466 4.949993 2.261112 64 6 0 0.747370 6.008537 1.664012 65 6 0 1.350846 5.847151 0.424229 66 1 0 1.891454 6.665465 -0.036939 67 1 0 0.814858 6.960476 2.176942 68 1 0 -0.415986 5.095339 3.228861 69 1 0 -0.595474 2.901048 2.114009 70 1 0 2.774952 5.733292 -2.474675 71 1 0 3.254526 4.392755 -4.503793 72 1 0 2.456546 2.062274 -4.683328 73 1 0 1.194729 1.006732 -2.836479 74 7 0 2.076965 -0.001586 -0.003107 75 6 0 2.900575 -0.632715 -0.952761 76 6 0 2.552844 -1.342795 -2.097021 77 6 0 3.579642 -1.847447 -2.885991 78 6 0 4.925065 -1.643585 -2.551090 79 6 0 5.267093 -0.918495 -1.417969 80 6 0 4.250777 -0.404043 -0.610342 81 6 0 4.254594 0.395084 0.594133 82 6 0 2.906544 0.627418 0.942675 83 6 0 2.565974 1.339105 2.088022 84 6 0 3.597731 1.841361 2.872049 85 6 0 4.941078 1.633642 2.531191 86 6 0 5.276022 0.907127 1.396856 87 1 0 6.314503 0.734709 1.138903 88 1 0 5.722216 2.038812 3.163368 89 1 0 3.353764 2.402146 3.766718 90 1 0 1.534826 1.494320 2.372622 91 1 0 6.307205 -0.748912 -1.164742 92 1 0 5.702238 -2.050551 -3.186989 93 1 0 3.330114 -2.407058 -3.779858 94 1 0 1.519996 -1.494983 -2.377163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532010 0.0437503 0.0332127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2680728635 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2499746411 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000100 -0.000175 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161494707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6107. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 6274 6171. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5292. Iteration 1 A^-1*A deviation from orthogonality is 6.15D-15 for 2843 2770. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49740380 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002301 -0.000002879 0.000000165 2 6 0.000004191 0.000006264 -0.000007689 3 6 -0.000004544 0.000001300 -0.000008287 4 6 0.000018703 -0.000001950 -0.000002225 5 6 -0.000000362 -0.000004613 0.000014009 6 6 0.000018000 -0.000005201 -0.000003925 7 7 0.000012252 -0.000022976 0.000024951 8 6 -0.000006289 0.000002927 -0.000007464 9 6 -0.000000303 -0.000003187 0.000005376 10 6 -0.000001231 0.000002528 0.000002945 11 6 0.000000666 -0.000000140 0.000002113 12 6 0.000002892 -0.000001170 0.000002662 13 6 -0.000002313 0.000001776 0.000004079 14 6 0.000000929 -0.000001816 0.000001725 15 6 -0.000000961 0.000002935 -0.000004776 16 6 -0.000000292 -0.000004910 -0.000009576 17 6 0.000005441 0.000001973 0.000004035 18 6 -0.000000663 -0.000006252 0.000003745 19 6 -0.000001914 -0.000000787 -0.000001434 20 1 0.000000132 -0.000001709 0.000002612 21 1 -0.000000346 -0.000002501 0.000001889 22 1 -0.000001170 -0.000003079 0.000000640 23 1 -0.000003840 0.000010170 -0.000019027 24 1 -0.000000955 0.000000473 0.000003085 25 1 0.000000400 0.000000744 0.000003913 26 1 0.000001297 0.000001498 0.000002488 27 1 0.000002186 0.000005239 0.000001917 28 6 -0.000003410 0.000003306 0.000001766 29 7 0.000002212 -0.000004007 0.000000609 30 7 -0.000028018 0.000008138 0.000005496 31 6 0.000007523 0.000013878 -0.000000049 32 6 0.000001903 -0.000003618 -0.000003407 33 6 -0.000000540 -0.000000655 -0.000000478 34 6 -0.000000068 -0.000002644 -0.000001171 35 6 0.000000937 -0.000001718 0.000000431 36 6 -0.000003802 0.000007133 -0.000001995 37 6 -0.000003621 -0.000007101 0.000001390 38 6 0.000008036 -0.000017796 -0.000003821 39 6 0.000002271 0.000005518 0.000003907 40 6 -0.000000258 0.000000974 0.000000030 41 6 0.000000090 0.000003038 0.000000756 42 6 0.000001215 0.000001976 -0.000001020 43 1 0.000000059 0.000001518 -0.000000243 44 1 0.000000334 0.000001305 0.000000511 45 1 0.000000006 0.000002348 0.000000899 46 1 -0.000001220 0.000000871 -0.000000117 47 1 0.000000032 -0.000000452 -0.000000080 48 1 -0.000000011 -0.000000615 -0.000000933 49 1 -0.000000539 -0.000001930 -0.000001145 50 1 -0.000000335 -0.000001365 -0.000000148 51 6 -0.000002534 -0.000002777 -0.000004885 52 7 0.000002465 0.000003838 0.000001947 53 7 -0.000007305 0.000000951 0.000000255 54 6 0.000001046 0.000000948 0.000002422 55 6 -0.000002169 0.000000016 -0.000006894 56 6 0.000001271 0.000000991 -0.000002784 57 6 -0.000001793 0.000005750 -0.000000518 58 6 -0.000000649 0.000003079 -0.000001892 59 6 0.000001058 -0.000005574 0.000001749 60 6 0.000001017 -0.000000976 -0.000005826 61 6 -0.000001841 0.000002152 -0.000002121 62 6 -0.000003657 -0.000004461 -0.000001123 63 6 0.000000007 -0.000002918 -0.000003149 64 6 -0.000001617 -0.000000325 -0.000001636 65 6 0.000001756 0.000001726 -0.000002367 66 1 -0.000001489 -0.000000606 -0.000002897 67 1 0.000000251 -0.000000650 -0.000003594 68 1 0.000000094 -0.000001469 -0.000002354 69 1 0.000003290 -0.000004545 -0.000002327 70 1 0.000000005 0.000001934 -0.000004169 71 1 -0.000000060 0.000002069 -0.000001612 72 1 0.000001312 0.000000976 -0.000000879 73 1 -0.000001627 -0.000003878 0.000010938 74 7 -0.000009850 0.000001575 -0.000006036 75 6 0.000004700 0.000005572 0.000003018 76 6 -0.000002336 0.000001485 0.000003070 77 6 0.000003734 0.000001726 0.000002287 78 6 -0.000001635 -0.000000147 -0.000001104 79 6 0.000001267 -0.000000647 -0.000000559 80 6 -0.000000097 -0.000004710 -0.000004483 81 6 0.000000946 0.000003337 0.000002227 82 6 0.000002429 0.000002471 0.000005116 83 6 -0.000013485 0.000013015 0.000004912 84 6 0.000004882 -0.000001101 0.000000704 85 6 -0.000002704 -0.000001592 0.000000941 86 6 -0.000001186 -0.000000554 0.000000297 87 1 -0.000000591 -0.000000203 0.000000529 88 1 -0.000000430 -0.000002255 -0.000001525 89 1 -0.000000432 -0.000001873 -0.000001215 90 1 0.000002976 -0.000001160 -0.000002430 91 1 -0.000000496 -0.000000337 -0.000000036 92 1 0.000000072 0.000002193 0.000002064 93 1 0.000000052 0.000001112 0.000000877 94 1 0.000000948 0.000003084 0.000005932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028018 RMS 0.000004921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035555 RMS 0.000005615 Search for a local minimum. Step number 29 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.38D-07 DEPred=-1.06D-07 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.47D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 ITU= -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00153 0.00578 0.00706 0.00983 0.01542 Eigenvalues --- 0.01610 0.01617 0.01635 0.01637 0.01724 Eigenvalues --- 0.01762 0.01764 0.01767 0.01804 0.01850 Eigenvalues --- 0.01867 0.01885 0.01893 0.01904 0.01906 Eigenvalues --- 0.01914 0.01919 0.01929 0.01933 0.01937 Eigenvalues --- 0.01941 0.01963 0.01969 0.01978 0.01988 Eigenvalues --- 0.02003 0.02053 0.02069 0.02098 0.02102 Eigenvalues --- 0.02116 0.02122 0.02123 0.02124 0.02125 Eigenvalues --- 0.02127 0.02128 0.02140 0.02148 0.02153 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02161 0.02162 Eigenvalues --- 0.02163 0.02165 0.02168 0.02175 0.02183 Eigenvalues --- 0.02190 0.02191 0.02194 0.02194 0.02195 Eigenvalues --- 0.02196 0.02197 0.02198 0.02202 0.02204 Eigenvalues --- 0.02206 0.02208 0.02210 0.02212 0.02212 Eigenvalues --- 0.02214 0.02215 0.02216 0.02218 0.02227 Eigenvalues --- 0.02258 0.02266 0.02465 0.02519 0.02651 Eigenvalues --- 0.02942 0.04211 0.05002 0.05009 0.05074 Eigenvalues --- 0.06140 0.06984 0.10530 0.15771 0.15839 Eigenvalues --- 0.15918 0.15959 0.15966 0.15984 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16013 0.16018 0.16057 0.16076 0.16667 Eigenvalues --- 0.18718 0.21826 0.21982 0.21992 0.21994 Eigenvalues --- 0.22000 0.22000 0.22001 0.22015 0.22394 Eigenvalues --- 0.22574 0.22597 0.22606 0.22614 0.22635 Eigenvalues --- 0.22642 0.22683 0.22998 0.23733 0.24151 Eigenvalues --- 0.24481 0.24492 0.24496 0.24501 0.24562 Eigenvalues --- 0.24693 0.24798 0.24860 0.24965 0.24971 Eigenvalues --- 0.24982 0.24991 0.24994 0.24998 0.25007 Eigenvalues --- 0.25014 0.25105 0.25142 0.25358 0.25499 Eigenvalues --- 0.25875 0.26847 0.30949 0.33104 0.35564 Eigenvalues --- 0.35564 0.35570 0.35571 0.35579 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35585 0.35585 0.35587 0.35591 0.35591 Eigenvalues --- 0.35604 0.35604 0.35608 0.35609 0.35610 Eigenvalues --- 0.35610 0.35610 0.35618 0.35695 0.35702 Eigenvalues --- 0.35771 0.35781 0.35827 0.35938 0.36003 Eigenvalues --- 0.36150 0.36347 0.36437 0.36485 0.36568 Eigenvalues --- 0.36602 0.36869 0.37895 0.38284 0.40132 Eigenvalues --- 0.40270 0.40456 0.40498 0.40766 0.40883 Eigenvalues --- 0.40947 0.41623 0.41931 0.42373 0.42655 Eigenvalues --- 0.42744 0.42766 0.42809 0.42856 0.42888 Eigenvalues --- 0.42953 0.43059 0.43071 0.43304 0.43365 Eigenvalues --- 0.43645 0.43703 0.43735 0.43883 0.43944 Eigenvalues --- 0.44082 0.44323 0.44616 0.44640 0.44653 Eigenvalues --- 0.44655 0.44755 0.44902 0.44958 0.45118 Eigenvalues --- 0.45627 0.46075 0.46274 0.46305 0.46308 Eigenvalues --- 0.46310 0.46335 0.46354 0.46491 0.46780 Eigenvalues --- 0.46900 0.46990 0.46999 0.47015 0.47038 Eigenvalues --- 0.47063 0.47090 0.47155 0.47361 0.47400 Eigenvalues --- 0.47419 0.47436 0.47447 0.47555 0.47980 Eigenvalues --- 0.48503 0.49098 0.52221 0.58046 1.32812 Eigenvalues --- 1.34637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.64986419D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.52244 2.55015 -0.62730 -0.47057 0.07016 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01293281 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66738 -0.00001 -0.00009 0.00007 -0.00002 2.66735 R2 2.66741 0.00003 -0.00015 0.00007 -0.00009 2.66732 R3 2.67151 0.00001 0.00009 -0.00010 -0.00002 2.67149 R4 2.66079 -0.00000 0.00032 -0.00007 0.00025 2.66105 R5 2.66545 -0.00001 -0.00000 -0.00007 -0.00008 2.66537 R6 2.64034 -0.00000 -0.00001 0.00003 0.00002 2.64035 R7 2.70276 0.00000 0.00008 -0.00003 0.00005 2.70280 R8 2.64033 0.00000 -0.00005 -0.00000 -0.00006 2.64027 R9 2.66679 -0.00002 -0.00016 0.00009 -0.00007 2.66672 R10 2.66069 0.00000 -0.00001 -0.00006 -0.00007 2.66062 R11 2.70274 -0.00000 0.00003 -0.00004 -0.00001 2.70273 R12 2.66538 0.00001 0.00006 -0.00006 -0.00001 2.66537 R13 2.65960 -0.00001 0.00003 -0.00010 -0.00007 2.65953 R14 2.65517 0.00003 -0.00023 0.00007 -0.00016 2.65502 R15 2.62962 0.00000 0.00002 0.00002 0.00004 2.62966 R16 2.66712 -0.00001 0.00002 0.00005 0.00007 2.66719 R17 2.62658 -0.00000 0.00000 -0.00001 -0.00000 2.62658 R18 2.04533 0.00000 -0.00000 0.00001 0.00000 2.04534 R19 2.64841 0.00000 0.00004 -0.00000 0.00004 2.64844 R20 2.04781 0.00000 0.00001 0.00001 0.00001 2.04783 R21 2.62344 0.00000 0.00000 0.00000 0.00000 2.62344 R22 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R23 2.63861 0.00000 0.00003 -0.00000 0.00002 2.63863 R24 2.04804 0.00000 0.00000 0.00000 0.00001 2.04805 R25 2.73401 0.00000 0.00004 0.00000 0.00005 2.73406 R26 2.66734 0.00001 -0.00003 -0.00001 -0.00005 2.66730 R27 2.63836 0.00000 0.00004 0.00000 0.00005 2.63841 R28 2.62636 0.00003 0.00010 0.00002 0.00012 2.62649 R29 2.62693 -0.00000 -0.00009 0.00002 -0.00008 2.62686 R30 2.04304 0.00001 0.00008 0.00008 0.00017 2.04320 R31 2.64828 0.00000 0.00011 0.00001 0.00011 2.64839 R32 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04779 R33 2.62419 -0.00001 -0.00003 0.00001 -0.00003 2.62416 R34 2.04746 0.00000 0.00001 0.00000 0.00001 2.04747 R35 2.04803 0.00000 0.00000 0.00000 0.00001 2.04804 R36 2.17596 0.00000 -0.00000 0.00004 0.00004 2.17599 R37 2.64807 0.00001 0.00006 -0.00001 0.00004 2.64811 R38 2.64809 0.00001 0.00004 -0.00003 0.00001 2.64810 R39 2.62866 0.00000 0.00000 -0.00000 -0.00000 2.62866 R40 2.66952 -0.00000 -0.00001 0.00002 0.00001 2.66953 R41 2.62718 -0.00000 -0.00001 0.00001 -0.00000 2.62718 R42 2.04605 0.00000 -0.00001 0.00000 -0.00001 2.04604 R43 2.64945 0.00000 0.00001 -0.00000 0.00001 2.64946 R44 2.04786 0.00000 0.00001 0.00000 0.00001 2.04787 R45 2.62441 0.00000 0.00001 -0.00000 0.00000 2.62441 R46 2.04741 0.00000 0.00001 0.00000 0.00001 2.04742 R47 2.63895 -0.00000 0.00000 -0.00000 0.00000 2.63895 R48 2.04812 0.00000 0.00000 0.00001 0.00001 2.04813 R49 2.73598 0.00000 0.00002 -0.00002 -0.00000 2.73598 R50 2.66949 -0.00000 -0.00002 0.00001 -0.00001 2.66948 R51 2.63896 -0.00000 -0.00001 0.00000 -0.00000 2.63896 R52 2.62867 0.00000 0.00001 0.00001 0.00001 2.62868 R53 2.62718 -0.00000 -0.00000 0.00000 0.00000 2.62718 R54 2.04606 0.00000 0.00002 0.00001 0.00003 2.04608 R55 2.64946 0.00000 0.00002 -0.00000 0.00001 2.64947 R56 2.04786 0.00000 0.00000 0.00001 0.00001 2.04787 R57 2.62442 0.00000 0.00001 0.00000 0.00001 2.62443 R58 2.04741 0.00000 0.00001 0.00000 0.00001 2.04742 R59 2.04812 0.00000 0.00000 0.00000 0.00001 2.04813 R60 2.17596 0.00000 0.00000 0.00004 0.00004 2.17600 R61 2.65522 0.00001 0.00014 -0.00002 0.00012 2.65535 R62 2.65960 -0.00001 0.00029 -0.00009 0.00020 2.65980 R63 2.62636 0.00001 0.00006 -0.00005 0.00001 2.62637 R64 2.66740 0.00001 0.00009 -0.00002 0.00007 2.66747 R65 2.62693 0.00000 -0.00004 0.00003 -0.00000 2.62692 R66 2.04296 0.00001 -0.00022 0.00005 -0.00017 2.04279 R67 2.64826 0.00000 0.00000 0.00001 0.00001 2.64827 R68 2.04778 0.00000 0.00001 0.00000 0.00002 2.04780 R69 2.62417 -0.00000 -0.00009 0.00003 -0.00006 2.62411 R70 2.04746 0.00000 0.00001 -0.00000 0.00000 2.04746 R71 2.63836 -0.00000 0.00000 -0.00001 -0.00000 2.63835 R72 2.04804 0.00000 0.00001 0.00000 0.00002 2.04806 R73 2.73398 0.00000 -0.00007 0.00003 -0.00004 2.73394 R74 2.66708 -0.00001 -0.00025 0.00003 -0.00022 2.66686 R75 2.63861 0.00000 0.00002 -0.00000 0.00002 2.63862 R76 2.62961 -0.00000 -0.00001 0.00000 -0.00001 2.62960 R77 2.62660 -0.00000 0.00002 0.00000 0.00003 2.62662 R78 2.04536 0.00000 0.00001 0.00002 0.00003 2.04539 R79 2.64839 0.00000 0.00001 0.00000 0.00001 2.64840 R80 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R81 2.62345 0.00000 -0.00002 0.00001 -0.00000 2.62344 R82 2.04740 0.00000 0.00000 0.00000 0.00001 2.04741 R83 2.04804 0.00000 0.00000 0.00000 0.00001 2.04805 R84 2.65807 0.00000 -0.00011 -0.00001 -0.00012 2.65796 R85 2.65797 0.00001 -0.00008 -0.00001 -0.00009 2.65788 R86 2.62832 0.00001 0.00006 0.00003 0.00010 2.62842 R87 2.66752 -0.00000 -0.00005 -0.00000 -0.00006 2.66746 R88 2.62628 -0.00000 -0.00002 0.00001 -0.00001 2.62628 R89 2.04267 0.00000 0.00006 0.00001 0.00007 2.04274 R90 2.64824 0.00000 0.00005 -0.00001 0.00004 2.64828 R91 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04792 R92 2.62305 -0.00000 0.00002 0.00000 0.00002 2.62306 R93 2.04753 0.00000 0.00001 0.00000 0.00001 2.04754 R94 2.63874 -0.00000 -0.00000 -0.00000 -0.00001 2.63873 R95 2.04817 0.00000 0.00001 0.00001 0.00002 2.04818 R96 2.73154 -0.00000 0.00003 0.00000 0.00003 2.73157 R97 2.66759 0.00000 0.00007 0.00003 0.00010 2.66770 R98 2.63877 0.00000 0.00001 0.00001 0.00002 2.63879 R99 2.62822 0.00000 0.00002 -0.00003 -0.00001 2.62821 R100 2.62630 -0.00000 -0.00002 0.00001 -0.00002 2.62628 R101 2.04261 0.00000 -0.00000 0.00000 0.00000 2.04261 R102 2.64826 0.00000 0.00006 0.00001 0.00006 2.64832 R103 2.04792 0.00000 0.00000 0.00000 0.00001 2.04792 R104 2.62306 -0.00000 0.00000 0.00000 0.00000 2.62307 R105 2.04753 0.00000 0.00001 0.00000 0.00001 2.04754 R106 2.04816 0.00000 0.00001 0.00001 0.00002 2.04818 A1 2.07996 -0.00001 0.00013 -0.00004 0.00009 2.08005 A2 2.10185 -0.00003 -0.00005 0.00015 0.00011 2.10196 A3 2.10137 0.00004 -0.00009 -0.00011 -0.00020 2.10117 A4 2.09041 0.00001 -0.00030 0.00003 -0.00027 2.09014 A5 2.12506 -0.00001 0.00065 -0.00003 0.00062 2.12569 A6 2.06727 0.00000 -0.00030 0.00001 -0.00029 2.06698 A7 2.11624 0.00000 0.00013 -0.00004 0.00009 2.11633 A8 2.09371 -0.00000 -0.00008 0.00009 0.00001 2.09372 A9 2.07171 -0.00000 -0.00006 -0.00005 -0.00012 2.07159 A10 2.07184 -0.00000 -0.00003 0.00009 0.00007 2.07191 A11 2.10576 -0.00000 0.00009 -0.00003 0.00006 2.10583 A12 2.10558 0.00000 -0.00007 -0.00006 -0.00013 2.10545 A13 2.11613 0.00000 -0.00010 -0.00007 -0.00016 2.11596 A14 2.07171 0.00000 0.00037 -0.00009 0.00028 2.07200 A15 2.09382 -0.00000 -0.00027 0.00015 -0.00012 2.09370 A16 2.09057 -0.00000 0.00013 0.00006 0.00019 2.09076 A17 2.12460 0.00001 -0.00017 -0.00026 -0.00043 2.12417 A18 2.06753 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0.00000 0.00015 -0.00007 0.00008 0.00349 D150 -3.13996 0.00000 0.00016 -0.00005 0.00011 -3.13985 D151 -3.13693 0.00000 -0.00012 -0.00004 -0.00015 -3.13708 D152 0.00289 -0.00000 -0.00011 -0.00001 -0.00012 0.00277 D153 0.00202 -0.00000 -0.00001 -0.00001 -0.00002 0.00200 D154 3.14113 -0.00000 0.00004 0.00004 0.00007 3.14120 D155 -3.13780 0.00000 -0.00002 -0.00003 -0.00005 -3.13784 D156 0.00132 0.00000 0.00003 0.00001 0.00004 0.00136 D157 -0.00305 0.00000 -0.00007 0.00006 -0.00001 -0.00306 D158 3.13684 -0.00000 -0.00002 0.00005 0.00003 3.13687 D159 3.14103 0.00000 -0.00011 0.00001 -0.00010 3.14093 D160 -0.00227 -0.00000 -0.00007 0.00001 -0.00006 -0.00233 D161 -0.03248 -0.00000 0.00235 -0.00080 0.00154 -0.03094 D162 3.05878 -0.00000 0.00185 -0.00067 0.00118 3.05996 D163 -3.05724 0.00000 -0.00047 0.00016 -0.00031 -3.05755 D164 0.03402 -0.00000 -0.00096 0.00029 -0.00067 0.03334 D165 -3.06180 -0.00000 -0.00216 0.00066 -0.00150 -3.06330 D166 0.09969 -0.00000 -0.00227 0.00074 -0.00154 0.09816 D167 -0.03693 0.00000 0.00102 -0.00033 0.00069 -0.03624 D168 3.12457 0.00000 0.00090 -0.00026 0.00064 3.12521 D169 3.11679 -0.00000 -0.00084 0.00022 -0.00062 3.11618 D170 -0.02328 -0.00000 -0.00088 0.00032 -0.00056 -0.02383 D171 0.03127 -0.00000 -0.00031 0.00008 -0.00022 0.03105 D172 -3.10880 0.00000 -0.00034 0.00018 -0.00017 -3.10897 D173 -3.12936 0.00000 0.00073 -0.00022 0.00051 -3.12884 D174 -0.01806 0.00000 0.00053 -0.00013 0.00039 -0.01766 D175 -0.03359 0.00000 0.00032 -0.00011 0.00022 -0.03338 D176 3.07771 0.00000 0.00012 -0.00002 0.00010 3.07780 D177 -0.00830 0.00000 0.00008 -0.00000 0.00008 -0.00822 D178 3.13664 0.00000 0.00019 -0.00001 0.00018 3.13682 D179 3.13178 -0.00000 0.00012 -0.00010 0.00002 3.13180 D180 -0.00647 -0.00000 0.00023 -0.00011 0.00012 -0.00635 D181 -0.01246 -0.00000 0.00011 -0.00005 0.00006 -0.01240 D182 3.14070 0.00000 0.00008 -0.00002 0.00006 3.14076 D183 3.12577 -0.00000 0.00000 -0.00004 -0.00004 3.12573 D184 -0.00425 -0.00000 -0.00002 -0.00002 -0.00004 -0.00429 D185 0.01040 -0.00000 -0.00009 0.00002 -0.00007 0.01033 D186 -3.12036 -0.00000 -0.00011 0.00004 -0.00007 -3.12043 D187 3.14039 -0.00000 -0.00007 -0.00000 -0.00007 3.14032 D188 0.00963 -0.00000 -0.00009 0.00001 -0.00007 0.00956 D189 0.01191 0.00000 -0.00011 0.00005 -0.00006 0.01185 D190 -3.08985 -0.00000 0.00013 -0.00005 0.00008 -3.08977 D191 -3.14049 0.00000 -0.00009 0.00003 -0.00005 -3.14055 D192 0.04093 -0.00000 0.00016 -0.00007 0.00008 0.04102 D193 -0.00458 0.00000 0.00010 -0.00007 0.00003 -0.00455 D194 -3.13961 -0.00000 0.00009 -0.00002 0.00007 -3.13954 D195 3.10075 0.00000 -0.00012 0.00003 -0.00009 3.10065 D196 -0.03428 0.00000 -0.00012 0.00007 -0.00005 -0.03433 D197 0.02548 -0.00000 -0.00068 0.00024 -0.00044 0.02505 D198 -3.13414 -0.00000 -0.00058 0.00018 -0.00040 -3.13454 D199 -3.12161 0.00000 -0.00068 0.00021 -0.00047 -3.12208 D200 0.00196 -0.00000 -0.00058 0.00014 -0.00044 0.00152 D201 3.12897 0.00000 0.00020 -0.00005 0.00016 3.12912 D202 -0.01046 0.00000 -0.00000 -0.00005 -0.00005 -0.01051 D203 -0.00541 0.00000 0.00020 0.00000 0.00020 -0.00521 D204 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D205 3.12302 -0.00000 0.00062 -0.00023 0.00039 3.12341 D206 -0.01729 -0.00000 0.00114 -0.00060 0.00054 -0.01675 D207 0.00358 0.00000 0.00049 -0.00015 0.00034 0.00392 D208 -3.13673 -0.00000 0.00101 -0.00051 0.00050 -3.13623 D209 -0.00572 -0.00000 -0.00005 0.00003 -0.00002 -0.00574 D210 3.13701 -0.00000 -0.00022 0.00004 -0.00018 3.13683 D211 3.13461 0.00000 -0.00056 0.00038 -0.00017 3.13444 D212 -0.00585 0.00000 -0.00073 0.00040 -0.00033 -0.00618 D213 0.00233 -0.00000 -0.00032 0.00011 -0.00021 0.00212 D214 -3.13936 -0.00000 -0.00029 0.00005 -0.00024 -3.13959 D215 -3.14040 0.00000 -0.00014 0.00010 -0.00005 -3.14045 D216 0.00110 0.00000 -0.00012 0.00004 -0.00008 0.00102 D217 0.00336 0.00000 0.00023 -0.00012 0.00011 0.00347 D218 -3.14041 0.00000 0.00044 -0.00012 0.00032 -3.14009 D219 -3.13815 -0.00000 0.00020 -0.00006 0.00014 -3.13800 D220 0.00128 0.00000 0.00041 -0.00006 0.00035 0.00162 D221 0.03942 -0.00000 0.00000 0.00004 0.00005 0.03947 D222 3.14114 0.00000 -0.00059 -0.00006 -0.00065 3.14048 D223 -3.10212 0.00001 0.00124 0.00029 0.00153 -3.10059 D224 -0.00041 0.00001 0.00065 0.00018 0.00083 0.00042 D225 3.14103 0.00000 0.00074 0.00006 0.00079 -3.14136 D226 0.03869 -0.00000 0.00042 -0.00012 0.00031 0.03900 D227 -0.00061 -0.00001 -0.00050 -0.00019 -0.00069 -0.00131 D228 -3.10295 -0.00001 -0.00082 -0.00036 -0.00118 -3.10413 D229 3.11919 0.00000 -0.00030 -0.00006 -0.00037 3.11883 D230 -0.01282 0.00000 -0.00043 -0.00013 -0.00056 -0.01339 D231 0.02182 0.00000 0.00036 0.00005 0.00041 0.02224 D232 -3.11019 0.00000 0.00023 -0.00001 0.00022 -3.10997 D233 -3.12643 -0.00000 0.00017 0.00000 0.00017 -3.12626 D234 0.00124 -0.00001 -0.00054 -0.00010 -0.00064 0.00059 D235 -0.02082 -0.00000 -0.00037 -0.00009 -0.00046 -0.02129 D236 3.10685 -0.00001 -0.00108 -0.00020 -0.00128 3.10557 D237 -0.00767 0.00000 -0.00007 -0.00001 -0.00008 -0.00775 D238 3.13743 -0.00000 -0.00021 0.00003 -0.00018 3.13725 D239 3.12445 -0.00000 0.00006 0.00005 0.00012 3.12457 D240 -0.01363 -0.00000 -0.00008 0.00010 0.00002 -0.01362 D241 -0.00768 -0.00000 -0.00022 0.00001 -0.00020 -0.00788 D242 3.14113 0.00000 0.00004 0.00004 0.00008 3.14121 D243 3.13039 -0.00000 -0.00008 -0.00003 -0.00010 3.13029 D244 -0.00398 0.00000 0.00018 -0.00000 0.00018 -0.00380 D245 0.00891 0.00000 0.00021 -0.00005 0.00016 0.00906 D246 -3.12750 0.00000 0.00018 0.00006 0.00023 -3.12727 D247 -3.13992 -0.00000 -0.00005 -0.00008 -0.00013 -3.14005 D248 0.00685 0.00000 -0.00008 0.00003 -0.00005 0.00680 D249 0.00497 0.00000 0.00008 0.00009 0.00017 0.00514 D250 -3.11839 0.00001 0.00101 0.00023 0.00124 -3.11715 D251 3.14139 -0.00000 0.00011 -0.00002 0.00009 3.14148 D252 0.01803 0.00000 0.00104 0.00012 0.00116 0.01920 D253 -0.00159 0.00000 0.00023 -0.00001 0.00021 -0.00138 D254 3.12388 0.00001 0.00044 0.00012 0.00056 3.12444 D255 3.12344 -0.00000 -0.00062 -0.00014 -0.00076 3.12267 D256 -0.03428 0.00000 -0.00040 -0.00001 -0.00042 -0.03469 D257 0.00136 0.00000 0.00017 0.00012 0.00029 0.00166 D258 3.10754 0.00000 0.00046 0.00028 0.00074 3.10828 D259 -3.12668 0.00000 -0.00001 0.00002 0.00000 -3.12667 D260 -0.02050 0.00000 0.00027 0.00017 0.00045 -0.02005 D261 -3.11901 -0.00000 -0.00049 -0.00016 -0.00066 -3.11966 D262 0.01753 -0.00000 -0.00011 -0.00020 -0.00031 0.01722 D263 0.00484 -0.00000 -0.00025 -0.00002 -0.00028 0.00456 D264 3.14138 -0.00000 0.00013 -0.00006 0.00007 3.14144 D265 3.11961 0.00000 0.00022 0.00002 0.00024 3.11984 D266 -0.01246 0.00000 0.00042 -0.00017 0.00025 -0.01221 D267 0.02154 -0.00000 -0.00013 -0.00017 -0.00030 0.02124 D268 -3.11053 -0.00000 0.00007 -0.00036 -0.00029 -3.11081 D269 -0.00761 0.00000 -0.00003 0.00003 -0.00001 -0.00761 D270 3.13748 0.00000 -0.00005 0.00003 -0.00002 3.13745 D271 3.12457 -0.00000 -0.00023 0.00021 -0.00002 3.12455 D272 -0.01353 -0.00000 -0.00025 0.00021 -0.00004 -0.01357 D273 -0.00756 0.00000 0.00005 0.00012 0.00017 -0.00739 D274 3.14115 0.00000 0.00003 0.00005 0.00008 3.14123 D275 3.13053 0.00000 0.00007 0.00012 0.00019 3.13072 D276 -0.00395 -0.00000 0.00005 0.00005 0.00010 -0.00385 D277 0.00882 -0.00000 0.00010 -0.00012 -0.00002 0.00880 D278 -3.12770 -0.00000 -0.00029 -0.00008 -0.00037 -3.12807 D279 -3.13991 -0.00000 0.00012 -0.00005 0.00007 -3.13984 D280 0.00675 -0.00000 -0.00027 -0.00001 -0.00028 0.00647 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.050301 0.001800 NO RMS Displacement 0.012937 0.001200 NO Predicted change in Energy=-3.277179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662423 -0.001896 -0.002978 2 6 0 -0.049560 1.198747 -0.212443 3 6 0 -1.457412 1.181320 -0.236524 4 6 0 -2.171947 0.003387 -0.003877 5 6 0 -1.462170 -1.176671 0.232282 6 6 0 -0.054573 -1.198811 0.210557 7 7 0 0.602372 -2.424277 0.447290 8 6 0 0.542748 -3.563515 -0.376872 9 6 0 -0.058083 -3.727133 -1.621322 10 6 0 0.053343 -4.969676 -2.234155 11 6 0 0.751424 -6.022727 -1.627561 12 6 0 1.351918 -5.851191 -0.387695 13 6 0 1.247306 -4.613516 0.250178 14 6 0 1.726321 -4.108189 1.518414 15 6 0 1.302021 -2.765605 1.616879 16 6 0 1.534478 -2.005163 2.756814 17 6 0 2.239341 -2.599958 3.796856 18 6 0 2.692378 -3.923136 3.706997 19 6 0 2.434388 -4.684548 2.574726 20 1 0 2.768213 -5.713877 2.514615 21 1 0 3.239914 -4.357479 4.534928 22 1 0 2.438027 -2.026963 4.694899 23 1 0 1.179678 -0.986926 2.836445 24 1 0 1.892732 -6.665200 0.080802 25 1 0 0.821349 -6.978412 -2.133157 26 1 0 -0.409913 -5.123003 -3.201735 27 1 0 -0.594524 -2.920437 -2.103964 28 6 0 -2.189961 -2.360026 0.572187 29 7 0 -2.784499 -3.300681 0.868183 30 7 0 -3.583109 0.005371 -0.006806 31 6 0 -4.402627 0.415655 1.053268 32 6 0 -4.043636 0.885683 2.312294 33 6 0 -5.070009 1.218802 3.188858 34 6 0 -6.416196 1.082858 2.821443 35 6 0 -6.764678 0.606191 1.564439 36 6 0 -5.752470 0.265640 0.664663 37 6 0 -5.749969 -0.255034 -0.686287 38 6 0 -4.398709 -0.405372 -1.069715 39 6 0 -4.034930 -0.876514 -2.326964 40 6 0 -5.058004 -1.210103 -3.207199 41 6 0 -6.405564 -1.073561 -2.845054 42 6 0 -6.758788 -0.595983 -1.589713 43 1 0 -7.801661 -0.487767 -1.315159 44 1 0 -7.178338 -1.342315 -3.555304 45 1 0 -4.805552 -1.581548 -4.193442 46 1 0 -2.996240 -0.980444 -2.614446 47 1 0 -7.806508 0.498194 1.285870 48 1 0 -7.191641 1.351186 3.528937 49 1 0 -4.821252 1.589326 4.176384 50 1 0 -3.006080 0.988959 2.603998 51 6 0 -2.180749 2.367631 -0.575790 52 7 0 -2.771742 3.310457 -0.871983 53 7 0 0.610717 2.424833 -0.436340 54 6 0 1.317695 2.779622 -1.597697 55 6 0 1.559093 2.032895 -2.744744 56 6 0 2.270209 2.640378 -3.773178 57 6 0 2.721135 3.962864 -3.665346 58 6 0 2.454713 4.710750 -2.526070 59 6 0 1.740172 4.121448 -1.481364 60 6 0 1.252845 4.612381 -0.210715 61 6 0 0.545470 3.554961 0.400096 62 6 0 -0.062330 3.703794 1.642982 63 6 0 0.044510 4.939391 2.270552 64 6 0 0.744856 5.999910 1.679840 65 6 0 1.352616 5.842907 0.441590 66 1 0 1.895381 6.662595 -0.014586 67 1 0 0.810823 6.949918 2.196542 68 1 0 -0.424252 5.081281 3.237217 69 1 0 -0.600710 2.891313 2.113677 70 1 0 2.786924 5.739672 -2.451603 71 1 0 3.273566 4.407290 -4.484622 72 1 0 2.475337 2.077710 -4.676297 73 1 0 1.206849 1.015263 -2.839136 74 7 0 2.076095 -0.006566 -0.009477 75 6 0 2.894152 -0.639894 -0.962372 76 6 0 2.539693 -1.348579 -2.105493 77 6 0 3.561889 -1.855778 -2.898786 78 6 0 4.909224 -1.655672 -2.569254 79 6 0 5.257862 -0.931675 -1.437438 80 6 0 4.246294 -0.414638 -0.625517 81 6 0 4.257043 0.385378 0.578346 82 6 0 2.910974 0.621394 0.932256 83 6 0 2.576904 1.335528 2.077987 84 6 0 3.613150 1.836166 2.857098 85 6 0 4.954591 1.624486 2.511073 86 6 0 5.283069 0.895718 1.376292 87 1 0 6.320061 0.720554 1.114200 88 1 0 5.739338 2.028437 3.139559 89 1 0 3.374305 2.398833 3.751970 90 1 0 1.547319 1.493782 2.366544 91 1 0 6.299482 -0.764869 -1.188565 92 1 0 5.682698 -2.064492 -3.208475 93 1 0 3.307258 -2.414506 -3.791767 94 1 0 1.505268 -1.497961 -2.381443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532171 0.0437472 0.0332107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.5293109379 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.5112164113 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000258 0.000185 0.000443 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161494707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6410 2687. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 2768 2767. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49740415 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072412 0.000044374 0.000033850 2 6 0.000060108 -0.000017058 0.000007260 3 6 -0.000043136 0.000021470 0.000013549 4 6 0.000023172 -0.000015596 0.000010430 5 6 -0.000042704 -0.000031431 0.000002932 6 6 0.000045343 -0.000055784 0.000003313 7 7 -0.000041373 0.000035272 0.000081433 8 6 0.000044508 -0.000001703 -0.000040881 9 6 -0.000014480 -0.000001674 0.000005330 10 6 0.000010445 0.000005165 -0.000002817 11 6 0.000000974 -0.000000194 0.000002861 12 6 -0.000007802 0.000011985 0.000010886 13 6 -0.000001103 -0.000021553 -0.000001674 14 6 0.000008095 0.000004958 0.000000387 15 6 0.000019936 0.000000152 -0.000048276 16 6 0.000014380 0.000006642 0.000021902 17 6 -0.000019253 -0.000026060 -0.000009627 18 6 0.000000018 0.000018972 -0.000002862 19 6 -0.000006285 -0.000008121 0.000012936 20 1 0.000003517 0.000002412 0.000006928 21 1 0.000005892 0.000000444 0.000002294 22 1 0.000002349 -0.000001886 0.000002702 23 1 -0.000003116 0.000000374 -0.000033396 24 1 0.000008946 -0.000001990 0.000004320 25 1 -0.000001824 0.000004543 0.000003403 26 1 -0.000006366 0.000002720 0.000003107 27 1 -0.000004389 -0.000008288 -0.000002246 28 6 0.000020870 -0.000012207 -0.000013269 29 7 -0.000017386 0.000032977 0.000009371 30 7 0.000005739 0.000008956 -0.000015015 31 6 0.000019113 0.000002310 -0.000003003 32 6 -0.000003743 0.000001341 0.000008400 33 6 0.000003636 -0.000002872 -0.000001458 34 6 -0.000002314 -0.000002155 -0.000001306 35 6 0.000001065 -0.000004585 -0.000002750 36 6 -0.000006127 0.000013758 0.000003523 37 6 -0.000005886 -0.000013344 -0.000005885 38 6 0.000007026 -0.000006162 0.000006481 39 6 -0.000001945 -0.000000955 0.000001327 40 6 0.000001984 0.000003704 0.000003390 41 6 -0.000000543 0.000002929 0.000000372 42 6 0.000000210 0.000006567 0.000006017 43 1 -0.000002902 0.000000455 0.000000389 44 1 -0.000002680 0.000003898 -0.000000645 45 1 -0.000000030 0.000003348 -0.000002077 46 1 0.000004168 0.000004361 0.000000423 47 1 -0.000003449 -0.000000382 -0.000000091 48 1 -0.000002408 -0.000002221 0.000001119 49 1 0.000000581 -0.000002803 0.000002290 50 1 0.000001723 -0.000001258 -0.000002210 51 6 0.000000623 0.000032351 0.000002002 52 7 -0.000018594 -0.000030860 -0.000016975 53 7 -0.000034776 0.000038922 -0.000051012 54 6 0.000033507 0.000010966 0.000016334 55 6 -0.000000078 -0.000004648 0.000013667 56 6 -0.000014997 0.000017965 0.000012733 57 6 0.000009641 -0.000021987 -0.000003071 58 6 -0.000004497 -0.000004349 -0.000011919 59 6 -0.000000604 0.000029104 -0.000011568 60 6 -0.000009097 0.000019656 0.000015102 61 6 0.000025273 -0.000030412 0.000017349 62 6 -0.000011157 -0.000006562 -0.000006883 63 6 0.000004003 0.000001977 -0.000000106 64 6 0.000005435 -0.000001145 -0.000005510 65 6 -0.000006017 -0.000016089 -0.000009464 66 1 0.000007692 0.000002421 -0.000005765 67 1 -0.000004513 -0.000004337 -0.000003694 68 1 -0.000007144 -0.000000610 -0.000003377 69 1 0.000006964 0.000002467 0.000009051 70 1 0.000001874 -0.000002849 0.000000703 71 1 0.000000800 -0.000000368 -0.000004439 72 1 -0.000004026 0.000007223 -0.000001869 73 1 0.000017470 -0.000020187 -0.000026412 74 7 0.000045010 0.000034299 -0.000072139 75 6 -0.000007264 -0.000019183 0.000005363 76 6 0.000002206 -0.000008598 0.000005778 77 6 -0.000011830 -0.000000808 -0.000003874 78 6 0.000008339 0.000006121 0.000005554 79 6 0.000009158 -0.000015896 0.000008863 80 6 -0.000006373 0.000019862 0.000020369 81 6 0.000006269 -0.000018114 -0.000018512 82 6 -0.000014420 -0.000021753 0.000001562 83 6 0.000000832 -0.000006585 0.000018533 84 6 -0.000017359 -0.000000426 0.000003686 85 6 0.000006572 -0.000000617 -0.000004129 86 6 -0.000019170 0.000014774 0.000001230 87 1 0.000006867 -0.000009358 0.000000012 88 1 0.000002979 -0.000001656 0.000001183 89 1 0.000003063 -0.000005553 -0.000001244 90 1 -0.000013106 -0.000006779 0.000009652 91 1 0.000005740 0.000006663 -0.000000426 92 1 0.000002739 -0.000001824 -0.000002637 93 1 -0.000000838 0.000005575 0.000001923 94 1 -0.000007339 0.000007402 0.000010941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081433 RMS 0.000016881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110092 RMS 0.000013246 Search for a local minimum. Step number 30 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -3.55D-07 DEPred=-3.28D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.90D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 ITU= -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- -2.41693 0.00000 0.00149 0.00623 0.00955 Eigenvalues --- 0.01382 0.01496 0.01614 0.01627 0.01640 Eigenvalues --- 0.01710 0.01747 0.01762 0.01763 0.01766 Eigenvalues --- 0.01801 0.01846 0.01870 0.01888 0.01895 Eigenvalues --- 0.01902 0.01912 0.01921 0.01924 0.01931 Eigenvalues --- 0.01935 0.01938 0.01949 0.01966 0.01968 Eigenvalues --- 0.01978 0.01987 0.01998 0.02058 0.02082 Eigenvalues --- 0.02100 0.02108 0.02121 0.02122 0.02124 Eigenvalues --- 0.02126 0.02127 0.02130 0.02135 0.02142 Eigenvalues --- 0.02152 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02158 0.02158 Eigenvalues --- 0.02161 0.02162 0.02163 0.02167 0.02168 Eigenvalues --- 0.02182 0.02185 0.02192 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02196 0.02198 0.02201 Eigenvalues --- 0.02204 0.02206 0.02207 0.02208 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02215 0.02216 Eigenvalues --- 0.02220 0.02227 0.02360 0.02398 0.02481 Eigenvalues --- 0.03031 0.03448 0.04078 0.05002 0.05013 Eigenvalues --- 0.05204 0.06193 0.08057 0.08487 0.15283 Eigenvalues --- 0.15884 0.15893 0.15949 0.15961 0.15966 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16015 0.16019 0.16028 0.16175 Eigenvalues --- 0.17003 0.19295 0.21670 0.21939 0.21983 Eigenvalues --- 0.21990 0.22000 0.22000 0.22001 0.22004 Eigenvalues --- 0.22195 0.22565 0.22597 0.22603 0.22612 Eigenvalues --- 0.22634 0.22646 0.22695 0.23102 0.23624 Eigenvalues --- 0.23907 0.24116 0.24486 0.24494 0.24500 Eigenvalues --- 0.24550 0.24641 0.24724 0.24918 0.24953 Eigenvalues --- 0.24966 0.24981 0.24991 0.24995 0.24999 Eigenvalues --- 0.25007 0.25018 0.25051 0.25146 0.25268 Eigenvalues --- 0.25556 0.26397 0.30827 0.31724 0.34375 Eigenvalues --- 0.35315 0.35564 0.35565 0.35571 0.35572 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35583 0.35584 0.35586 0.35588 0.35590 Eigenvalues --- 0.35591 0.35600 0.35604 0.35606 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35611 0.35651 Eigenvalues --- 0.35696 0.35704 0.35771 0.35817 0.35892 Eigenvalues --- 0.35972 0.36189 0.36382 0.36455 0.36533 Eigenvalues --- 0.36570 0.36596 0.37592 0.38077 0.39084 Eigenvalues --- 0.40158 0.40262 0.40504 0.40586 0.40878 Eigenvalues --- 0.40920 0.41329 0.41706 0.42124 0.42606 Eigenvalues --- 0.42704 0.42760 0.42806 0.42823 0.42881 Eigenvalues --- 0.42918 0.42987 0.43082 0.43165 0.43182 Eigenvalues --- 0.43545 0.43580 0.43730 0.43738 0.43933 Eigenvalues --- 0.44028 0.44198 0.44466 0.44587 0.44618 Eigenvalues --- 0.44652 0.44659 0.44687 0.44942 0.45122 Eigenvalues --- 0.45426 0.45626 0.46149 0.46214 0.46303 Eigenvalues --- 0.46307 0.46311 0.46330 0.46353 0.46519 Eigenvalues --- 0.46818 0.46909 0.46990 0.46999 0.47019 Eigenvalues --- 0.47036 0.47049 0.47096 0.47198 0.47378 Eigenvalues --- 0.47401 0.47427 0.47437 0.47467 0.47580 Eigenvalues --- 0.48121 0.48994 0.49811 1.22720 1.34635 Eigenvalues --- 2.92568 Eigenvalue 2 is 2.14D-08 Eigenvector: D4 D8 D2 D6 D7 1 -0.35168 0.31634 -0.27699 0.24170 0.22622 D3 D19 D16 D15 D41 1 -0.22457 -0.18836 0.18777 0.17058 -0.15694 Use linear search instead of GDIIS. RFO step: Lambda=-2.41692836D+00 EMin=-2.41692833D+00 I= 1 Eig= -2.42D+00 Dot1= -3.45D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.45D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.42D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10200486 RMS(Int)= 0.00091107 Iteration 2 RMS(Cart)= 0.00350846 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00001578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66735 0.00003 0.00000 0.01893 0.01893 2.68629 R2 2.66732 0.00005 0.00000 0.00387 0.00387 2.67119 R3 2.67149 -0.00000 0.00000 -0.00422 -0.00422 2.66727 R4 2.66105 -0.00004 0.00000 -0.01196 -0.01197 2.64908 R5 2.66537 -0.00001 0.00000 0.00171 0.00171 2.66708 R6 2.64035 0.00002 0.00000 0.00678 0.00677 2.64713 R7 2.70280 -0.00001 0.00000 -0.00366 -0.00366 2.69915 R8 2.64027 0.00000 0.00000 0.00045 0.00045 2.64072 R9 2.66672 0.00001 0.00000 0.00957 0.00957 2.67629 R10 2.66062 -0.00002 0.00000 -0.00898 -0.00897 2.65165 R11 2.70273 -0.00001 0.00000 -0.00462 -0.00462 2.69812 R12 2.66537 -0.00003 0.00000 -0.01184 -0.01184 2.65354 R13 2.65953 -0.00002 0.00000 -0.00430 -0.00430 2.65522 R14 2.65502 0.00005 0.00000 0.00438 0.00438 2.65940 R15 2.62966 -0.00001 0.00000 -0.00277 -0.00277 2.62689 R16 2.66719 -0.00000 0.00000 0.00249 0.00249 2.66968 R17 2.62658 -0.00001 0.00000 -0.00257 -0.00257 2.62401 R18 2.04534 -0.00001 0.00000 -0.00494 -0.00494 2.04039 R19 2.64844 -0.00001 0.00000 -0.00233 -0.00233 2.64612 R20 2.04783 -0.00000 0.00000 -0.00092 -0.00092 2.04691 R21 2.62344 -0.00001 0.00000 -0.00224 -0.00225 2.62120 R22 2.04741 -0.00000 0.00000 -0.00103 -0.00103 2.04638 R23 2.63863 -0.00000 0.00000 -0.00162 -0.00162 2.63701 R24 2.04805 -0.00000 0.00000 -0.00095 -0.00095 2.04710 R25 2.73406 -0.00000 0.00000 -0.00146 -0.00145 2.73260 R26 2.66730 0.00001 0.00000 -0.00098 -0.00098 2.66631 R27 2.63841 -0.00001 0.00000 -0.00239 -0.00239 2.63602 R28 2.62649 0.00003 0.00000 -0.00373 -0.00373 2.62276 R29 2.62686 0.00002 0.00000 0.00558 0.00558 2.63243 R30 2.04320 0.00000 0.00000 -0.00323 -0.00323 2.03998 R31 2.64839 -0.00002 0.00000 -0.00731 -0.00731 2.64108 R32 2.04779 -0.00000 0.00000 -0.00026 -0.00026 2.04753 R33 2.62416 0.00000 0.00000 0.00317 0.00317 2.62734 R34 2.04747 -0.00000 0.00000 -0.00141 -0.00141 2.04606 R35 2.04804 -0.00000 0.00000 -0.00145 -0.00145 2.04659 R36 2.17599 -0.00004 0.00000 -0.00804 -0.00804 2.16795 R37 2.64811 0.00000 0.00000 -0.00201 -0.00201 2.64610 R38 2.64810 0.00001 0.00000 -0.00064 -0.00064 2.64746 R39 2.62866 -0.00001 0.00000 -0.00287 -0.00287 2.62579 R40 2.66953 -0.00000 0.00000 -0.00013 -0.00013 2.66940 R41 2.62718 -0.00000 0.00000 0.00003 0.00003 2.62721 R42 2.04604 -0.00000 0.00000 -0.00051 -0.00051 2.04553 R43 2.64946 -0.00000 0.00000 -0.00139 -0.00139 2.64807 R44 2.04787 -0.00000 0.00000 -0.00109 -0.00109 2.04678 R45 2.62441 -0.00000 0.00000 -0.00133 -0.00133 2.62308 R46 2.04742 -0.00000 0.00000 -0.00104 -0.00104 2.04638 R47 2.63895 -0.00000 0.00000 -0.00126 -0.00126 2.63769 R48 2.04813 -0.00000 0.00000 -0.00094 -0.00094 2.04719 R49 2.73598 -0.00000 0.00000 -0.00116 -0.00116 2.73482 R50 2.66948 -0.00001 0.00000 -0.00263 -0.00263 2.66685 R51 2.63896 0.00000 0.00000 0.00043 0.00043 2.63938 R52 2.62868 0.00000 0.00000 -0.00043 -0.00043 2.62825 R53 2.62718 -0.00000 0.00000 -0.00087 -0.00087 2.62631 R54 2.04608 -0.00000 0.00000 -0.00179 -0.00179 2.04429 R55 2.64947 -0.00000 0.00000 -0.00160 -0.00160 2.64787 R56 2.04787 -0.00000 0.00000 -0.00081 -0.00081 2.04706 R57 2.62443 -0.00000 0.00000 -0.00069 -0.00069 2.62374 R58 2.04742 -0.00000 0.00000 -0.00104 -0.00104 2.04638 R59 2.04813 -0.00000 0.00000 -0.00090 -0.00090 2.04723 R60 2.17600 -0.00004 0.00000 -0.00828 -0.00828 2.16772 R61 2.65535 -0.00003 0.00000 -0.01212 -0.01212 2.64323 R62 2.65980 -0.00004 0.00000 -0.01056 -0.01057 2.64924 R63 2.62637 -0.00000 0.00000 -0.00469 -0.00469 2.62169 R64 2.66747 0.00000 0.00000 -0.00071 -0.00070 2.66678 R65 2.62692 0.00001 0.00000 0.00312 0.00312 2.63004 R66 2.04279 0.00002 0.00000 0.00475 0.00475 2.04754 R67 2.64827 -0.00001 0.00000 -0.00541 -0.00542 2.64285 R68 2.04780 -0.00000 0.00000 -0.00078 -0.00078 2.04702 R69 2.62411 0.00001 0.00000 0.00540 0.00540 2.62951 R70 2.04746 -0.00000 0.00000 -0.00113 -0.00113 2.04634 R71 2.63835 -0.00001 0.00000 -0.00208 -0.00208 2.63627 R72 2.04806 -0.00000 0.00000 -0.00163 -0.00163 2.04643 R73 2.73394 0.00001 0.00000 0.00063 0.00063 2.73457 R74 2.66686 0.00002 0.00000 0.00945 0.00945 2.67631 R75 2.63862 -0.00000 0.00000 -0.00142 -0.00142 2.63720 R76 2.62960 -0.00001 0.00000 -0.00096 -0.00096 2.62864 R77 2.62662 -0.00000 0.00000 -0.00015 -0.00015 2.62647 R78 2.04539 -0.00000 0.00000 -0.00279 -0.00279 2.04259 R79 2.64840 -0.00001 0.00000 -0.00268 -0.00268 2.64572 R80 2.04781 -0.00000 0.00000 -0.00055 -0.00055 2.04726 R81 2.62344 0.00000 0.00000 0.00010 0.00010 2.62355 R82 2.04741 -0.00000 0.00000 -0.00083 -0.00083 2.04658 R83 2.04805 -0.00000 0.00000 -0.00101 -0.00101 2.04704 R84 2.65796 0.00004 0.00000 0.01011 0.01011 2.66807 R85 2.65788 -0.00000 0.00000 -0.00222 -0.00221 2.65567 R86 2.62842 0.00002 0.00000 0.00373 0.00373 2.63215 R87 2.66746 -0.00001 0.00000 -0.00308 -0.00308 2.66438 R88 2.62628 -0.00000 0.00000 0.00025 0.00025 2.62653 R89 2.04274 -0.00001 0.00000 -0.00154 -0.00154 2.04120 R90 2.64828 -0.00002 0.00000 -0.00599 -0.00599 2.64229 R91 2.04792 -0.00000 0.00000 -0.00056 -0.00056 2.04736 R92 2.62306 -0.00001 0.00000 -0.00250 -0.00250 2.62057 R93 2.04754 -0.00000 0.00000 -0.00090 -0.00090 2.04664 R94 2.63873 -0.00000 0.00000 -0.00092 -0.00092 2.63781 R95 2.04818 -0.00000 0.00000 -0.00135 -0.00135 2.04683 R96 2.73157 -0.00000 0.00000 -0.00029 -0.00029 2.73128 R97 2.66770 0.00001 0.00000 0.00228 0.00228 2.66998 R98 2.63879 0.00001 0.00000 0.00208 0.00208 2.64087 R99 2.62821 -0.00003 0.00000 -0.01100 -0.01100 2.61720 R100 2.62628 0.00001 0.00000 0.00230 0.00231 2.62859 R101 2.04261 -0.00002 0.00000 -0.00683 -0.00683 2.03578 R102 2.64832 -0.00001 0.00000 -0.00319 -0.00319 2.64512 R103 2.04792 -0.00000 0.00000 -0.00033 -0.00033 2.04760 R104 2.62307 -0.00000 0.00000 -0.00068 -0.00068 2.62239 R105 2.04754 -0.00000 0.00000 -0.00113 -0.00113 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0.00000 -0.00059 -0.00059 3.14062 D243 3.13029 -0.00000 0.00000 -0.00071 -0.00071 3.12958 D244 -0.00380 -0.00000 0.00000 -0.00191 -0.00191 -0.00572 D245 0.00906 0.00000 0.00000 -0.00051 -0.00051 0.00855 D246 -3.12727 0.00000 0.00000 -0.00032 -0.00031 -3.12758 D247 -3.14005 -0.00000 0.00000 0.00069 0.00069 -3.13936 D248 0.00680 0.00000 0.00000 0.00089 0.00089 0.00769 D249 0.00514 0.00000 0.00000 0.00008 0.00009 0.00522 D250 -3.11715 0.00000 0.00000 -0.00301 -0.00300 -3.12015 D251 3.14148 -0.00000 0.00000 -0.00010 -0.00010 3.14138 D252 0.01920 -0.00000 0.00000 -0.00319 -0.00319 0.01601 D253 -0.00138 -0.00000 0.00000 -0.00256 -0.00255 -0.00393 D254 3.12444 0.00000 0.00000 -0.00194 -0.00194 3.12250 D255 3.12267 -0.00000 0.00000 0.00026 0.00026 3.12293 D256 -0.03469 0.00000 0.00000 0.00088 0.00087 -0.03382 D257 0.00166 0.00000 0.00000 -0.00096 -0.00097 0.00068 D258 3.10828 0.00000 0.00000 -0.00150 -0.00153 3.10675 D259 -3.12667 -0.00000 0.00000 -0.00144 -0.00145 -3.12812 D260 -0.02005 0.00000 0.00000 -0.00199 -0.00201 -0.02206 D261 -3.11966 -0.00001 0.00000 0.00050 0.00052 -3.11914 D262 0.01722 -0.00001 0.00000 -0.00134 -0.00132 0.01590 D263 0.00456 0.00000 0.00000 0.00117 0.00118 0.00574 D264 3.14144 -0.00000 0.00000 -0.00067 -0.00067 3.14078 D265 3.11984 0.00000 0.00000 0.00092 0.00092 3.12077 D266 -0.01221 0.00000 0.00000 0.00048 0.00047 -0.01174 D267 0.02124 -0.00000 0.00000 0.00146 0.00148 0.02272 D268 -3.11081 -0.00000 0.00000 0.00102 0.00103 -3.10978 D269 -0.00761 0.00000 0.00000 -0.00023 -0.00024 -0.00785 D270 3.13745 0.00000 0.00000 -0.00009 -0.00009 3.13736 D271 3.12455 0.00000 0.00000 0.00018 0.00018 3.12473 D272 -0.01357 0.00000 0.00000 0.00032 0.00032 -0.01325 D273 -0.00739 0.00000 0.00000 -0.00057 -0.00058 -0.00797 D274 3.14123 -0.00000 0.00000 -0.00018 -0.00018 3.14105 D275 3.13072 -0.00000 0.00000 -0.00072 -0.00073 3.12999 D276 -0.00385 -0.00000 0.00000 -0.00033 -0.00033 -0.00418 D277 0.00880 -0.00000 0.00000 0.00005 0.00005 0.00885 D278 -3.12807 0.00000 0.00000 0.00191 0.00192 -3.12615 D279 -3.13984 -0.00000 0.00000 -0.00034 -0.00035 -3.14019 D280 0.00647 0.00000 0.00000 0.00151 0.00152 0.00799 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.579146 0.001800 NO RMS Displacement 0.103638 0.001200 NO Predicted change in Energy=-1.891611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683286 0.078902 0.011356 2 6 0 -0.118114 1.238297 -0.173809 3 6 0 -1.515374 1.126101 -0.188339 4 6 0 -2.153305 -0.102299 0.026873 5 6 0 -1.363025 -1.234477 0.242241 6 6 0 0.038013 -1.162487 0.212980 7 7 0 0.773067 -2.337975 0.435866 8 6 0 0.795504 -3.476680 -0.386999 9 6 0 0.214172 -3.681405 -1.632989 10 6 0 0.415618 -4.909808 -2.248257 11 6 0 1.184348 -5.911304 -1.642616 12 6 0 1.766041 -5.700898 -0.401104 13 6 0 1.571743 -4.476756 0.239987 14 6 0 2.008793 -3.940142 1.509648 15 6 0 1.489969 -2.631934 1.610647 16 6 0 1.663564 -1.861785 2.752145 17 6 0 2.408236 -2.409966 3.794006 18 6 0 2.953801 -3.693347 3.701374 19 6 0 2.753377 -4.468127 2.564466 20 1 0 3.158723 -5.470342 2.499888 21 1 0 3.527646 -4.089164 4.529825 22 1 0 2.561785 -1.826735 4.694144 23 1 0 1.238379 -0.873265 2.838092 24 1 0 2.360687 -6.476719 0.065791 25 1 0 1.324815 -6.857453 -2.150294 26 1 0 -0.030338 -5.092745 -3.218273 27 1 0 -0.374807 -2.916562 -2.116658 28 6 0 -2.016641 -2.460534 0.571074 29 7 0 -2.552071 -3.433278 0.859556 30 7 0 -3.565997 -0.202354 0.026569 31 6 0 -4.423220 0.119658 1.085905 32 6 0 -4.112217 0.586850 2.357021 33 6 0 -5.169308 0.818492 3.229785 34 6 0 -6.496939 0.586882 2.845882 35 6 0 -6.796524 0.114065 1.575666 36 6 0 -5.753634 -0.125747 0.679480 37 6 0 -5.699322 -0.613045 -0.682134 38 6 0 -4.338250 -0.650061 -1.053208 39 6 0 -3.926387 -1.062393 -2.316027 40 6 0 -4.910982 -1.452692 -3.215877 41 6 0 -6.267799 -1.428768 -2.866859 42 6 0 -6.669263 -1.009550 -1.605589 43 1 0 -7.719699 -0.988628 -1.341418 44 1 0 -7.009844 -1.739101 -3.591933 45 1 0 -4.620239 -1.780027 -4.206719 46 1 0 -2.880927 -1.078760 -2.593550 47 1 0 -7.823764 -0.068181 1.283840 48 1 0 -7.296550 0.777394 3.550861 49 1 0 -4.958969 1.184043 4.227413 50 1 0 -3.088867 0.763443 2.662409 51 6 0 -2.309727 2.270856 -0.502437 52 7 0 -2.955568 3.179915 -0.771428 53 7 0 0.421137 2.524323 -0.391245 54 6 0 1.061441 2.929094 -1.567101 55 6 0 1.326152 2.180921 -2.705024 56 6 0 1.959579 2.823913 -3.764420 57 6 0 2.304529 4.176850 -3.683991 58 6 0 2.011296 4.924520 -2.547679 59 6 0 1.374859 4.301873 -1.473697 60 6 0 0.879415 4.758935 -0.193211 61 6 0 0.277049 3.644283 0.439594 62 6 0 -0.313015 3.747091 1.695055 63 6 0 -0.297026 4.989621 2.317628 64 6 0 0.296963 6.101882 1.709187 65 6 0 0.887167 5.993602 0.457240 66 1 0 1.345080 6.857127 -0.009728 67 1 0 0.294583 7.055581 2.222367 68 1 0 -0.752747 5.096288 3.294676 69 1 0 -0.769846 2.894630 2.177703 70 1 0 2.263691 5.976606 -2.501477 71 1 0 2.797502 4.649547 -4.524320 72 1 0 2.185998 2.267100 -4.665581 73 1 0 1.046291 1.135450 -2.756712 74 7 0 2.094506 0.101029 -0.002299 75 6 0 2.889323 -0.511490 -0.995525 76 6 0 2.501830 -1.196564 -2.144705 77 6 0 3.500089 -1.681430 -2.981486 78 6 0 4.853593 -1.483831 -2.691564 79 6 0 5.234411 -0.785305 -1.555737 80 6 0 4.249846 -0.290186 -0.699036 81 6 0 4.296829 0.479108 0.523649 82 6 0 2.961045 0.703496 0.925642 83 6 0 2.665744 1.383622 2.095408 84 6 0 3.726301 1.866880 2.854705 85 6 0 5.055537 1.669346 2.463062 86 6 0 5.349278 0.971095 1.300353 87 1 0 6.375779 0.802524 0.999209 88 1 0 5.857847 2.059209 3.077073 89 1 0 3.512552 2.404724 3.770728 90 1 0 1.648485 1.530374 2.418215 91 1 0 6.281733 -0.619283 -1.334966 92 1 0 5.607455 -1.875105 -3.363545 93 1 0 3.219076 -2.219680 -3.878765 94 1 0 1.460951 -1.343259 -2.393276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530623 0.0437344 0.0332765 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8730.9550588954 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8730.9368331844 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.24D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.77D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999502 -0.003614 -0.004796 -0.030964 Ang= -3.61 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160527675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 5494. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 4689 3343. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 6742. Iteration 1 A^-1*A deviation from orthogonality is 5.41D-15 for 4640 4588. Error on total polarization charges = 0.09885 SCF Done: E(RB3LYP) = -2482.49485957 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0042 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.44 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005068318 0.000171896 -0.003403235 2 6 -0.006281621 -0.002019870 -0.003117327 3 6 0.005547964 -0.005332613 -0.000707065 4 6 0.000969081 0.002024345 -0.000729207 5 6 0.004287383 0.002518107 0.000922658 6 6 0.000421115 0.003851777 0.001540514 7 7 -0.002157962 -0.003104311 -0.003784703 8 6 -0.000370840 -0.001753147 -0.000296178 9 6 0.000392135 -0.000241781 -0.000080592 10 6 0.000094040 -0.000481567 0.000491889 11 6 0.000003522 -0.000416756 0.000454147 12 6 -0.000381143 -0.000260711 -0.000705623 13 6 0.000829337 0.001510511 0.000494851 14 6 -0.000458345 -0.000734575 -0.000307968 15 6 0.000428053 -0.000565018 0.001576742 16 6 -0.001140158 -0.001274109 -0.002239146 17 6 0.001815590 0.002781759 0.001244579 18 6 -0.000353899 -0.002318880 0.001045780 19 6 -0.000211193 0.000584913 -0.001038387 20 1 -0.000223828 -0.000469746 -0.000196066 21 1 -0.000344806 -0.000407299 -0.000273583 22 1 -0.000027276 0.000056516 -0.000068692 23 1 0.000462878 0.000741215 -0.000297208 24 1 -0.000276427 -0.000139152 -0.000304199 25 1 -0.000004622 -0.000361213 0.000165267 26 1 0.000225407 0.000028047 0.000291529 27 1 0.001068051 0.001402095 0.000649210 28 6 -0.005086785 0.005647109 0.002069066 29 7 0.005124958 -0.008174874 -0.002551669 30 7 -0.004032029 0.000077762 0.002039698 31 6 -0.000674830 -0.000172179 0.000473008 32 6 0.000216117 0.000578466 -0.001130780 33 6 -0.000383477 0.000019141 -0.000139675 34 6 0.000129318 0.000107620 -0.000207323 35 6 0.000187162 -0.000092486 0.000168864 36 6 0.000195392 0.000095368 -0.000041523 37 6 0.000546079 -0.000210584 0.000318291 38 6 -0.000530362 0.000109428 0.000236352 39 6 0.000229572 0.000036077 -0.000032820 40 6 -0.000368254 -0.000063773 0.000025862 41 6 0.000324834 0.000062435 -0.000121918 42 6 0.000059514 0.000128269 -0.000310754 43 1 0.000319283 0.000035515 -0.000067102 44 1 0.000293824 -0.000102912 0.000220665 45 1 -0.000050790 -0.000095504 0.000283152 46 1 -0.000572767 -0.000015529 0.000107107 47 1 0.000340423 -0.000020631 0.000060104 48 1 0.000254886 0.000091843 -0.000288413 49 1 -0.000073307 0.000139384 -0.000374301 50 1 -0.000179283 0.000011991 0.000005012 51 6 -0.003180209 -0.007488291 -0.002582196 52 7 0.005466030 0.008128434 0.002820961 53 7 -0.003564737 -0.005143580 -0.000356238 54 6 -0.001402122 -0.000460609 0.001125635 55 6 -0.000840039 -0.000787783 0.001584490 56 6 0.001367164 -0.002155837 -0.001491054 57 6 -0.000491049 0.002810418 -0.000840197 58 6 -0.000386125 -0.000317820 0.001315317 59 6 0.000200868 -0.000992816 0.000408016 60 6 0.001350792 -0.001926530 -0.001292780 61 6 -0.001869470 0.003113528 -0.001647748 62 6 -0.000931819 -0.000188764 0.000121863 63 6 0.000096677 -0.000269044 -0.000277648 64 6 -0.000208104 0.000379667 0.000209606 65 6 -0.000088149 0.000310495 0.000339795 66 1 -0.000297543 0.000173630 0.000309530 67 1 -0.000004037 0.000274094 -0.000116306 68 1 0.000170180 -0.000102865 -0.000152628 69 1 0.000569565 -0.000954025 -0.000719422 70 1 -0.000227766 0.000553237 0.000125849 71 1 -0.000251083 0.000406774 0.000242644 72 1 0.000061758 -0.000251569 0.000130646 73 1 -0.001274008 0.001602458 0.002444843 74 7 -0.003482625 0.002266840 0.006965203 75 6 0.001477846 0.000700643 0.001756171 76 6 -0.000577768 0.001763408 -0.000893177 77 6 0.002214671 0.000094719 0.000417475 78 6 -0.001483251 -0.000098033 -0.000131414 79 6 -0.001022770 0.000506514 -0.000924865 80 6 0.000733484 0.000072725 -0.000682399 81 6 -0.000721821 0.000199053 -0.000101075 82 6 -0.000240229 0.000068839 0.002319994 83 6 -0.001518626 0.002806142 -0.002383390 84 6 0.001476397 0.000464263 -0.000355467 85 6 -0.000348368 -0.000098115 0.000012824 86 6 0.001937555 -0.000714067 0.000918128 87 1 -0.000548872 -0.000009521 0.000071011 88 1 -0.000320229 0.000113009 -0.000226397 89 1 -0.000099657 0.000085853 -0.000159313 90 1 0.002904550 0.001447354 -0.000664928 91 1 -0.000566745 -0.000057861 0.000032725 92 1 -0.000289937 -0.000074568 0.000181903 93 1 0.000196800 -0.000148370 0.000112363 94 1 0.000362591 -0.000084396 -0.000037239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008174874 RMS 0.001757140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019534489 RMS 0.001882278 Search for a local minimum. Step number 31 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 ITU= 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00033 0.00611 0.00728 0.01039 Eigenvalues --- 0.01543 0.01615 0.01630 0.01639 0.01717 Eigenvalues --- 0.01759 0.01760 0.01764 0.01782 0.01816 Eigenvalues --- 0.01840 0.01868 0.01887 0.01896 0.01900 Eigenvalues --- 0.01910 0.01916 0.01924 0.01927 0.01933 Eigenvalues --- 0.01937 0.01949 0.01957 0.01967 0.01970 Eigenvalues --- 0.01979 0.02016 0.02042 0.02080 0.02100 Eigenvalues --- 0.02104 0.02111 0.02122 0.02123 0.02125 Eigenvalues --- 0.02127 0.02129 0.02132 0.02140 0.02150 Eigenvalues --- 0.02153 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02168 0.02172 Eigenvalues --- 0.02184 0.02192 0.02194 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02205 Eigenvalues --- 0.02206 0.02207 0.02208 0.02211 0.02211 Eigenvalues --- 0.02213 0.02215 0.02215 0.02216 0.02220 Eigenvalues --- 0.02228 0.02313 0.02434 0.02480 0.02793 Eigenvalues --- 0.03260 0.03961 0.05001 0.05011 0.05202 Eigenvalues --- 0.06212 0.07494 0.08516 0.15095 0.15859 Eigenvalues --- 0.15870 0.15939 0.15963 0.15974 0.15990 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16009 0.16017 0.16034 0.16156 0.16779 Eigenvalues --- 0.18922 0.21858 0.21981 0.21985 0.21995 Eigenvalues --- 0.21998 0.22000 0.22001 0.22035 0.22425 Eigenvalues --- 0.22556 0.22593 0.22597 0.22603 0.22623 Eigenvalues --- 0.22680 0.22807 0.23186 0.23541 0.23904 Eigenvalues --- 0.24331 0.24375 0.24481 0.24496 0.24539 Eigenvalues --- 0.24595 0.24682 0.24731 0.24887 0.24952 Eigenvalues --- 0.24962 0.24979 0.24980 0.24996 0.25000 Eigenvalues --- 0.25012 0.25045 0.25073 0.25213 0.25626 Eigenvalues --- 0.26340 0.28830 0.31593 0.33585 0.35433 Eigenvalues --- 0.35564 0.35565 0.35571 0.35572 0.35579 Eigenvalues --- 0.35580 0.35581 0.35582 0.35583 0.35583 Eigenvalues --- 0.35584 0.35585 0.35586 0.35590 0.35591 Eigenvalues --- 0.35598 0.35604 0.35606 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35640 0.35696 Eigenvalues --- 0.35708 0.35717 0.35772 0.35843 0.35970 Eigenvalues --- 0.36134 0.36181 0.36403 0.36451 0.36566 Eigenvalues --- 0.36581 0.37538 0.38096 0.38444 0.39637 Eigenvalues --- 0.40213 0.40439 0.40566 0.40618 0.40888 Eigenvalues --- 0.41142 0.41439 0.41613 0.42256 0.42407 Eigenvalues --- 0.42698 0.42749 0.42803 0.42845 0.42884 Eigenvalues --- 0.42896 0.43067 0.43088 0.43200 0.43257 Eigenvalues --- 0.43587 0.43639 0.43730 0.43822 0.44080 Eigenvalues --- 0.44149 0.44250 0.44601 0.44627 0.44643 Eigenvalues --- 0.44655 0.44725 0.44883 0.44962 0.45472 Eigenvalues --- 0.45599 0.45803 0.46227 0.46280 0.46305 Eigenvalues --- 0.46311 0.46330 0.46346 0.46443 0.46704 Eigenvalues --- 0.46812 0.46959 0.46994 0.46997 0.47029 Eigenvalues --- 0.47038 0.47071 0.47129 0.47166 0.47396 Eigenvalues --- 0.47414 0.47437 0.47447 0.47544 0.47592 Eigenvalues --- 0.48352 0.48634 0.51476 0.96879 1.34369 Eigenvalues --- 1.34641 RFO step: Lambda=-4.45988256D-05 EMin= 1.31916586D-06 Quartic linear search produced a step of -0.99418. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.13233743 RMS(Int)= 0.00149970 Iteration 2 RMS(Cart)= 0.00603192 RMS(Int)= 0.00007811 Iteration 3 RMS(Cart)= 0.00001146 RMS(Int)= 0.00007807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68629 -0.01158 -0.01882 0.00119 -0.01763 2.66865 R2 2.67119 0.00316 -0.00385 -0.00063 -0.00450 2.66670 R3 2.66727 -0.00050 0.00420 -0.00046 0.00373 2.67101 R4 2.64908 0.00561 0.01190 0.00185 0.01376 2.66284 R5 2.66708 0.00029 -0.00170 -0.00067 -0.00237 2.66471 R6 2.64713 -0.00338 -0.00673 0.00068 -0.00604 2.64108 R7 2.69915 0.00174 0.00364 0.00025 0.00388 2.70303 R8 2.64072 -0.00008 -0.00044 -0.00061 -0.00105 2.63967 R9 2.67629 -0.00376 -0.00951 -0.00001 -0.00953 2.66676 R10 2.65165 0.00379 0.00892 -0.00136 0.00754 2.65919 R11 2.69812 0.00222 0.00459 -0.00041 0.00418 2.70230 R12 2.65354 0.00555 0.01177 -0.00093 0.01084 2.66437 R13 2.65522 0.00130 0.00428 -0.00104 0.00327 2.65850 R14 2.65940 0.00030 -0.00435 -0.00129 -0.00562 2.65378 R15 2.62689 0.00131 0.00275 0.00024 0.00300 2.62989 R16 2.66968 -0.00071 -0.00247 0.00087 -0.00160 2.66807 R17 2.62401 0.00114 0.00256 -0.00022 0.00234 2.62635 R18 2.04039 0.00186 0.00491 -0.00034 0.00458 2.04497 R19 2.64612 0.00094 0.00231 0.00022 0.00253 2.64864 R20 2.04691 0.00035 0.00091 0.00007 0.00098 2.04789 R21 2.62120 0.00119 0.00223 -0.00014 0.00208 2.62328 R22 2.04638 0.00039 0.00103 0.00004 0.00107 2.04745 R23 2.63701 0.00052 0.00161 0.00013 0.00174 2.63875 R24 2.04710 0.00038 0.00094 0.00002 0.00096 2.04806 R25 2.73260 0.00034 0.00145 0.00038 0.00179 2.73439 R26 2.66631 0.00090 0.00098 -0.00056 0.00041 2.66672 R27 2.63602 0.00062 0.00238 0.00035 0.00273 2.63875 R28 2.62276 0.00121 0.00371 0.00110 0.00481 2.62757 R29 2.63243 -0.00158 -0.00554 -0.00039 -0.00593 2.62650 R30 2.03998 0.00087 0.00321 0.00157 0.00478 2.04475 R31 2.64108 0.00233 0.00727 0.00067 0.00794 2.64902 R32 2.04753 0.00010 0.00025 0.00000 0.00026 2.04779 R33 2.62734 -0.00101 -0.00316 -0.00008 -0.00324 2.62410 R34 2.04606 0.00054 0.00140 0.00005 0.00145 2.04751 R35 2.04659 0.00051 0.00144 -0.00002 0.00142 2.04801 R36 2.16795 0.00998 0.00800 -0.00023 0.00777 2.17572 R37 2.64610 0.00074 0.00200 0.00033 0.00234 2.64843 R38 2.64746 0.00035 0.00064 0.00005 0.00070 2.64817 R39 2.62579 0.00149 0.00285 -0.00023 0.00262 2.62841 R40 2.66940 0.00043 0.00012 0.00013 0.00025 2.66965 R41 2.62721 0.00021 -0.00003 -0.00002 -0.00005 2.62716 R42 2.04553 0.00017 0.00051 -0.00015 0.00036 2.04589 R43 2.64807 0.00052 0.00138 -0.00005 0.00134 2.64940 R44 2.04678 0.00040 0.00108 0.00002 0.00110 2.04788 R45 2.62308 0.00076 0.00132 -0.00006 0.00126 2.62434 R46 2.04638 0.00039 0.00104 0.00002 0.00106 2.04744 R47 2.63769 0.00066 0.00125 -0.00007 0.00118 2.63888 R48 2.04719 0.00035 0.00093 0.00002 0.00095 2.04815 R49 2.73482 0.00056 0.00115 -0.00009 0.00105 2.73587 R50 2.66685 0.00098 0.00262 -0.00025 0.00236 2.66921 R51 2.63938 0.00006 -0.00042 -0.00001 -0.00043 2.63895 R52 2.62825 0.00025 0.00042 0.00010 0.00052 2.62878 R53 2.62631 0.00040 0.00087 -0.00004 0.00082 2.62713 R54 2.04429 0.00058 0.00178 0.00015 0.00193 2.04622 R55 2.64787 0.00080 0.00159 0.00004 0.00163 2.64950 R56 2.04706 0.00031 0.00081 0.00003 0.00084 2.04790 R57 2.62374 0.00031 0.00068 0.00005 0.00073 2.62447 R58 2.04638 0.00038 0.00104 0.00003 0.00106 2.04744 R59 2.04723 0.00033 0.00090 0.00002 0.00092 2.04815 R60 2.16772 0.01019 0.00823 -0.00020 0.00803 2.17575 R61 2.64323 0.00612 0.01205 0.00048 0.01254 2.65577 R62 2.64924 0.00195 0.01050 0.00142 0.01194 2.66118 R63 2.62169 0.00320 0.00466 -0.00023 0.00443 2.62612 R64 2.66678 0.00147 0.00069 0.00072 0.00142 2.66819 R65 2.63004 -0.00092 -0.00310 0.00019 -0.00292 2.62713 R66 2.04754 -0.00184 -0.00472 -0.00147 -0.00619 2.04135 R67 2.64285 0.00175 0.00539 -0.00032 0.00507 2.64792 R68 2.04702 0.00023 0.00078 0.00011 0.00089 2.04791 R69 2.62951 -0.00218 -0.00536 -0.00027 -0.00564 2.62387 R70 2.04634 0.00047 0.00112 -0.00003 0.00109 2.04742 R71 2.63627 0.00090 0.00207 -0.00018 0.00189 2.63817 R72 2.04643 0.00059 0.00162 0.00009 0.00171 2.04814 R73 2.73457 0.00018 -0.00062 -0.00037 -0.00101 2.73356 R74 2.67631 -0.00242 -0.00939 -0.00166 -0.01107 2.66524 R75 2.63720 0.00032 0.00141 0.00006 0.00147 2.63867 R76 2.62864 0.00033 0.00095 -0.00020 0.00076 2.62940 R77 2.62647 0.00024 0.00015 0.00027 0.00043 2.62690 R78 2.04259 0.00131 0.00278 0.00014 0.00292 2.04552 R79 2.64572 0.00075 0.00267 -0.00010 0.00257 2.64828 R80 2.04726 0.00019 0.00055 -0.00002 0.00052 2.04779 R81 2.62355 0.00026 -0.00010 -0.00004 -0.00014 2.62340 R82 2.04658 0.00030 0.00082 0.00002 0.00084 2.04742 R83 2.04704 0.00041 0.00101 0.00001 0.00102 2.04806 R84 2.66807 -0.00205 -0.01005 -0.00046 -0.01051 2.65756 R85 2.65567 -0.00038 0.00220 -0.00110 0.00110 2.65677 R86 2.63215 -0.00186 -0.00371 0.00130 -0.00240 2.62974 R87 2.66438 0.00120 0.00306 -0.00084 0.00222 2.66660 R88 2.62653 -0.00005 -0.00025 -0.00005 -0.00030 2.62623 R89 2.04120 0.00035 0.00153 0.00065 0.00218 2.04338 R90 2.64229 0.00260 0.00595 0.00000 0.00595 2.64824 R91 2.04736 0.00022 0.00055 -0.00002 0.00053 2.04789 R92 2.62057 0.00096 0.00248 0.00001 0.00249 2.62306 R93 2.04664 0.00034 0.00090 0.00005 0.00095 2.04758 R94 2.63781 0.00043 0.00092 -0.00012 0.00080 2.63860 R95 2.04683 0.00054 0.00134 0.00008 0.00142 2.04825 R96 2.73128 0.00061 0.00029 0.00031 0.00059 2.73187 R97 2.66998 -0.00136 -0.00227 0.00129 -0.00097 2.66901 R98 2.64087 -0.00114 -0.00207 0.00036 -0.00171 2.63916 R99 2.61720 0.00480 0.01094 -0.00094 0.01000 2.62720 R100 2.62859 -0.00066 -0.00229 -0.00001 -0.00231 2.62628 R101 2.03578 0.00320 0.00679 -0.00051 0.00629 2.04207 R102 2.64512 0.00112 0.00318 0.00042 0.00359 2.64872 R103 2.04760 0.00016 0.00032 0.00004 0.00036 2.04796 R104 2.62239 0.00127 0.00068 -0.00004 0.00064 2.62302 R105 2.04641 0.00041 0.00112 0.00003 0.00116 2.04757 R106 2.04650 0.00053 0.00166 0.00004 0.00170 2.04821 A1 2.06860 0.00230 0.01138 0.00009 0.01142 2.08002 A2 2.15271 -0.01953 -0.05045 0.00486 -0.04558 2.10712 A3 2.06186 0.01723 0.03908 -0.00503 0.03405 2.09591 A4 2.09208 0.00119 -0.00193 -0.00280 -0.00486 2.08722 A5 2.15058 -0.01179 -0.02474 0.00856 -0.01631 2.13426 A6 2.03999 0.01064 0.02683 -0.00501 0.02170 2.06169 A7 2.12059 -0.00104 -0.00424 0.00125 -0.00299 2.11760 A8 2.08571 0.00303 0.00796 -0.00047 0.00749 2.09320 A9 2.07527 -0.00199 -0.00365 -0.00099 -0.00464 2.07063 A10 2.06760 0.00061 0.00428 0.00040 0.00467 2.07227 A11 2.11319 -0.00203 -0.00732 0.00123 -0.00609 2.10710 A12 2.10240 0.00141 0.00304 -0.00163 0.00141 2.10381 A13 2.11751 -0.00034 -0.00154 -0.00167 -0.00325 2.11427 A14 2.06273 0.00197 0.00921 0.00237 0.01161 2.07434 A15 2.10127 -0.00163 -0.00752 -0.00074 -0.00825 2.09302 A16 2.09882 -0.00271 -0.00801 0.00252 -0.00557 2.09325 A17 2.11631 0.00602 0.00781 -0.00518 0.00262 2.11893 A18 2.06736 -0.00330 0.00036 0.00200 0.00237 2.06974 A19 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-0.00532 -0.03914 D257 0.00068 0.00074 0.00097 0.00315 0.00411 0.00479 D258 3.10675 0.00109 0.00152 0.00776 0.00924 3.11599 D259 -3.12812 0.00036 0.00144 -0.00001 0.00143 -3.12669 D260 -0.02206 0.00072 0.00199 0.00459 0.00656 -0.01550 D261 -3.11914 -0.00078 -0.00052 -0.00702 -0.00751 -3.12665 D262 0.01590 -0.00050 0.00131 -0.00337 -0.00203 0.01386 D263 0.00574 -0.00031 -0.00117 -0.00287 -0.00403 0.00171 D264 3.14078 -0.00003 0.00066 0.00078 0.00144 -3.14096 D265 3.12077 -0.00015 -0.00092 0.00253 0.00163 3.12239 D266 -0.01174 -0.00027 -0.00047 0.00279 0.00232 -0.00942 D267 0.02272 -0.00059 -0.00147 -0.00306 -0.00451 0.01821 D268 -3.10978 -0.00071 -0.00103 -0.00280 -0.00382 -3.11360 D269 -0.00785 0.00010 0.00023 -0.00009 0.00014 -0.00771 D270 3.13736 0.00010 0.00009 -0.00027 -0.00018 3.13717 D271 3.12473 0.00023 -0.00018 -0.00035 -0.00052 3.12421 D272 -0.01325 0.00023 -0.00032 -0.00053 -0.00085 -0.01409 D273 -0.00797 0.00031 0.00058 0.00172 0.00229 -0.00568 D274 3.14105 -0.00000 0.00018 0.00083 0.00102 -3.14112 D275 3.12999 0.00031 0.00073 0.00190 0.00262 3.13261 D276 -0.00418 0.00000 0.00033 0.00102 0.00135 -0.00283 D277 0.00885 -0.00018 -0.00005 -0.00020 -0.00025 0.00861 D278 -3.12615 -0.00046 -0.00191 -0.00387 -0.00575 -3.13191 D279 -3.14019 0.00013 0.00035 0.00069 0.00103 -3.13916 D280 0.00799 -0.00015 -0.00151 -0.00298 -0.00448 0.00351 Item Value Threshold Converged? Maximum Force 0.019534 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.618022 0.001800 NO RMS Displacement 0.136037 0.001200 NO Predicted change in Energy=-1.731629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656549 -0.013716 -0.028306 2 6 0 -0.040421 1.196784 -0.236164 3 6 0 -1.449109 1.191544 -0.270393 4 6 0 -2.177270 0.021065 -0.040067 5 6 0 -1.481857 -1.162447 0.218587 6 6 0 -0.075125 -1.196786 0.209086 7 7 0 0.572013 -2.414067 0.504601 8 6 0 0.550001 -3.587596 -0.270949 9 6 0 -0.031974 -3.820309 -1.513495 10 6 0 0.110792 -5.087443 -2.066252 11 6 0 0.820514 -6.097771 -1.402914 12 6 0 1.401090 -5.857857 -0.165004 13 6 0 1.265050 -4.594319 0.413617 14 6 0 1.713457 -4.024329 1.665728 15 6 0 1.261953 -2.687698 1.696752 16 6 0 1.456639 -1.871304 2.805331 17 6 0 2.152920 -2.404849 3.883430 18 6 0 2.632849 -3.721749 3.861352 19 6 0 2.411255 -4.538577 2.760474 20 1 0 2.765753 -5.562699 2.753897 21 1 0 3.173367 -4.107190 4.717648 22 1 0 2.324476 -1.789021 4.758420 23 1 0 1.078805 -0.857734 2.832155 24 1 0 1.951732 -6.638333 0.347098 25 1 0 0.914624 -7.074342 -1.862635 26 1 0 -0.338287 -5.294674 -3.030506 27 1 0 -0.576303 -3.046749 -2.039196 28 6 0 -2.221623 -2.334821 0.569548 29 7 0 -2.824635 -3.268008 0.871420 30 7 0 -3.588241 0.033645 -0.061480 31 6 0 -4.420230 0.454391 0.984916 32 6 0 -4.076633 0.939193 2.242489 33 6 0 -5.113313 1.280696 3.103545 34 6 0 -6.455040 1.137375 2.722967 35 6 0 -6.788401 0.643026 1.468735 36 6 0 -5.765489 0.293105 0.584861 37 6 0 -5.747255 -0.250038 -0.757031 38 6 0 -4.391699 -0.401073 -1.124144 39 6 0 -4.013218 -0.894272 -2.368587 40 6 0 -5.025887 -1.250926 -3.251763 41 6 0 -6.377603 -1.114507 -2.905344 42 6 0 -6.745519 -0.614092 -1.663162 43 1 0 -7.791554 -0.506368 -1.400678 44 1 0 -7.142017 -1.402269 -3.617208 45 1 0 -4.761989 -1.640906 -4.227819 46 1 0 -2.971031 -0.999477 -2.642924 47 1 0 -7.826819 0.527513 1.180573 48 1 0 -7.238881 1.413166 3.418249 49 1 0 -4.876200 1.663335 4.089322 50 1 0 -3.042688 1.047577 2.544666 51 6 0 -2.158897 2.382317 -0.622891 52 7 0 -2.737929 3.327617 -0.933947 53 7 0 0.624390 2.426789 -0.419207 54 6 0 1.378720 2.824677 -1.536229 55 6 0 1.668501 2.127633 -2.703010 56 6 0 2.415590 2.778791 -3.677971 57 6 0 2.857185 4.096720 -3.500586 58 6 0 2.544939 4.795607 -2.342155 59 6 0 1.793702 4.161485 -1.350938 60 6 0 1.258319 4.603062 -0.081749 61 6 0 0.531080 3.522874 0.460008 62 6 0 -0.119395 3.620618 1.686127 63 6 0 -0.038228 4.830853 2.365173 64 6 0 0.678305 5.915286 1.841206 65 6 0 1.330823 5.807708 0.620602 66 1 0 1.888846 6.644505 0.216907 67 1 0 0.721152 6.844929 2.395991 68 1 0 -0.541627 4.933965 3.319237 69 1 0 -0.669768 2.789351 2.107746 70 1 0 2.869655 5.821333 -2.211290 71 1 0 3.437859 4.575594 -4.279922 72 1 0 2.655435 2.252935 -4.594685 73 1 0 1.327675 1.114325 -2.857777 74 7 0 2.068624 -0.051686 -0.077357 75 6 0 2.824125 -0.706817 -1.066170 76 6 0 2.395533 -1.398004 -2.195382 77 6 0 3.364931 -1.930727 -3.036722 78 6 0 4.731130 -1.771698 -2.768202 79 6 0 5.152587 -1.061983 -1.652224 80 6 0 4.195644 -0.518974 -0.792558 81 6 0 4.283466 0.287789 0.403815 82 6 0 2.961501 0.562651 0.818146 83 6 0 2.700587 1.299950 1.967546 84 6 0 3.785197 1.781329 2.690979 85 6 0 5.103212 1.528133 2.286845 86 6 0 5.359232 0.777892 1.147435 87 1 0 6.377877 0.573657 0.838550 88 1 0 5.926801 1.917491 2.873472 89 1 0 3.603542 2.361927 3.587855 90 1 0 1.690280 1.489913 2.300602 91 1 0 6.209141 -0.925450 -1.452563 92 1 0 5.462210 -2.198993 -3.444209 93 1 0 3.053926 -2.477953 -3.918888 94 1 0 1.345334 -1.516614 -2.423947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533782 0.0437101 0.0332115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8735.2248260734 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8735.2067671358 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003008 0.001429 0.002213 Ang= 0.46 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999410 0.006275 0.006199 0.033197 Ang= 3.94 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160001427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 5387 2843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 5178 378. Error on total polarization charges = 0.09913 SCF Done: E(RB3LYP) = -2482.49713366 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.33 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482116 0.001221827 0.000912676 2 6 0.000433521 -0.000544060 -0.000481195 3 6 -0.000038071 -0.000293703 0.000107879 4 6 0.000130233 0.000015132 0.000113440 5 6 -0.000369685 -0.000313689 0.000021717 6 6 0.000208220 0.000115847 0.000499633 7 7 -0.000859374 0.000189751 0.000543967 8 6 0.000459195 0.000026447 -0.000283822 9 6 -0.000230525 0.000166902 -0.000193401 10 6 0.000136852 0.000003967 -0.000031440 11 6 -0.000012438 -0.000033345 0.000055967 12 6 -0.000089546 0.000172283 0.000003238 13 6 0.000058393 -0.000148312 -0.000021777 14 6 0.000050295 0.000061216 -0.000042766 15 6 0.000308632 -0.000092760 -0.000431981 16 6 0.000132561 0.000030563 0.000231687 17 6 -0.000136177 -0.000118757 -0.000060353 18 6 -0.000021403 0.000085670 0.000020704 19 6 -0.000117546 -0.000063294 0.000127181 20 1 0.000019519 -0.000008199 0.000016580 21 1 0.000045180 0.000005661 -0.000021681 22 1 0.000054100 0.000026177 0.000017124 23 1 -0.000347007 -0.000716638 -0.000735448 24 1 0.000093068 -0.000067206 0.000006904 25 1 -0.000017934 0.000006819 0.000006270 26 1 -0.000080875 -0.000002424 0.000021417 27 1 0.000262777 0.000111283 -0.000093248 28 6 -0.000123055 0.000273804 0.000043021 29 7 0.000181010 -0.000259168 -0.000127134 30 7 0.000068729 0.000012222 -0.000047919 31 6 0.000078752 -0.000122180 0.000018196 32 6 -0.000002405 0.000144014 0.000062166 33 6 0.000015630 -0.000026066 -0.000021501 34 6 -0.000012736 0.000015082 -0.000020673 35 6 0.000028969 -0.000047833 -0.000024754 36 6 -0.000012762 0.000084196 0.000054351 37 6 0.000013789 -0.000093665 -0.000053842 38 6 -0.000042468 0.000128318 0.000118955 39 6 -0.000009679 -0.000089436 -0.000035150 40 6 -0.000009408 0.000029409 0.000040306 41 6 0.000026074 0.000011052 -0.000013376 42 6 -0.000014275 0.000069460 0.000059594 43 1 -0.000008503 -0.000007038 -0.000001328 44 1 -0.000011318 0.000021798 0.000004796 45 1 -0.000003455 0.000008919 -0.000011220 46 1 0.000011032 0.000034795 0.000009022 47 1 -0.000012928 -0.000000106 0.000004379 48 1 -0.000007239 -0.000012126 -0.000000213 49 1 0.000004929 -0.000000350 0.000008640 50 1 -0.000051510 0.000038638 -0.000018681 51 6 -0.000341917 -0.000259729 -0.000187291 52 7 0.000203247 0.000261527 0.000016406 53 7 -0.000600066 -0.000114780 -0.000451949 54 6 0.000203889 0.000106880 0.000243938 55 6 -0.000138155 -0.000248265 0.000411747 56 6 -0.000075986 0.000064670 0.000054078 57 6 0.000081179 -0.000088989 -0.000094336 58 6 -0.000021116 -0.000123407 0.000003672 59 6 -0.000011344 0.000331612 -0.000134842 60 6 -0.000025959 0.000136423 0.000156632 61 6 0.000162051 -0.000076610 0.000154539 62 6 -0.000182374 -0.000334130 -0.000246701 63 6 0.000060802 0.000033213 0.000029912 64 6 0.000047398 0.000040046 -0.000026690 65 6 -0.000134425 -0.000172125 -0.000045866 66 1 0.000073007 0.000042133 -0.000020012 67 1 -0.000057860 -0.000017232 -0.000017691 68 1 -0.000076703 -0.000008045 -0.000030379 69 1 0.000105493 0.000214018 0.000077983 70 1 0.000012651 -0.000024662 0.000050932 71 1 -0.000014346 0.000004483 -0.000007710 72 1 -0.000060202 0.000047523 -0.000020535 73 1 0.000522102 -0.000570005 0.000010643 74 7 0.000262828 0.000635094 -0.000333279 75 6 0.000218083 -0.000132831 0.000365798 76 6 -0.000051404 0.000155181 -0.000259323 77 6 -0.000025897 -0.000025539 -0.000068852 78 6 -0.000033087 0.000067103 0.000086539 79 6 -0.000331120 -0.000108805 -0.000016252 80 6 -0.000029063 0.000265546 0.000238695 81 6 -0.000033430 -0.000240760 -0.000239833 82 6 -0.000329782 -0.000325501 0.000352355 83 6 0.000188259 0.000094865 -0.000379408 84 6 -0.000125379 0.000023121 -0.000000123 85 6 0.000093732 -0.000000493 -0.000068087 86 6 0.000309966 0.000117113 0.000118256 87 1 0.000048313 -0.000095350 -0.000019866 88 1 0.000016945 0.000021432 0.000004284 89 1 0.000014453 -0.000037452 -0.000009262 90 1 0.000304852 0.000321312 0.000105938 91 1 0.000014955 0.000078036 -0.000000859 92 1 -0.000002527 -0.000036639 -0.000050261 93 1 0.000011579 0.000048735 0.000024773 94 1 0.000049338 -0.000119613 -0.000134618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221827 RMS 0.000209049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003409822 RMS 0.000373195 Search for a local minimum. Step number 32 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 30 DE= 2.70D-04 DEPred=-1.73D-04 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.04D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 ITU= 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95870. Iteration 1 RMS(Cart)= 0.13359507 RMS(Int)= 0.00108727 Iteration 2 RMS(Cart)= 0.00390997 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66865 -0.00137 -0.00124 0.00000 -0.00124 2.66741 R2 2.66670 0.00054 0.00060 0.00000 0.00060 2.66729 R3 2.67101 -0.00060 0.00047 0.00000 0.00047 2.67147 R4 2.66284 -0.00051 -0.00172 0.00000 -0.00172 2.66112 R5 2.66471 -0.00059 0.00064 0.00000 0.00064 2.66534 R6 2.64108 -0.00035 -0.00070 0.00000 -0.00070 2.64038 R7 2.70303 -0.00011 -0.00022 0.00000 -0.00022 2.70281 R8 2.63967 0.00032 0.00058 0.00000 0.00058 2.64025 R9 2.66676 0.00005 -0.00004 0.00000 -0.00004 2.66672 R10 2.65919 0.00020 0.00137 0.00000 0.00137 2.66056 R11 2.70230 0.00004 0.00041 0.00000 0.00041 2.70272 R12 2.66437 0.00063 0.00096 0.00000 0.00096 2.66533 R13 2.65850 -0.00052 0.00099 0.00000 0.00099 2.65948 R14 2.65378 0.00140 0.00119 0.00000 0.00118 2.65496 R15 2.62989 -0.00027 -0.00023 0.00000 -0.00023 2.62967 R16 2.66807 -0.00046 -0.00085 0.00000 -0.00085 2.66723 R17 2.62635 -0.00002 0.00022 0.00000 0.00022 2.62657 R18 2.04497 0.00017 0.00035 0.00000 0.00035 2.04532 R19 2.64864 -0.00003 -0.00019 0.00000 -0.00019 2.64845 R20 2.04789 -0.00002 -0.00006 0.00000 -0.00006 2.04783 R21 2.62328 0.00003 0.00015 0.00000 0.00015 2.62344 R22 2.04745 -0.00000 -0.00003 0.00000 -0.00003 2.04741 R23 2.63875 -0.00003 -0.00011 0.00000 -0.00011 2.63864 R24 2.04806 -0.00000 -0.00002 0.00000 -0.00002 2.04805 R25 2.73439 -0.00028 -0.00032 0.00000 -0.00032 2.73407 R26 2.66672 0.00059 0.00055 0.00000 0.00055 2.66727 R27 2.63875 -0.00006 -0.00033 0.00000 -0.00033 2.63843 R28 2.62757 0.00033 -0.00104 0.00000 -0.00104 2.62653 R29 2.62650 0.00009 0.00034 0.00000 0.00034 2.62684 R30 2.04475 -0.00078 -0.00148 0.00000 -0.00148 2.04327 R31 2.64902 -0.00032 -0.00060 0.00000 -0.00060 2.64842 R32 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R33 2.62410 -0.00026 0.00006 0.00000 0.00006 2.62416 R34 2.04751 -0.00001 -0.00004 0.00000 -0.00004 2.04747 R35 2.04801 -0.00000 0.00003 0.00000 0.00003 2.04804 R36 2.17572 0.00034 0.00026 0.00000 0.00026 2.17598 R37 2.64843 -0.00002 -0.00031 0.00000 -0.00031 2.64812 R38 2.64817 0.00000 -0.00006 0.00000 -0.00006 2.64811 R39 2.62841 0.00003 0.00024 0.00000 0.00024 2.62865 R40 2.66965 0.00002 -0.00012 0.00000 -0.00012 2.66954 R41 2.62716 0.00001 0.00002 0.00000 0.00002 2.62718 R42 2.04589 0.00006 0.00015 0.00000 0.00015 2.04603 R43 2.64940 -0.00000 0.00005 0.00000 0.00005 2.64945 R44 2.04788 -0.00001 -0.00001 0.00000 -0.00001 2.04787 R45 2.62434 0.00002 0.00007 0.00000 0.00007 2.62441 R46 2.04744 -0.00001 -0.00002 0.00000 -0.00002 2.04742 R47 2.63888 0.00001 0.00007 0.00000 0.00007 2.63895 R48 2.04815 -0.00001 -0.00002 0.00000 -0.00002 2.04813 R49 2.73587 0.00002 0.00010 0.00000 0.00010 2.73597 R50 2.66921 -0.00002 0.00026 0.00000 0.00026 2.66947 R51 2.63895 0.00001 0.00000 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0.00670 0.00000 0.00670 -3.11995 D262 0.01386 -0.00011 0.00322 0.00000 0.00322 0.01708 D263 0.00171 -0.00001 0.00274 0.00000 0.00274 0.00445 D264 -3.14096 -0.00004 -0.00075 0.00000 -0.00075 3.14148 D265 3.12239 -0.00002 -0.00244 0.00000 -0.00244 3.11995 D266 -0.00942 -0.00013 -0.00267 0.00000 -0.00267 -0.01210 D267 0.01821 -0.00009 0.00290 0.00000 0.00290 0.02112 D268 -3.11360 -0.00020 0.00267 0.00000 0.00267 -3.11093 D269 -0.00771 0.00003 0.00009 0.00000 0.00009 -0.00762 D270 3.13717 0.00001 0.00027 0.00000 0.00026 3.13744 D271 3.12421 0.00014 0.00033 0.00000 0.00033 3.12453 D272 -0.01409 0.00012 0.00050 0.00000 0.00050 -0.01359 D273 -0.00568 0.00004 -0.00164 0.00000 -0.00164 -0.00732 D274 -3.14112 -0.00001 -0.00080 0.00000 -0.00080 3.14127 D275 3.13261 0.00006 -0.00181 0.00000 -0.00181 3.13079 D276 -0.00283 0.00001 -0.00098 0.00000 -0.00098 -0.00381 D277 0.00861 -0.00005 0.00019 0.00000 0.00019 0.00879 D278 -3.13191 -0.00002 0.00368 0.00000 0.00368 -3.12823 D279 -3.13916 0.00001 -0.00066 0.00000 -0.00066 -3.13982 D280 0.00351 0.00003 0.00283 0.00000 0.00284 0.00635 Item Value Threshold Converged? Maximum Force 0.003410 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.523738 0.001800 NO RMS Displacement 0.135817 0.001200 NO Predicted change in Energy=-1.057733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662135 -0.002390 -0.004011 2 6 0 -0.049221 1.198676 -0.213380 3 6 0 -1.457110 1.181768 -0.237895 4 6 0 -2.172226 0.004142 -0.005388 5 6 0 -1.463053 -1.176082 0.231673 6 6 0 -0.055487 -1.198745 0.210470 7 7 0 0.601050 -2.423936 0.449611 8 6 0 0.543012 -3.564603 -0.372648 9 6 0 -0.057007 -3.731014 -1.617125 10 6 0 0.055742 -4.974608 -2.227568 11 6 0 0.754298 -6.025987 -1.618615 12 6 0 1.353934 -5.851688 -0.378724 13 6 0 1.247995 -4.612912 0.256794 14 6 0 1.725706 -4.104959 1.524482 15 6 0 1.300267 -2.762551 1.620213 16 6 0 1.531127 -1.999814 2.758968 17 6 0 2.235613 -2.592171 3.800645 18 6 0 2.689775 -3.915162 3.713537 19 6 0 2.433325 -4.678845 2.582448 20 1 0 2.768017 -5.708017 2.524510 21 1 0 3.237003 -4.347557 4.542692 22 1 0 2.433148 -2.017425 4.697821 23 1 0 1.175364 -0.981712 2.836456 24 1 0 1.895149 -6.664384 0.091586 25 1 0 0.825244 -6.982561 -2.122389 26 1 0 -0.406902 -5.130116 -3.195094 27 1 0 -0.593768 -2.925615 -2.101557 28 6 0 -2.191355 -2.358992 0.571991 29 7 0 -2.786259 -3.299344 0.868190 30 7 0 -3.583387 0.006583 -0.009095 31 6 0 -4.403436 0.417272 1.050419 32 6 0 -4.045097 0.887861 2.309416 33 6 0 -5.071911 1.221308 3.185338 34 6 0 -6.417912 1.085089 2.817348 35 6 0 -6.765753 0.607740 1.560427 36 6 0 -5.753087 0.266821 0.661308 37 6 0 -5.749917 -0.254736 -0.689298 38 6 0 -4.398472 -0.405105 -1.072035 39 6 0 -4.034067 -0.877120 -2.328779 40 6 0 -5.056701 -1.211620 -3.209177 41 6 0 -6.404442 -1.075080 -2.847698 42 6 0 -6.758291 -0.596597 -1.592877 43 1 0 -7.801300 -0.488398 -1.318835 44 1 0 -7.176862 -1.344587 -3.558048 45 1 0 -4.803763 -1.583801 -4.195018 46 1 0 -2.995226 -0.981105 -2.615705 47 1 0 -7.807441 0.499454 1.281437 48 1 0 -7.193716 1.353710 3.524339 49 1 0 -4.823649 1.592295 4.172815 50 1 0 -3.007693 0.991325 2.601576 51 6 0 -2.179874 2.368287 -0.577677 52 7 0 -2.770364 3.311236 -0.874461 53 7 0 0.611271 2.424944 -0.435546 54 6 0 1.320255 2.781578 -1.595124 55 6 0 1.563636 2.036923 -2.743092 56 6 0 2.276295 2.646279 -3.769354 57 6 0 2.726903 3.968622 -3.658587 58 6 0 2.458602 4.714466 -2.518421 59 6 0 1.742488 4.123243 -1.475885 60 6 0 1.253168 4.612100 -0.205210 61 6 0 0.544904 3.553674 0.402738 62 6 0 -0.064678 3.700351 1.645004 63 6 0 0.041147 4.934919 2.274780 64 6 0 0.742227 5.996488 1.686836 65 6 0 1.351857 5.841573 0.449243 66 1 0 1.895303 6.662017 -0.004758 67 1 0 0.807272 6.945666 2.205177 68 1 0 -0.429060 5.075171 3.240981 69 1 0 -0.603600 2.887049 2.113662 70 1 0 2.790560 5.743296 -2.441577 71 1 0 3.280543 4.414524 -4.476243 72 1 0 2.482847 2.085148 -4.673107 73 1 0 1.211801 1.019422 -2.840031 74 7 0 2.075782 -0.008433 -0.012261 75 6 0 2.891308 -0.642675 -0.966702 76 6 0 2.533775 -1.350664 -2.109333 77 6 0 3.553856 -1.858927 -2.904663 78 6 0 4.902046 -1.660505 -2.577622 79 6 0 5.253705 -0.937074 -1.446379 80 6 0 4.244326 -0.418952 -0.632432 81 6 0 4.258251 0.381367 0.571204 82 6 0 2.913099 0.618987 0.927630 83 6 0 2.582027 1.334100 2.073593 84 6 0 3.620325 1.833965 2.850464 85 6 0 4.960877 1.620571 2.502018 86 6 0 5.286387 0.890894 1.366967 87 1 0 6.322682 0.714529 1.102928 88 1 0 5.747270 2.023935 3.128822 89 1 0 3.383824 2.397391 3.745482 90 1 0 1.553178 1.493665 2.364006 91 1 0 6.296002 -0.771507 -1.199517 92 1 0 5.673819 -2.070097 -3.218404 93 1 0 3.296888 -2.417199 -3.797259 94 1 0 1.498640 -1.498785 -2.383349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532236 0.0437459 0.0332101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.6330580992 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.6149649010 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000107 0.000066 0.000097 Ang= 0.02 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002901 -0.001363 -0.002116 Ang= -0.44 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6622. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1937 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5113. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 2768 2767. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740436 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102824 0.000070195 0.000040114 2 6 0.000063557 -0.000034526 -0.000002096 3 6 -0.000044047 0.000013426 0.000019591 4 6 0.000028589 -0.000014918 0.000013366 5 6 -0.000049140 -0.000036352 0.000002199 6 6 0.000058496 -0.000064094 0.000017689 7 7 -0.000073092 0.000049938 0.000094273 8 6 0.000066394 -0.000008673 -0.000056676 9 6 -0.000019647 0.000001916 0.000006139 10 6 0.000015941 0.000004543 -0.000003879 11 6 0.000001182 -0.000001612 0.000004861 12 6 -0.000013466 0.000017763 0.000012311 13 6 0.000001788 -0.000026961 -0.000002973 14 6 0.000009898 0.000005596 -0.000001221 15 6 0.000030739 -0.000002899 -0.000062416 16 6 0.000018125 0.000009924 0.000029882 17 6 -0.000024387 -0.000029280 -0.000011485 18 6 -0.000000758 0.000022177 -0.000002123 19 6 -0.000009393 -0.000010223 0.000015835 20 1 0.000004298 0.000002700 0.000008226 21 1 0.000007528 0.000000514 0.000001501 22 1 0.000003886 -0.000001091 0.000003357 23 1 -0.000003419 -0.000004348 -0.000051623 24 1 0.000012471 -0.000003622 0.000003855 25 1 -0.000002896 0.000005023 0.000003726 26 1 -0.000009135 0.000003336 0.000004370 27 1 -0.000002178 -0.000011653 -0.000003479 28 6 0.000015107 0.000000144 -0.000012934 29 7 -0.000009212 0.000021727 0.000004438 30 7 0.000007735 0.000009365 -0.000016809 31 6 0.000021638 -0.000002811 -0.000002472 32 6 -0.000005779 0.000006145 0.000010383 33 6 0.000004162 -0.000003830 -0.000002213 34 6 -0.000002866 -0.000001526 -0.000002078 35 6 0.000001683 -0.000006152 -0.000003525 36 6 -0.000006439 0.000016589 0.000005710 37 6 -0.000005045 -0.000016507 -0.000007997 38 6 0.000004696 -0.000000677 0.000011279 39 6 -0.000002466 -0.000003031 0.000000188 40 6 0.000001654 0.000004686 0.000005029 41 6 0.000000382 0.000003096 -0.000000190 42 6 -0.000000079 0.000009098 0.000008033 43 1 -0.000003131 0.000000108 0.000000372 44 1 -0.000003020 0.000004690 -0.000000475 45 1 -0.000000222 0.000003473 -0.000002485 46 1 0.000004413 0.000005875 0.000000879 47 1 -0.000003854 -0.000000407 0.000000072 48 1 -0.000002581 -0.000002634 0.000001139 49 1 0.000000787 -0.000002707 0.000002583 50 1 0.000001760 -0.000000734 -0.000003247 51 6 -0.000008855 0.000022178 -0.000004835 52 7 -0.000009718 -0.000018717 -0.000015635 53 7 -0.000059610 0.000035956 -0.000075417 54 6 0.000043138 0.000013351 0.000026180 55 6 -0.000001716 -0.000011474 0.000027776 56 6 -0.000017469 0.000018942 0.000014837 57 6 0.000012728 -0.000025179 -0.000007059 58 6 -0.000007849 -0.000007877 -0.000011629 59 6 -0.000000700 0.000041179 -0.000016108 60 6 -0.000009376 0.000022617 0.000020452 61 6 0.000029387 -0.000036810 0.000019266 62 6 -0.000017370 -0.000011277 -0.000009448 63 6 0.000006368 0.000003261 0.000000491 64 6 0.000007906 -0.000000049 -0.000006435 65 6 -0.000009379 -0.000023288 -0.000011949 66 1 0.000010815 0.000004279 -0.000005966 67 1 -0.000006731 -0.000005092 -0.000004150 68 1 -0.000009976 -0.000000550 -0.000004330 69 1 0.000011604 0.000003261 0.000012806 70 1 0.000001927 -0.000003235 0.000003022 71 1 0.000000326 -0.000000085 -0.000004943 72 1 -0.000006190 0.000009066 -0.000001904 73 1 0.000024471 -0.000026437 -0.000030272 74 7 0.000059005 0.000056954 -0.000078093 75 6 -0.000005519 -0.000027915 0.000012924 76 6 0.000009708 -0.000001965 0.000006241 77 6 -0.000011362 -0.000002288 -0.000005331 78 6 0.000007858 0.000009067 0.000008066 79 6 0.000005680 -0.000020727 0.000011302 80 6 -0.000007291 0.000031090 0.000028988 81 6 0.000005732 -0.000026986 -0.000027771 82 6 -0.000022876 -0.000031925 0.000008407 83 6 0.000008674 -0.000006870 0.000014082 84 6 -0.000022323 0.000001175 0.000004251 85 6 0.000009494 -0.000000541 -0.000006463 86 6 -0.000017326 0.000018807 0.000003608 87 1 0.000008599 -0.000013743 0.000000334 88 1 0.000003410 -0.000000891 0.000001581 89 1 0.000004290 -0.000006970 -0.000001867 90 1 -0.000007474 -0.000001976 0.000016055 91 1 0.000006861 0.000010160 -0.000001050 92 1 0.000002872 -0.000003797 -0.000004174 93 1 -0.000000661 0.000007125 0.000002858 94 1 -0.000008919 0.000007418 0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102824 RMS 0.000021478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102044 RMS 0.000015113 Search for a local minimum. Step number 33 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 33 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 ITU= 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- -0.17842 0.00000 0.00102 0.00490 0.00871 Eigenvalues --- 0.01334 0.01353 0.01528 0.01606 0.01619 Eigenvalues --- 0.01670 0.01736 0.01751 0.01764 0.01768 Eigenvalues --- 0.01773 0.01816 0.01850 0.01861 0.01884 Eigenvalues --- 0.01895 0.01902 0.01908 0.01920 0.01924 Eigenvalues --- 0.01931 0.01937 0.01945 0.01955 0.01962 Eigenvalues --- 0.01970 0.01974 0.01991 0.02027 0.02061 Eigenvalues --- 0.02081 0.02108 0.02111 0.02121 0.02122 Eigenvalues --- 0.02125 0.02127 0.02128 0.02131 0.02138 Eigenvalues --- 0.02147 0.02150 0.02153 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02157 0.02157 0.02159 Eigenvalues --- 0.02159 0.02161 0.02162 0.02163 0.02163 Eigenvalues --- 0.02168 0.02181 0.02189 0.02192 0.02194 Eigenvalues --- 0.02194 0.02194 0.02196 0.02196 0.02197 Eigenvalues --- 0.02200 0.02204 0.02206 0.02207 0.02209 Eigenvalues --- 0.02210 0.02213 0.02214 0.02215 0.02216 Eigenvalues --- 0.02221 0.02229 0.02275 0.02314 0.02437 Eigenvalues --- 0.02746 0.02963 0.03496 0.04939 0.04999 Eigenvalues --- 0.05038 0.05639 0.06029 0.11045 0.14378 Eigenvalues --- 0.15730 0.15859 0.15909 0.15941 0.15960 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16011 0.16019 0.16029 0.16192 Eigenvalues --- 0.16752 0.19378 0.20874 0.21695 0.21971 Eigenvalues --- 0.21986 0.21991 0.22000 0.22001 0.22001 Eigenvalues --- 0.22030 0.22303 0.22534 0.22596 0.22605 Eigenvalues --- 0.22608 0.22621 0.22656 0.22712 0.23044 Eigenvalues --- 0.23513 0.23912 0.24230 0.24468 0.24496 Eigenvalues --- 0.24509 0.24554 0.24623 0.24713 0.24861 Eigenvalues --- 0.24929 0.24969 0.24974 0.24985 0.24996 Eigenvalues --- 0.25003 0.25020 0.25035 0.25085 0.25188 Eigenvalues --- 0.25382 0.25487 0.26457 0.28848 0.31422 Eigenvalues --- 0.34654 0.35518 0.35564 0.35566 0.35572 Eigenvalues --- 0.35572 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35585 0.35586 0.35590 Eigenvalues --- 0.35591 0.35593 0.35600 0.35604 0.35606 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35610 Eigenvalues --- 0.35669 0.35695 0.35702 0.35767 0.35839 Eigenvalues --- 0.35886 0.35972 0.36169 0.36271 0.36407 Eigenvalues --- 0.36511 0.36570 0.36620 0.37594 0.38053 Eigenvalues --- 0.39314 0.39966 0.40192 0.40521 0.40555 Eigenvalues --- 0.40816 0.40893 0.41072 0.41898 0.42070 Eigenvalues --- 0.42443 0.42668 0.42779 0.42805 0.42814 Eigenvalues --- 0.42851 0.42904 0.42980 0.43049 0.43093 Eigenvalues --- 0.43263 0.43499 0.43600 0.43663 0.43757 Eigenvalues --- 0.43865 0.44076 0.44168 0.44365 0.44576 Eigenvalues --- 0.44611 0.44628 0.44651 0.44720 0.44814 Eigenvalues --- 0.44959 0.45577 0.45650 0.45906 0.46141 Eigenvalues --- 0.46272 0.46302 0.46310 0.46318 0.46353 Eigenvalues --- 0.46394 0.46701 0.46756 0.46992 0.46999 Eigenvalues --- 0.47021 0.47037 0.47076 0.47088 0.47157 Eigenvalues --- 0.47313 0.47398 0.47402 0.47442 0.47498 Eigenvalues --- 0.47537 0.47735 0.48452 0.48947 1.26520 Eigenvalues --- 1.34636 Eigenvalue 2 is 1.16D-06 Eigenvector: D39 D40 D37 D34 D8 1 -0.31967 -0.27764 -0.23603 0.22730 -0.19503 D38 D6 D19 D17 D30 1 -0.19399 -0.18452 -0.16949 -0.16937 -0.16443 Use linear search instead of GDIIS. RFO step: Lambda=-1.78421969D-01 EMin=-1.78421722D-01 I= 1 Eig= -1.78D-01 Dot1= 2.64D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.64D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 5.74D-06. Quartic linear search produced a step of -0.02994. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08740187 RMS(Int)= 0.00050561 Iteration 2 RMS(Cart)= 0.00217803 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66741 -0.00001 0.00004 -0.02674 -0.02670 2.64071 R2 2.66729 0.00007 -0.00002 0.00344 0.00342 2.67072 R3 2.67147 -0.00003 -0.00001 -0.00646 -0.00647 2.66500 R4 2.66112 -0.00004 0.00005 0.00061 0.00066 2.66178 R5 2.66534 -0.00001 -0.00002 -0.00282 -0.00284 2.66250 R6 2.64038 0.00001 0.00002 -0.00295 -0.00293 2.63746 R7 2.70281 -0.00001 0.00001 0.00082 0.00082 2.70364 R8 2.64025 0.00001 -0.00002 0.00303 0.00301 2.64326 R9 2.66672 0.00001 0.00000 -0.00241 -0.00241 2.66432 R10 2.66056 -0.00002 -0.00004 0.00354 0.00349 2.66405 R11 2.70272 -0.00001 -0.00001 0.00198 0.00197 2.70468 R12 2.66533 -0.00002 -0.00003 0.00347 0.00344 2.66877 R13 2.65948 -0.00002 -0.00003 0.00193 0.00191 2.66139 R14 2.65496 0.00007 -0.00004 0.00004 0.00001 2.65497 R15 2.62967 -0.00001 0.00001 0.00043 0.00044 2.63010 R16 2.66723 -0.00000 0.00003 -0.00105 -0.00102 2.66620 R17 2.62657 -0.00001 -0.00001 -0.00001 -0.00002 2.62655 R18 2.04532 -0.00001 -0.00001 -0.00055 -0.00056 2.04476 R19 2.64845 -0.00001 0.00001 -0.00001 -0.00000 2.64845 R20 2.04783 -0.00000 0.00000 -0.00023 -0.00023 2.04760 R21 2.62344 -0.00000 -0.00000 0.00075 0.00075 2.62419 R22 2.04741 -0.00000 0.00000 -0.00026 -0.00026 2.04716 R23 2.63864 -0.00000 0.00000 -0.00004 -0.00004 2.63860 R24 2.04805 -0.00000 0.00000 -0.00043 -0.00043 2.04762 R25 2.73407 -0.00000 0.00001 0.00100 0.00100 2.73508 R26 2.66727 0.00002 -0.00002 0.00051 0.00050 2.66777 R27 2.63843 -0.00001 0.00001 -0.00078 -0.00077 2.63766 R28 2.62653 0.00004 0.00003 0.00076 0.00079 2.62732 R29 2.62684 0.00002 -0.00001 -0.00002 -0.00003 2.62681 R30 2.04327 -0.00000 0.00004 0.00249 0.00253 2.04580 R31 2.64842 -0.00003 0.00002 0.00030 0.00031 2.64873 R32 2.04779 -0.00000 0.00000 -0.00039 -0.00039 2.04739 R33 2.62416 0.00000 -0.00000 0.00025 0.00025 2.62441 R34 2.04747 -0.00000 0.00000 -0.00028 -0.00028 2.04719 R35 2.04804 -0.00000 -0.00000 -0.00041 -0.00041 2.04763 R36 2.17598 -0.00002 -0.00001 0.00309 0.00308 2.17906 R37 2.64812 0.00000 0.00001 0.00002 0.00003 2.64815 R38 2.64811 0.00000 0.00000 -0.00037 -0.00037 2.64774 R39 2.62865 -0.00001 -0.00001 0.00104 0.00103 2.62967 R40 2.66954 -0.00000 0.00000 0.00031 0.00032 2.66985 R41 2.62718 -0.00000 -0.00000 0.00000 0.00000 2.62718 R42 2.04603 -0.00000 -0.00000 -0.00001 -0.00001 2.04602 R43 2.64945 -0.00000 -0.00000 -0.00002 -0.00003 2.64943 R44 2.04787 -0.00000 0.00000 -0.00042 -0.00042 2.04745 R45 2.62441 -0.00000 -0.00000 0.00021 0.00021 2.62462 R46 2.04742 -0.00000 0.00000 -0.00029 -0.00029 2.04713 R47 2.63895 -0.00000 -0.00000 -0.00003 -0.00003 2.63892 R48 2.04813 -0.00000 0.00000 -0.00033 -0.00033 2.04780 R49 2.73597 0.00000 -0.00000 0.00112 0.00112 2.73709 R50 2.66947 -0.00001 -0.00001 -0.00080 -0.00081 2.66866 R51 2.63896 0.00000 -0.00000 0.00021 0.00021 2.63917 R52 2.62868 0.00000 0.00000 -0.00030 -0.00030 2.62839 R53 2.62718 -0.00000 -0.00000 -0.00021 -0.00021 2.62696 R54 2.04609 -0.00000 0.00000 -0.00002 -0.00002 2.04607 R55 2.64947 -0.00000 0.00000 0.00029 0.00029 2.64976 R56 2.04787 -0.00000 0.00000 -0.00037 -0.00037 2.04750 R57 2.62443 -0.00000 0.00000 0.00017 0.00018 2.62460 R58 2.04742 -0.00000 0.00000 -0.00030 -0.00030 2.04712 R59 2.04813 -0.00000 0.00000 -0.00036 -0.00036 2.04777 R60 2.17599 -0.00002 -0.00001 0.00308 0.00307 2.17906 R61 2.65536 -0.00003 0.00001 -0.00229 -0.00228 2.65308 R62 2.65986 -0.00005 0.00004 -0.00434 -0.00430 2.65556 R63 2.62636 0.00001 -0.00001 0.00216 0.00216 2.62852 R64 2.66750 0.00001 0.00002 0.00043 0.00045 2.66796 R65 2.62693 0.00001 0.00001 -0.00033 -0.00033 2.62660 R66 2.04273 0.00003 -0.00004 0.00400 0.00395 2.04669 R67 2.64825 -0.00001 -0.00001 0.00135 0.00134 2.64959 R68 2.04780 -0.00000 0.00000 -0.00053 -0.00052 2.04728 R69 2.62410 0.00002 -0.00001 -0.00007 -0.00008 2.62402 R70 2.04746 -0.00000 -0.00000 -0.00018 -0.00019 2.04728 R71 2.63835 -0.00001 -0.00001 -0.00016 -0.00017 2.63818 R72 2.04806 -0.00000 0.00000 -0.00037 -0.00036 2.04770 R73 2.73392 0.00001 -0.00001 0.00327 0.00325 2.73718 R74 2.66679 0.00002 -0.00005 0.00116 0.00111 2.66791 R75 2.63863 -0.00001 0.00000 -0.00017 -0.00016 2.63846 R76 2.62959 -0.00001 -0.00001 -0.00107 -0.00108 2.62852 R77 2.62663 -0.00000 0.00001 -0.00050 -0.00050 2.62614 R78 2.04539 -0.00000 0.00000 0.00029 0.00029 2.04568 R79 2.64840 -0.00001 -0.00000 -0.00002 -0.00003 2.64837 R80 2.04781 -0.00000 -0.00000 -0.00027 -0.00027 2.04754 R81 2.62344 0.00000 -0.00000 0.00065 0.00064 2.62409 R82 2.04741 -0.00000 0.00000 -0.00032 -0.00032 2.04709 R83 2.04805 -0.00000 0.00000 -0.00041 -0.00041 2.04764 R84 2.65794 0.00004 -0.00001 0.00156 0.00155 2.65949 R85 2.65784 -0.00002 -0.00003 -0.00566 -0.00569 2.65215 R86 2.62847 0.00001 0.00004 -0.00223 -0.00220 2.62628 R87 2.66743 -0.00001 -0.00002 0.00200 0.00198 2.66940 R88 2.62628 0.00000 -0.00000 -0.00023 -0.00023 2.62605 R89 2.04276 -0.00001 0.00002 -0.00157 -0.00155 2.04122 R90 2.64828 -0.00002 -0.00000 0.00118 0.00117 2.64945 R91 2.04791 -0.00000 -0.00000 -0.00014 -0.00014 2.04777 R92 2.62306 -0.00001 -0.00000 0.00002 0.00002 2.62309 R93 2.04754 -0.00000 0.00000 -0.00033 -0.00033 2.04722 R94 2.63873 -0.00000 -0.00000 0.00006 0.00006 2.63878 R95 2.04819 -0.00000 0.00000 -0.00047 -0.00047 2.04772 R96 2.73158 0.00000 0.00001 0.00184 0.00185 2.73343 R97 2.66775 0.00000 0.00004 -0.00453 -0.00450 2.66326 R98 2.63880 0.00000 0.00001 -0.00131 -0.00130 2.63750 R99 2.62816 -0.00003 -0.00003 0.00119 0.00116 2.62932 R100 2.62628 0.00001 0.00000 -0.00038 -0.00037 2.62591 R101 2.04259 -0.00001 -0.00002 0.00344 0.00343 2.04602 R102 2.64834 -0.00001 0.00001 0.00053 0.00054 2.64887 R103 2.04793 -0.00000 0.00000 -0.00003 -0.00002 2.04790 R104 2.62306 0.00000 -0.00000 0.00219 0.00219 2.62526 R105 2.04754 -0.00000 0.00000 -0.00027 -0.00027 2.04727 R106 2.04818 -0.00001 0.00000 -0.00070 -0.00070 2.04748 A1 2.08005 -0.00004 -0.00000 -0.00007 -0.00010 2.07995 A2 2.10217 0.00005 0.00015 -0.03100 -0.03084 2.07133 A3 2.10096 -0.00001 -0.00015 0.03109 0.03094 2.13190 A4 2.09003 0.00003 -0.00008 0.00817 0.00807 2.09810 A5 2.12604 0.00001 0.00025 -0.03130 -0.03104 2.09500 A6 2.06676 -0.00004 -0.00015 0.02297 0.02282 2.08959 A7 2.11638 0.00001 0.00004 -0.00101 -0.00099 2.11539 A8 2.09370 -0.00002 -0.00001 -0.00018 -0.00019 2.09351 A9 2.07155 0.00001 -0.00003 0.00125 0.00122 2.07278 A10 2.07192 -0.00002 0.00001 -0.00528 -0.00529 2.06663 A11 2.10588 0.00002 0.00004 -0.00094 -0.00089 2.10499 A12 2.10538 0.00000 -0.00005 0.00622 0.00618 2.11157 A13 2.11589 0.00001 -0.00005 0.00127 0.00119 2.11709 A14 2.07209 -0.00003 0.00007 -0.00067 -0.00059 2.07150 A15 2.09367 0.00002 -0.00002 -0.00065 -0.00066 2.09301 A16 2.09087 0.00001 0.00007 -0.00327 -0.00325 2.08762 A17 2.12395 0.00002 -0.00015 0.00865 0.00848 2.13243 A18 2.06781 -0.00003 0.00006 -0.00579 -0.00574 2.06207 A19 2.19667 0.00000 0.00043 0.00104 0.00145 2.19812 A20 2.19235 -0.00000 -0.00039 -0.00295 -0.00336 2.18898 A21 1.88808 -0.00000 0.00004 0.00056 0.00058 1.88866 A22 2.26168 -0.00001 0.00004 0.00158 0.00162 2.26330 A23 1.89740 0.00001 -0.00004 -0.00003 -0.00007 1.89733 A24 2.12395 -0.00001 0.00000 -0.00161 -0.00161 2.12234 A25 2.05419 0.00001 -0.00001 0.00179 0.00179 2.05598 A26 2.12365 -0.00000 -0.00002 0.00096 0.00094 2.12459 A27 2.10534 -0.00001 0.00003 -0.00276 -0.00273 2.10261 A28 2.11859 -0.00000 0.00001 -0.00061 -0.00060 2.11799 A29 2.07817 0.00000 -0.00001 0.00052 0.00051 2.07869 A30 2.08642 -0.00000 0.00000 0.00008 0.00008 2.08650 A31 2.10501 -0.00000 0.00000 -0.00094 -0.00094 2.10407 A32 2.08626 0.00000 -0.00000 0.00059 0.00059 2.08686 A33 2.09191 0.00000 -0.00000 0.00035 0.00035 2.09226 A34 2.07729 0.00001 0.00000 0.00077 0.00078 2.07807 A35 2.10496 -0.00001 0.00001 -0.00144 -0.00143 2.10354 A36 2.10093 0.00000 -0.00001 0.00066 0.00065 2.10158 A37 2.08731 -0.00000 -0.00001 0.00059 0.00058 2.08789 A38 1.87015 -0.00000 0.00002 -0.00063 -0.00061 1.86954 A39 2.32570 0.00000 -0.00002 0.00005 0.00004 2.32574 A40 1.86901 0.00002 -0.00003 0.00127 0.00124 1.87025 A41 2.32811 -0.00003 0.00005 -0.00215 -0.00209 2.32601 A42 2.08552 0.00001 -0.00003 0.00092 0.00089 2.08642 A43 1.89940 -0.00003 0.00001 -0.00141 -0.00140 1.89800 A44 2.25628 0.00006 -0.00007 0.00187 0.00179 2.25807 A45 2.12637 -0.00002 0.00005 -0.00019 -0.00014 2.12622 A46 2.05363 -0.00000 -0.00004 -0.00083 -0.00087 2.05277 A47 2.11857 0.00005 0.00000 0.00530 0.00530 2.12387 A48 2.11098 -0.00005 0.00003 -0.00446 -0.00443 2.10655 A49 2.11756 0.00001 -0.00000 0.00071 0.00071 2.11827 A50 2.07921 -0.00001 0.00002 -0.00200 -0.00197 2.07724 A51 2.08641 -0.00000 -0.00002 0.00128 0.00126 2.08767 A52 2.10590 0.00000 0.00002 0.00008 0.00010 2.10599 A53 2.08614 -0.00000 -0.00001 -0.00073 -0.00074 2.08541 A54 2.09109 0.00000 -0.00001 0.00065 0.00064 2.09173 A55 2.07688 0.00000 -0.00000 -0.00067 -0.00068 2.07620 A56 2.10172 -0.00001 0.00001 -0.00141 -0.00140 2.10033 A57 2.10453 0.00000 -0.00001 0.00208 0.00207 2.10660 A58 2.19409 0.00005 0.00004 0.00854 0.00858 2.20267 A59 2.19338 -0.00005 -0.00004 -0.00954 -0.00958 2.18380 A60 1.89571 -0.00000 -0.00001 0.00101 0.00100 1.89671 A61 2.25585 0.00000 0.00001 0.00069 0.00070 2.25655 A62 1.89613 -0.00000 -0.00000 -0.00130 -0.00130 1.89482 A63 2.13111 0.00000 -0.00001 0.00061 0.00060 2.13171 A64 2.05006 -0.00000 0.00001 -0.00084 -0.00083 2.04923 A65 2.12162 0.00001 -0.00001 0.00141 0.00140 2.12302 A66 2.11151 -0.00000 -0.00000 -0.00057 -0.00058 2.11093 A67 2.11811 0.00000 -0.00000 0.00031 0.00031 2.11843 A68 2.07947 -0.00000 -0.00000 0.00007 0.00007 2.07954 A69 2.08560 -0.00000 0.00000 -0.00039 -0.00039 2.08521 A70 2.10761 0.00000 -0.00000 0.00036 0.00036 2.10797 A71 2.08527 -0.00000 0.00000 -0.00013 -0.00013 2.08514 A72 2.09031 -0.00000 0.00000 -0.00023 -0.00023 2.09008 A73 2.07716 -0.00000 0.00000 -0.00017 -0.00017 2.07700 A74 2.10371 0.00000 0.00000 0.00050 0.00050 2.10421 A75 2.10231 -0.00000 -0.00000 -0.00033 -0.00033 2.10198 A76 2.08228 -0.00000 0.00001 -0.00026 -0.00025 2.08203 A77 1.86840 0.00000 0.00000 0.00074 0.00075 1.86914 A78 2.33250 -0.00000 -0.00001 -0.00049 -0.00050 2.33200 A79 1.86836 -0.00000 -0.00000 -0.00063 -0.00063 1.86772 A80 2.33257 0.00000 0.00000 0.00136 0.00136 2.33393 A81 2.08225 -0.00000 0.00000 -0.00074 -0.00074 2.08151 A82 1.89618 0.00000 0.00001 0.00018 0.00019 1.89637 A83 2.25572 -0.00001 -0.00001 -0.00107 -0.00108 2.25464 A84 2.13119 0.00000 0.00000 0.00089 0.00089 2.13208 A85 2.05001 0.00000 0.00000 0.00005 0.00005 2.05005 A86 2.12157 -0.00000 -0.00001 -0.00006 -0.00007 2.12150 A87 2.11161 -0.00000 0.00001 0.00001 0.00002 2.11163 A88 2.11810 -0.00000 -0.00000 -0.00058 -0.00058 2.11752 A89 2.07949 0.00000 0.00000 -0.00003 -0.00002 2.07947 A90 2.08559 0.00000 -0.00000 0.00061 0.00061 2.08620 A91 2.10764 0.00000 0.00000 0.00021 0.00022 2.10786 A92 2.08524 -0.00000 -0.00000 -0.00045 -0.00046 2.08479 A93 2.09030 0.00000 0.00000 0.00024 0.00024 2.09054 A94 2.07715 0.00000 -0.00000 0.00017 0.00017 2.07732 A95 2.10232 -0.00000 0.00000 0.00002 0.00002 2.10235 A96 2.10371 -0.00000 0.00000 -0.00020 -0.00019 2.10352 A97 2.19805 -0.00006 0.00061 -0.02004 -0.01943 2.17863 A98 2.19114 0.00003 -0.00054 0.01566 0.01512 2.20627 A99 1.88782 0.00002 -0.00001 0.00428 0.00428 1.89210 A100 2.25751 -0.00004 0.00013 -0.00706 -0.00694 2.25057 A101 1.89911 -0.00000 -0.00003 -0.00093 -0.00096 1.89815 A102 2.12545 0.00004 -0.00010 0.00818 0.00808 2.13353 A103 2.05410 -0.00002 0.00004 -0.00369 -0.00365 2.05045 A104 2.11930 -0.00003 0.00013 -0.01132 -0.01119 2.10811 A105 2.10979 0.00005 -0.00017 0.01501 0.01484 2.12463 A106 2.11778 -0.00001 0.00004 -0.00329 -0.00326 2.11452 A107 2.07880 0.00002 -0.00005 0.00420 0.00414 2.08294 A108 2.08660 -0.00000 0.00002 -0.00090 -0.00089 2.08572 A109 2.10550 0.00002 -0.00005 0.00517 0.00512 2.11062 A110 2.08632 -0.00001 0.00002 -0.00214 -0.00212 2.08419 A111 2.09131 -0.00001 0.00003 -0.00301 -0.00298 2.08833 A112 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A113 2.10472 -0.00001 0.00003 -0.00180 -0.00177 2.10295 A114 2.10151 0.00000 -0.00003 0.00181 0.00178 2.10329 A115 2.08615 -0.00003 0.00008 -0.00633 -0.00625 2.07989 A116 1.86940 -0.00001 0.00004 -0.00180 -0.00176 1.86764 A117 2.32711 0.00004 -0.00011 0.00822 0.00810 2.33521 A118 1.86993 -0.00001 -0.00002 0.00085 0.00082 1.87075 A119 2.32580 0.00003 0.00001 0.00288 0.00288 2.32869 A120 2.08743 -0.00002 0.00001 -0.00371 -0.00369 2.08374 A121 1.89781 -0.00000 0.00003 -0.00237 -0.00234 1.89547 A122 2.26123 -0.00001 -0.00004 -0.00060 -0.00065 2.26058 A123 2.12398 0.00001 0.00001 0.00295 0.00297 2.12694 A124 2.05416 -0.00000 -0.00002 -0.00021 -0.00023 2.05394 A125 2.12405 -0.00001 0.00005 -0.00179 -0.00174 2.12232 A126 2.10497 0.00001 -0.00004 0.00200 0.00196 2.10693 A127 2.11858 -0.00000 0.00000 -0.00121 -0.00120 2.11738 A128 2.07819 0.00001 -0.00000 0.00137 0.00136 2.07955 A129 2.08642 -0.00000 -0.00000 -0.00016 -0.00016 2.08625 A130 2.10498 0.00001 -0.00000 0.00062 0.00061 2.10559 A131 2.08625 -0.00000 -0.00001 -0.00000 -0.00001 2.08624 A132 2.09196 -0.00000 0.00001 -0.00061 -0.00060 2.09136 A133 2.07722 0.00001 -0.00001 0.00156 0.00155 2.07877 A134 2.10096 0.00000 -0.00001 0.00108 0.00107 2.10202 A135 2.10501 -0.00001 0.00002 -0.00263 -0.00262 2.10239 A136 2.19653 -0.00009 -0.00044 0.01006 0.00962 2.20615 A137 2.20125 0.00010 0.00041 -0.01100 -0.01059 2.19066 A138 1.88541 -0.00001 0.00002 0.00093 0.00095 1.88636 A139 2.26261 0.00000 -0.00006 0.00328 0.00322 2.26583 A140 1.90034 0.00000 0.00001 -0.00292 -0.00292 1.89742 A141 2.11952 -0.00001 0.00004 -0.00053 -0.00050 2.11903 A142 2.05737 0.00000 -0.00003 0.00029 0.00026 2.05763 A143 2.12248 0.00001 0.00004 0.00127 0.00131 2.12379 A144 2.10329 -0.00001 -0.00001 -0.00158 -0.00159 2.10171 A145 2.11857 0.00000 -0.00001 0.00071 0.00070 2.11928 A146 2.07797 -0.00000 0.00002 -0.00063 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-0.03488 0.00000 -0.00013 0.00199 0.00188 -0.03300 D257 0.00179 0.00001 0.00009 0.00830 0.00838 0.01017 D258 3.10859 0.00001 0.00022 0.00902 0.00922 3.11782 D259 -3.12668 0.00000 -0.00000 0.00250 0.00251 -3.12416 D260 -0.01987 0.00000 0.00013 0.00322 0.00336 -0.01651 D261 -3.11995 -0.00001 -0.00020 -0.00806 -0.00827 -3.12822 D262 0.01708 -0.00001 -0.00010 -0.00862 -0.00872 0.00836 D263 0.00445 0.00000 -0.00008 -0.00053 -0.00062 0.00383 D264 3.14148 -0.00000 0.00002 -0.00109 -0.00107 3.14041 D265 3.11995 -0.00000 0.00007 -0.00213 -0.00208 3.11787 D266 -0.01210 -0.00000 0.00008 -0.00469 -0.00462 -0.01672 D267 0.02112 -0.00000 -0.00009 -0.00333 -0.00342 0.01769 D268 -3.11093 -0.00000 -0.00008 -0.00589 -0.00597 -3.11689 D269 -0.00762 0.00000 -0.00000 0.00088 0.00087 -0.00674 D270 3.13744 0.00000 -0.00001 0.00141 0.00140 3.13883 D271 3.12453 0.00000 -0.00001 0.00337 0.00335 3.12789 D272 -0.01359 0.00000 -0.00001 0.00389 0.00388 -0.00972 D273 -0.00732 0.00000 0.00005 0.00182 0.00187 -0.00545 D274 3.14127 -0.00000 0.00002 -0.00072 -0.00070 3.14057 D275 3.13079 0.00000 0.00005 0.00129 0.00134 3.13213 D276 -0.00381 -0.00000 0.00003 -0.00126 -0.00123 -0.00504 D277 0.00879 -0.00000 -0.00001 -0.00195 -0.00195 0.00684 D278 -3.12823 0.00000 -0.00011 -0.00137 -0.00148 -3.12971 D279 -3.13982 -0.00000 0.00002 0.00060 0.00062 -3.13919 D280 0.00635 0.00000 -0.00008 0.00118 0.00109 0.00744 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.495023 0.001800 NO RMS Displacement 0.088271 0.001200 NO Predicted change in Energy=-1.419117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646247 -0.053052 -0.007826 2 6 0 0.013385 1.179047 -0.192615 3 6 0 -1.392818 1.257314 -0.214776 4 6 0 -2.183380 0.127836 0.002531 5 6 0 -1.546430 -1.095462 0.235649 6 6 0 -0.141303 -1.206405 0.208757 7 7 0 0.432020 -2.472109 0.461253 8 6 0 0.280055 -3.622533 -0.336790 9 6 0 -0.342504 -3.770774 -1.572721 10 6 0 -0.324151 -5.029965 -2.160896 11 6 0 0.305187 -6.116488 -1.538323 12 6 0 0.926748 -5.961098 -0.306296 13 6 0 0.913962 -4.706513 0.306461 14 6 0 1.439297 -4.209731 1.560264 15 6 0 1.112217 -2.838439 1.634719 16 6 0 1.410389 -2.073501 2.756749 17 6 0 2.081947 -2.697181 3.801864 18 6 0 2.438539 -4.051071 3.735194 19 6 0 2.115648 -4.814519 2.620928 20 1 0 2.374167 -5.865863 2.576874 21 1 0 2.961576 -4.506315 4.567530 22 1 0 2.329704 -2.121155 4.685401 23 1 0 1.134126 -1.028826 2.822631 24 1 0 1.411944 -6.801803 0.175253 25 1 0 0.305362 -7.084537 -2.024571 26 1 0 -0.803647 -5.169450 -3.122508 27 1 0 -0.825642 -2.939952 -2.069839 28 6 0 -2.345825 -2.231767 0.579559 29 7 0 -3.000271 -3.131637 0.882211 30 7 0 -3.590018 0.222004 -0.014948 31 6 0 -4.402950 0.666605 1.036351 32 6 0 -4.040743 1.095828 2.309545 33 6 0 -5.063017 1.474795 3.172166 34 6 0 -6.407415 1.424379 2.777572 35 6 0 -6.759100 0.990027 1.506088 36 6 0 -5.751449 0.604416 0.619507 37 6 0 -5.754105 0.106444 -0.740604 38 6 0 -4.407407 -0.120100 -1.100299 39 6 0 -4.046267 -0.590994 -2.358232 40 6 0 -5.068515 -0.844960 -3.265408 41 6 0 -6.412606 -0.631772 -2.927589 42 6 0 -6.762469 -0.155782 -1.670602 43 1 0 -7.802189 0.011813 -1.415354 44 1 0 -7.184821 -0.839082 -3.658496 45 1 0 -4.818071 -1.213424 -4.253064 46 1 0 -3.009866 -0.752712 -2.626614 47 1 0 -7.799595 0.948503 1.206179 48 1 0 -7.179273 1.726187 3.475194 49 1 0 -4.812746 1.814011 4.170261 50 1 0 -3.005140 1.132705 2.623273 51 6 0 -2.034312 2.495244 -0.535591 52 7 0 -2.567059 3.480693 -0.808961 53 7 0 0.781138 2.342286 -0.398841 54 6 0 1.507704 2.626958 -1.565949 55 6 0 1.661768 1.852189 -2.710829 56 6 0 2.421407 2.382705 -3.746895 57 6 0 3.000150 3.655629 -3.643861 58 6 0 2.820747 4.431244 -2.506156 59 6 0 2.060962 3.920854 -1.452009 60 6 0 1.635069 4.452698 -0.173818 61 6 0 0.833582 3.467014 0.441985 62 6 0 0.255661 3.665806 1.691478 63 6 0 0.489242 4.880464 2.324954 64 6 0 1.283954 5.870558 1.731468 65 6 0 1.860255 5.662766 0.485302 66 1 0 2.474272 6.430290 0.029230 67 1 0 1.449718 6.805684 2.252571 68 1 0 0.048614 5.061485 3.298132 69 1 0 -0.355819 2.905867 2.161003 70 1 0 3.256066 5.421444 -2.441529 71 1 0 3.587968 4.041182 -4.468186 72 1 0 2.566341 1.802250 -4.650092 73 1 0 1.206044 0.872293 -2.782522 74 7 0 2.055294 -0.101714 -0.040126 75 6 0 2.847049 -0.730861 -1.018855 76 6 0 2.467135 -1.395106 -2.178982 77 6 0 3.470313 -1.904065 -2.994891 78 6 0 4.825477 -1.748055 -2.671042 79 6 0 5.200505 -1.065574 -1.521985 80 6 0 4.207945 -0.546848 -0.687936 81 6 0 4.248350 0.220067 0.537821 82 6 0 2.913150 0.483638 0.903875 83 6 0 2.597912 1.185000 2.063465 84 6 0 3.649114 1.642211 2.848855 85 6 0 4.983341 1.400463 2.493575 86 6 0 5.289496 0.686648 1.341757 87 1 0 6.319603 0.488794 1.070358 88 1 0 5.780086 1.771367 3.127071 89 1 0 3.426888 2.193130 3.755231 90 1 0 1.570229 1.365604 2.352433 91 1 0 6.246970 -0.928693 -1.276272 92 1 0 5.583294 -2.158057 -3.327730 93 1 0 3.194608 -2.428120 -3.902424 94 1 0 1.428631 -1.508708 -2.453497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0536271 0.0435737 0.0333727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8744.3359063460 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8744.3178230850 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.25D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.92D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999505 -0.000308 0.001344 0.031421 Ang= -3.60 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159038883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2429 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6098. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 2526 2491. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49546932 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923956 -0.006241139 -0.000886153 2 6 0.003948285 0.005497899 -0.000751250 3 6 -0.000445363 0.003628434 0.000526812 4 6 -0.001627860 -0.000207349 -0.000845829 5 6 -0.000379172 -0.000073590 -0.000016421 6 6 -0.000223317 -0.002257884 -0.001135764 7 7 0.000143532 0.001873545 0.001406380 8 6 -0.000649332 0.000656723 0.000566117 9 6 -0.000455579 0.000916050 0.000345713 10 6 -0.000465054 -0.000094938 -0.000155848 11 6 -0.000017668 0.000371730 -0.000379038 12 6 0.000340937 -0.000195507 0.000249687 13 6 -0.000279599 0.000175971 -0.000475818 14 6 0.000127626 -0.000182172 0.000084695 15 6 -0.000730851 0.000030694 0.000382396 16 6 0.000153796 0.000615273 0.000156803 17 6 0.000046783 -0.000348472 0.000126370 18 6 0.000034288 0.000119207 -0.000131555 19 6 0.000073882 0.000260180 -0.000196616 20 1 -0.000098942 -0.000124514 -0.000174004 21 1 -0.000092712 -0.000088876 -0.000031974 22 1 -0.000114721 -0.000061459 -0.000182174 23 1 -0.000115645 -0.001152258 0.000161982 24 1 -0.000192072 -0.000016809 -0.000098310 25 1 0.000031600 -0.000079911 -0.000008968 26 1 0.000146950 0.000014891 -0.000012047 27 1 0.000163432 0.000325713 0.000140929 28 6 0.001783119 -0.002084139 -0.000850911 29 7 -0.001933838 0.003069584 0.001119421 30 7 0.000120340 -0.000661952 0.000295344 31 6 -0.000302006 -0.000147129 -0.000121522 32 6 0.000338202 -0.000260085 0.000431877 33 6 0.000050029 -0.000005948 0.000144504 34 6 0.000050297 -0.000023740 0.000142351 35 6 -0.000184951 0.000026333 -0.000122768 36 6 0.000087408 -0.000018531 0.000140160 37 6 0.000057090 0.000101592 -0.000206235 38 6 0.000251129 -0.000112422 -0.000211122 39 6 -0.000150296 -0.000093694 0.000309530 40 6 0.000186090 0.000084682 -0.000221049 41 6 -0.000191107 -0.000024155 -0.000044913 42 6 -0.000049661 0.000041023 -0.000015589 43 1 0.000131231 0.000006266 -0.000016708 44 1 0.000109301 -0.000008546 0.000037853 45 1 0.000020412 -0.000035560 0.000123513 46 1 0.000006133 -0.000044154 0.000072363 47 1 0.000100583 0.000011368 -0.000008695 48 1 0.000063342 0.000045553 -0.000073271 49 1 -0.000056582 0.000054049 -0.000128325 50 1 -0.000098126 -0.000003237 0.000170946 51 6 0.001664817 0.002801246 0.000168447 52 7 -0.002276121 -0.002870931 -0.000694105 53 7 0.003618190 0.001621033 0.002625602 54 6 0.000333078 0.001047092 0.000046362 55 6 0.000983264 0.000848478 -0.001366414 56 6 0.000363546 0.000233736 -0.000492810 57 6 -0.000284236 -0.000122064 0.000516456 58 6 -0.000006922 0.000359738 -0.000174946 59 6 0.000338090 -0.000890621 -0.000119301 60 6 -0.000169436 0.000190983 0.000156661 61 6 0.000825496 0.000247767 0.001499431 62 6 0.000898685 0.000266627 -0.000044374 63 6 -0.000104527 0.000042389 0.000135117 64 6 -0.000175830 -0.000179894 0.000130140 65 6 -0.000051331 0.000295403 0.000009011 66 1 -0.000195078 0.000024627 0.000151040 67 1 0.000037283 0.000141904 -0.000009919 68 1 0.000119534 -0.000032303 -0.000062434 69 1 0.000108088 0.000109957 0.000013937 70 1 -0.000022334 0.000140924 -0.000056059 71 1 -0.000044375 -0.000001385 0.000137797 72 1 0.000067666 -0.000151790 0.000084501 73 1 -0.000658797 0.002355009 0.002501138 74 7 -0.002540863 -0.005819078 -0.000083699 75 6 -0.000687060 -0.000064498 -0.002112995 76 6 -0.000286955 -0.001655156 0.000287770 77 6 -0.000574228 -0.000131166 -0.000041257 78 6 0.000522518 0.000002821 -0.000005815 79 6 0.000438042 0.000256047 -0.000050811 80 6 0.000113015 -0.000425873 -0.000428120 81 6 -0.000332955 0.000037691 0.001077823 82 6 0.001042957 -0.000060652 -0.002328235 83 6 -0.000211567 -0.000906655 -0.000124961 84 6 0.000363452 -0.000259672 0.000029092 85 6 -0.000252274 -0.000307063 0.000617896 86 6 -0.000161829 0.000473524 -0.000851718 87 1 -0.000333026 0.000199604 -0.000192444 88 1 -0.000145768 -0.000048824 -0.000022473 89 1 -0.000245009 0.000114387 -0.000021471 90 1 -0.001955196 -0.000095508 -0.000383711 91 1 -0.000218561 -0.000132523 0.000083233 92 1 -0.000046441 0.000002940 0.000114388 93 1 -0.000041517 -0.000065521 0.000036028 94 1 0.001397107 -0.000871341 -0.000386665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241139 RMS 0.001004507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019204606 RMS 0.001891339 Search for a local minimum. Step number 34 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 ITU= 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00066 0.00430 0.00620 0.01117 Eigenvalues --- 0.01332 0.01501 0.01594 0.01617 0.01651 Eigenvalues --- 0.01712 0.01747 0.01761 0.01767 0.01774 Eigenvalues --- 0.01812 0.01860 0.01861 0.01885 0.01897 Eigenvalues --- 0.01904 0.01911 0.01921 0.01925 0.01927 Eigenvalues --- 0.01936 0.01944 0.01956 0.01962 0.01968 Eigenvalues --- 0.01976 0.01990 0.02024 0.02073 0.02075 Eigenvalues --- 0.02099 0.02114 0.02122 0.02122 0.02124 Eigenvalues --- 0.02126 0.02128 0.02131 0.02136 0.02142 Eigenvalues --- 0.02147 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02157 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02163 0.02164 0.02168 Eigenvalues --- 0.02174 0.02187 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02195 0.02196 0.02199 0.02201 Eigenvalues --- 0.02205 0.02206 0.02207 0.02209 0.02211 Eigenvalues --- 0.02213 0.02214 0.02214 0.02216 0.02223 Eigenvalues --- 0.02226 0.02251 0.02421 0.02433 0.02708 Eigenvalues --- 0.02874 0.03416 0.04963 0.04995 0.05038 Eigenvalues --- 0.05950 0.06543 0.07889 0.14305 0.15073 Eigenvalues --- 0.15720 0.15929 0.15948 0.15952 0.15974 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16012 0.16017 0.16028 0.16044 0.16229 Eigenvalues --- 0.17681 0.20850 0.21180 0.21890 0.21983 Eigenvalues --- 0.21990 0.22000 0.22001 0.22002 0.22007 Eigenvalues --- 0.22092 0.22539 0.22593 0.22601 0.22619 Eigenvalues --- 0.22624 0.22665 0.22712 0.22968 0.23596 Eigenvalues --- 0.23765 0.24079 0.24460 0.24493 0.24498 Eigenvalues --- 0.24566 0.24616 0.24758 0.24787 0.24881 Eigenvalues --- 0.24927 0.24951 0.24977 0.24990 0.24994 Eigenvalues --- 0.25010 0.25031 0.25068 0.25101 0.25266 Eigenvalues --- 0.25440 0.26362 0.27980 0.33982 0.35016 Eigenvalues --- 0.35493 0.35564 0.35565 0.35571 0.35572 Eigenvalues --- 0.35580 0.35581 0.35582 0.35582 0.35583 Eigenvalues --- 0.35583 0.35584 0.35585 0.35587 0.35590 Eigenvalues --- 0.35591 0.35595 0.35604 0.35605 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35646 Eigenvalues --- 0.35695 0.35702 0.35777 0.35837 0.35898 Eigenvalues --- 0.35968 0.36199 0.36354 0.36493 0.36552 Eigenvalues --- 0.36581 0.37121 0.37229 0.38330 0.39108 Eigenvalues --- 0.39852 0.40189 0.40281 0.40542 0.40644 Eigenvalues --- 0.40889 0.41116 0.41911 0.42070 0.42247 Eigenvalues --- 0.42639 0.42758 0.42775 0.42810 0.42851 Eigenvalues --- 0.42893 0.42966 0.43067 0.43091 0.43300 Eigenvalues --- 0.43474 0.43585 0.43601 0.43743 0.43819 Eigenvalues --- 0.44050 0.44157 0.44436 0.44582 0.44622 Eigenvalues --- 0.44643 0.44658 0.44723 0.44934 0.45054 Eigenvalues --- 0.45315 0.45635 0.46068 0.46194 0.46299 Eigenvalues --- 0.46307 0.46314 0.46345 0.46349 0.46555 Eigenvalues --- 0.46677 0.46983 0.46995 0.47016 0.47033 Eigenvalues --- 0.47051 0.47070 0.47076 0.47220 0.47388 Eigenvalues --- 0.47400 0.47434 0.47488 0.47522 0.47624 Eigenvalues --- 0.48061 0.48773 0.63021 0.95796 1.28208 Eigenvalues --- 1.34636 RFO step: Lambda=-4.13543761D-05 EMin= 4.91037104D-06 Quartic linear search produced a step of -0.99603. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.12363894 RMS(Int)= 0.00181186 Iteration 2 RMS(Cart)= 0.00618971 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00003591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64071 0.01783 0.02660 -0.00342 0.02318 2.66389 R2 2.67072 -0.00320 -0.00341 -0.00223 -0.00564 2.66508 R3 2.66500 0.00374 0.00645 0.00169 0.00814 2.67314 R4 2.66178 -0.00088 -0.00066 0.00211 0.00145 2.66323 R5 2.66250 0.00358 0.00283 -0.00230 0.00053 2.66303 R6 2.63746 0.00084 0.00291 -0.00032 0.00259 2.64005 R7 2.70364 -0.00049 -0.00082 0.00040 -0.00042 2.70322 R8 2.64326 -0.00104 -0.00300 0.00071 -0.00229 2.64097 R9 2.66432 0.00054 0.00240 -0.00298 -0.00059 2.66373 R10 2.66405 -0.00181 -0.00348 0.00041 -0.00307 2.66098 R11 2.70468 -0.00096 -0.00196 0.00050 -0.00146 2.70322 R12 2.66877 -0.00204 -0.00343 0.00234 -0.00109 2.66768 R13 2.66139 -0.00136 -0.00190 -0.00175 -0.00366 2.65773 R14 2.65497 0.00051 -0.00001 -0.00424 -0.00423 2.65074 R15 2.63010 -0.00030 -0.00043 0.00017 -0.00026 2.62984 R16 2.66620 0.00026 0.00102 0.00090 0.00191 2.66811 R17 2.62655 0.00001 0.00002 0.00077 0.00078 2.62733 R18 2.04476 0.00038 0.00056 0.00117 0.00173 2.04649 R19 2.64845 0.00011 0.00000 0.00076 0.00076 2.64920 R20 2.04760 0.00005 0.00022 0.00027 0.00050 2.04810 R21 2.62419 -0.00027 -0.00074 0.00092 0.00017 2.62435 R22 2.04716 0.00006 0.00026 0.00024 0.00050 2.04766 R23 2.63860 -0.00017 0.00004 0.00040 0.00044 2.63904 R24 2.04762 0.00016 0.00043 0.00017 0.00060 2.04822 R25 2.73508 -0.00028 -0.00100 0.00125 0.00024 2.73532 R26 2.66777 -0.00002 -0.00050 -0.00074 -0.00121 2.66657 R27 2.63766 0.00034 0.00077 0.00121 0.00198 2.63963 R28 2.62732 -0.00035 -0.00079 0.00164 0.00087 2.62819 R29 2.62681 0.00029 0.00003 -0.00264 -0.00261 2.62420 R30 2.04580 -0.00113 -0.00252 0.00287 0.00034 2.04615 R31 2.64873 -0.00032 -0.00031 0.00344 0.00311 2.65184 R32 2.04739 0.00014 0.00039 -0.00016 0.00023 2.04762 R33 2.62441 -0.00021 -0.00025 -0.00089 -0.00116 2.62325 R34 2.04719 0.00011 0.00028 0.00037 0.00065 2.04785 R35 2.04763 0.00014 0.00041 0.00032 0.00073 2.04836 R36 2.17906 -0.00380 -0.00307 0.00235 -0.00071 2.17835 R37 2.64815 -0.00032 -0.00003 0.00185 0.00182 2.64997 R38 2.64774 0.00048 0.00036 0.00133 0.00170 2.64944 R39 2.62967 -0.00066 -0.00102 0.00066 -0.00037 2.62931 R40 2.66985 -0.00007 -0.00032 -0.00047 -0.00079 2.66907 R41 2.62718 0.00002 -0.00000 -0.00022 -0.00022 2.62696 R42 2.04602 0.00004 0.00001 0.00006 0.00007 2.04610 R43 2.64943 -0.00002 0.00003 0.00012 0.00014 2.64957 R44 2.04745 0.00014 0.00042 0.00023 0.00065 2.04810 R45 2.62462 -0.00014 -0.00021 0.00016 -0.00005 2.62457 R46 2.04713 0.00010 0.00029 0.00021 0.00050 2.04763 R47 2.63892 0.00004 0.00003 0.00027 0.00031 2.63922 R48 2.04780 0.00010 0.00033 0.00019 0.00052 2.04832 R49 2.73709 -0.00034 -0.00112 -0.00023 -0.00135 2.73574 R50 2.66866 0.00024 0.00080 0.00047 0.00127 2.66993 R51 2.63917 -0.00004 -0.00021 -0.00038 -0.00060 2.63857 R52 2.62839 0.00041 0.00029 0.00003 0.00032 2.62871 R53 2.62696 0.00010 0.00021 0.00011 0.00032 2.62729 R54 2.04607 0.00002 0.00002 0.00050 0.00052 2.04659 R55 2.64976 -0.00010 -0.00029 0.00020 -0.00009 2.64967 R56 2.04750 0.00012 0.00037 0.00012 0.00049 2.04799 R57 2.62460 -0.00009 -0.00017 -0.00004 -0.00022 2.62439 R58 2.04712 0.00011 0.00030 0.00020 0.00050 2.04763 R59 2.04777 0.00013 0.00036 0.00020 0.00056 2.04833 R60 2.17906 -0.00370 -0.00306 0.00244 -0.00062 2.17844 R61 2.65308 0.00322 0.00227 0.00381 0.00607 2.65916 R62 2.65556 0.00071 0.00428 0.00200 0.00627 2.66182 R63 2.62852 0.00001 -0.00215 0.00275 0.00059 2.62911 R64 2.66796 0.00075 -0.00045 -0.00026 -0.00070 2.66726 R65 2.62660 -0.00012 0.00033 -0.00154 -0.00122 2.62539 R66 2.04669 -0.00230 -0.00394 -0.00006 -0.00400 2.04269 R67 2.64959 -0.00095 -0.00133 0.00220 0.00086 2.65046 R68 2.04728 0.00014 0.00052 0.00010 0.00062 2.04790 R69 2.62402 -0.00070 0.00008 -0.00199 -0.00191 2.62211 R70 2.04728 0.00013 0.00018 0.00023 0.00042 2.04769 R71 2.63818 0.00026 0.00017 0.00082 0.00099 2.63917 R72 2.04770 0.00014 0.00036 0.00039 0.00075 2.04845 R73 2.73718 -0.00183 -0.00324 -0.00015 -0.00338 2.73380 R74 2.66791 -0.00051 -0.00111 -0.00268 -0.00379 2.66411 R75 2.63846 0.00003 0.00016 0.00030 0.00046 2.63892 R76 2.62852 0.00057 0.00107 -0.00020 0.00087 2.62938 R77 2.62614 0.00010 0.00049 0.00007 0.00056 2.62670 R78 2.04568 -0.00003 -0.00029 0.00056 0.00027 2.04595 R79 2.64837 -0.00001 0.00003 0.00079 0.00082 2.64918 R80 2.04754 0.00010 0.00027 0.00013 0.00041 2.04795 R81 2.62409 -0.00031 -0.00064 0.00004 -0.00060 2.62349 R82 2.04709 0.00012 0.00031 0.00017 0.00048 2.04757 R83 2.04764 0.00019 0.00041 0.00019 0.00060 2.04824 R84 2.65949 -0.00074 -0.00155 -0.00333 -0.00488 2.65461 R85 2.65215 0.00310 0.00567 0.00082 0.00648 2.65863 R86 2.62628 0.00140 0.00219 -0.00050 0.00169 2.62797 R87 2.66940 -0.00098 -0.00197 0.00130 -0.00067 2.66873 R88 2.62605 0.00006 0.00023 -0.00038 -0.00015 2.62590 R89 2.04122 0.00138 0.00154 0.00030 0.00184 2.04306 R90 2.64945 -0.00044 -0.00117 0.00140 0.00023 2.64968 R91 2.04777 0.00005 0.00014 0.00015 0.00030 2.04807 R92 2.62309 0.00020 -0.00002 0.00030 0.00028 2.62337 R93 2.04722 0.00010 0.00033 0.00020 0.00052 2.04774 R94 2.63878 -0.00002 -0.00006 0.00047 0.00041 2.63919 R95 2.04772 0.00017 0.00047 0.00022 0.00068 2.04840 R96 2.73343 -0.00048 -0.00184 -0.00089 -0.00272 2.73071 R97 2.66326 0.00197 0.00448 0.00005 0.00454 2.66780 R98 2.63750 0.00076 0.00130 -0.00035 0.00095 2.63846 R99 2.62932 -0.00010 -0.00115 0.00366 0.00251 2.63183 R100 2.62591 0.00012 0.00037 -0.00102 -0.00065 2.62526 R101 2.04602 -0.00178 -0.00341 0.00132 -0.00209 2.04392 R102 2.64887 -0.00030 -0.00054 0.00074 0.00019 2.64907 R103 2.04790 0.00002 0.00002 0.00006 0.00008 2.04799 R104 2.62526 -0.00134 -0.00218 -0.00046 -0.00264 2.62261 R105 2.04727 0.00010 0.00027 0.00025 0.00052 2.04779 R106 2.04748 0.00024 0.00070 0.00037 0.00107 2.04854 A1 2.07995 -0.00169 0.00010 0.00024 0.00024 2.08020 A2 2.07133 0.01920 0.03072 -0.00903 0.02172 2.09305 A3 2.13190 -0.01752 -0.03082 0.00881 -0.02198 2.10992 A4 2.09810 -0.00373 -0.00804 0.00074 -0.00738 2.09072 A5 2.09500 0.01717 0.03092 -0.00471 0.02625 2.12125 A6 2.08959 -0.01342 -0.02273 0.00391 -0.01877 2.07081 A7 2.11539 0.00105 0.00099 -0.00021 0.00068 2.11607 A8 2.09351 -0.00158 0.00019 -0.00066 -0.00045 2.09307 A9 2.07278 0.00051 -0.00122 0.00053 -0.00065 2.07212 A10 2.06663 0.00162 0.00527 0.00008 0.00526 2.07189 A11 2.10499 0.00037 0.00089 -0.00045 0.00048 2.10547 A12 2.11157 -0.00199 -0.00616 0.00037 -0.00575 2.10582 A13 2.11709 0.00047 -0.00119 -0.00090 -0.00221 2.11488 A14 2.07150 -0.00076 0.00059 0.00493 0.00553 2.07703 A15 2.09301 0.00030 0.00066 -0.00480 -0.00412 2.08889 A16 2.08762 0.00232 0.00324 0.00165 0.00482 2.09244 A17 2.13243 -0.00577 -0.00845 -0.00452 -0.01289 2.11954 A18 2.06207 0.00351 0.00572 0.00209 0.00787 2.06994 A19 2.19812 -0.00145 -0.00145 0.01705 0.01559 2.21371 A20 2.18898 0.00156 0.00335 -0.01764 -0.01439 2.17460 A21 1.88866 -0.00004 -0.00058 0.00134 0.00080 1.88946 A22 2.26330 -0.00079 -0.00161 0.00016 -0.00148 2.26182 A23 1.89733 0.00016 0.00007 -0.00198 -0.00191 1.89542 A24 2.12234 0.00062 0.00160 0.00191 0.00351 2.12585 A25 2.05598 -0.00061 -0.00178 -0.00132 -0.00310 2.05289 A26 2.12459 0.00024 -0.00094 -0.00209 -0.00304 2.12156 A27 2.10261 0.00037 0.00272 0.00342 0.00613 2.10874 A28 2.11799 0.00014 0.00060 0.00012 0.00072 2.11871 A29 2.07869 -0.00013 -0.00051 -0.00013 -0.00064 2.07804 A30 2.08650 -0.00001 -0.00008 0.00001 -0.00007 2.08643 A31 2.10407 0.00027 0.00094 0.00049 0.00142 2.10549 A32 2.08686 -0.00011 -0.00059 -0.00034 -0.00093 2.08593 A33 2.09226 -0.00016 -0.00035 -0.00015 -0.00050 2.09176 A34 2.07807 -0.00020 -0.00077 -0.00013 -0.00090 2.07717 A35 2.10354 0.00022 0.00142 0.00064 0.00206 2.10560 A36 2.10158 -0.00001 -0.00064 -0.00052 -0.00116 2.10041 A37 2.08789 -0.00023 -0.00058 -0.00109 -0.00168 2.08622 A38 1.86954 0.00015 0.00061 0.00117 0.00177 1.87132 A39 2.32574 0.00008 -0.00004 -0.00010 -0.00016 2.32558 A40 1.87025 -0.00036 -0.00124 -0.00276 -0.00397 1.86628 A41 2.32601 0.00023 0.00209 0.00699 0.00901 2.33503 A42 2.08642 0.00013 -0.00089 -0.00443 -0.00531 2.08111 A43 1.89800 0.00011 0.00140 0.00195 0.00332 1.90131 A44 2.25807 0.00025 -0.00178 -0.00798 -0.00988 2.24819 A45 2.12622 -0.00037 0.00014 0.00531 0.00537 2.13159 A46 2.05277 0.00026 0.00086 -0.00201 -0.00114 2.05163 A47 2.12387 -0.00034 -0.00528 -0.00766 -0.01299 2.11088 A48 2.10655 0.00008 0.00441 0.00968 0.01405 2.12060 A49 2.11827 0.00008 -0.00071 -0.00209 -0.00280 2.11547 A50 2.07724 0.00014 0.00197 0.00327 0.00524 2.08248 A51 2.08767 -0.00022 -0.00126 -0.00119 -0.00245 2.08522 A52 2.10599 -0.00020 -0.00009 0.00267 0.00255 2.10854 A53 2.08541 0.00017 0.00073 -0.00076 -0.00002 2.08538 A54 2.09173 0.00004 -0.00064 -0.00194 -0.00257 2.08916 A55 2.07620 0.00009 0.00067 0.00014 0.00080 2.07701 A56 2.10033 0.00015 0.00139 0.00197 0.00337 2.10370 A57 2.10660 -0.00024 -0.00206 -0.00211 -0.00417 2.10243 A58 2.20267 -0.00049 -0.00855 -0.00465 -0.01323 2.18944 A59 2.18380 0.00075 0.00954 0.00547 0.01498 2.19878 A60 1.89671 -0.00027 -0.00100 -0.00083 -0.00184 1.89487 A61 2.25655 -0.00029 -0.00070 0.00062 -0.00008 2.25647 A62 1.89482 0.00036 0.00130 0.00045 0.00175 1.89658 A63 2.13171 -0.00006 -0.00060 -0.00115 -0.00175 2.12996 A64 2.04923 0.00017 0.00083 0.00097 0.00179 2.05102 A65 2.12302 -0.00028 -0.00140 -0.00077 -0.00217 2.12085 A66 2.11093 0.00010 0.00057 -0.00019 0.00038 2.11131 A67 2.11843 -0.00003 -0.00031 -0.00023 -0.00055 2.11788 A68 2.07954 -0.00001 -0.00007 -0.00006 -0.00014 2.07941 A69 2.08521 0.00004 0.00039 0.00030 0.00068 2.08589 A70 2.10797 -0.00013 -0.00036 -0.00035 -0.00071 2.10726 A71 2.08514 0.00005 0.00013 0.00017 0.00030 2.08544 A72 2.09008 0.00008 0.00023 0.00018 0.00041 2.09048 A73 2.07700 0.00000 0.00017 0.00018 0.00034 2.07734 A74 2.10421 -0.00004 -0.00050 -0.00015 -0.00065 2.10356 A75 2.10198 0.00004 0.00033 -0.00003 0.00030 2.10228 A76 2.08203 0.00005 0.00025 0.00057 0.00082 2.08285 A77 1.86914 -0.00007 -0.00074 -0.00002 -0.00076 1.86838 A78 2.33200 0.00002 0.00050 -0.00056 -0.00006 2.33193 A79 1.86772 0.00007 0.00063 0.00061 0.00124 1.86897 A80 2.33393 -0.00020 -0.00136 -0.00138 -0.00274 2.33120 A81 2.08151 0.00013 0.00073 0.00078 0.00151 2.08302 A82 1.89637 -0.00009 -0.00018 -0.00022 -0.00041 1.89596 A83 2.25464 0.00029 0.00108 0.00104 0.00211 2.25675 A84 2.13208 -0.00020 -0.00089 -0.00086 -0.00175 2.13033 A85 2.05005 -0.00010 -0.00005 0.00028 0.00023 2.05029 A86 2.12150 0.00013 0.00007 -0.00038 -0.00031 2.12119 A87 2.11163 -0.00004 -0.00002 0.00010 0.00008 2.11171 A88 2.11752 0.00013 0.00058 0.00017 0.00075 2.11827 A89 2.07947 -0.00002 0.00002 -0.00006 -0.00003 2.07943 A90 2.08620 -0.00012 -0.00060 -0.00011 -0.00072 2.08548 A91 2.10786 0.00004 -0.00021 -0.00022 -0.00043 2.10742 A92 2.08479 0.00002 0.00045 0.00025 0.00070 2.08549 A93 2.09054 -0.00007 -0.00024 -0.00003 -0.00027 2.09027 A94 2.07732 -0.00001 -0.00017 -0.00016 -0.00033 2.07699 A95 2.10235 0.00003 -0.00002 -0.00007 -0.00009 2.10225 A96 2.10352 -0.00002 0.00019 0.00023 0.00042 2.10394 A97 2.17863 0.00763 0.01935 -0.00244 0.01692 2.19554 A98 2.20627 -0.00569 -0.01506 0.00213 -0.01291 2.19336 A99 1.89210 -0.00208 -0.00426 -0.00048 -0.00480 1.88730 A100 2.25057 0.00307 0.00692 0.00370 0.01060 2.26117 A101 1.89815 -0.00018 0.00095 -0.00183 -0.00091 1.89724 A102 2.13353 -0.00292 -0.00805 -0.00219 -0.01024 2.12329 A103 2.05045 0.00130 0.00363 -0.00006 0.00356 2.05401 A104 2.10811 0.00173 0.01115 0.00339 0.01454 2.12265 A105 2.12463 -0.00302 -0.01478 -0.00332 -0.01810 2.10652 A106 2.11452 0.00088 0.00324 0.00130 0.00453 2.11905 A107 2.08294 -0.00056 -0.00413 -0.00067 -0.00479 2.07815 A108 2.08572 -0.00032 0.00088 -0.00063 0.00026 2.08597 A109 2.11062 -0.00105 -0.00510 -0.00103 -0.00613 2.10449 A110 2.08419 0.00045 0.00212 0.00070 0.00282 2.08701 A111 2.08833 0.00059 0.00297 0.00031 0.00327 2.09160 A112 2.07690 0.00007 0.00000 -0.00007 -0.00007 2.07683 A113 2.10295 0.00001 0.00176 -0.00016 0.00160 2.10455 A114 2.10329 -0.00009 -0.00177 0.00021 -0.00156 2.10173 A115 2.07989 0.00170 0.00623 0.00177 0.00798 2.08787 A116 1.86764 0.00071 0.00176 0.00096 0.00269 1.87033 A117 2.33521 -0.00242 -0.00807 -0.00298 -0.01106 2.32415 A118 1.87075 -0.00003 -0.00082 0.00099 0.00014 1.87090 A119 2.32869 -0.00074 -0.00287 -0.00211 -0.00498 2.32370 A120 2.08374 0.00078 0.00368 0.00110 0.00476 2.08850 A121 1.89547 0.00154 0.00233 -0.00031 0.00198 1.89745 A122 2.26058 -0.00076 0.00064 -0.00013 0.00054 2.26113 A123 2.12694 -0.00078 -0.00295 0.00045 -0.00250 2.12445 A124 2.05394 0.00018 0.00023 -0.00074 -0.00053 2.05341 A125 2.12232 -0.00002 0.00173 -0.00021 0.00152 2.12384 A126 2.10693 -0.00017 -0.00196 0.00096 -0.00100 2.10594 A127 2.11738 0.00013 0.00120 0.00045 0.00164 2.11902 A128 2.07955 -0.00014 -0.00136 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-0.00565 D185 0.00971 0.00022 0.00059 0.00310 0.00370 0.01341 D186 -3.12179 0.00050 0.00132 0.00538 0.00669 -3.11510 D187 -3.14139 -0.00016 -0.00149 0.00100 -0.00048 3.14132 D188 0.01029 0.00012 -0.00076 0.00328 0.00252 0.01281 D189 0.01080 0.00032 0.00102 0.00264 0.00365 0.01445 D190 -3.09397 0.00086 0.00421 0.01270 0.01687 -3.07709 D191 -3.14089 0.00003 0.00031 0.00036 0.00068 -3.14021 D192 0.03754 0.00058 0.00350 0.01042 0.01390 0.05144 D193 -0.00438 0.00010 -0.00016 -0.00074 -0.00086 -0.00524 D194 3.14084 0.00044 0.00283 0.00709 0.00990 -3.13245 D195 3.10359 -0.00037 -0.00296 -0.00990 -0.01277 3.09082 D196 -0.03438 -0.00004 0.00002 -0.00207 -0.00201 -0.03639 D197 0.02407 0.00069 0.00079 0.01097 0.01177 0.03584 D198 -3.13650 0.00052 0.00177 0.01146 0.01323 -3.12326 D199 -3.12055 0.00040 -0.00173 0.00444 0.00272 -3.11783 D200 0.00207 0.00023 -0.00075 0.00493 0.00418 0.00625 D201 3.13261 -0.00050 -0.00340 -0.00986 -0.01323 3.11938 D202 -0.00614 -0.00037 -0.00437 -0.00905 -0.01340 -0.01954 D203 -0.00501 -0.00013 -0.00011 -0.00128 -0.00139 -0.00640 D204 3.13943 0.00000 -0.00108 -0.00047 -0.00156 3.13787 D205 3.12125 -0.00033 0.00232 -0.00384 -0.00152 3.11973 D206 -0.02012 -0.00028 0.00359 -0.00603 -0.00245 -0.02256 D207 0.00296 -0.00015 0.00111 -0.00444 -0.00332 -0.00035 D208 -3.13840 -0.00010 0.00238 -0.00664 -0.00425 3.14054 D209 -0.00510 -0.00003 -0.00064 0.00043 -0.00022 -0.00532 D210 3.13911 -0.00001 -0.00235 0.00230 -0.00005 3.13906 D211 3.13627 -0.00008 -0.00190 0.00260 0.00070 3.13697 D212 -0.00271 -0.00006 -0.00361 0.00448 0.00087 -0.00184 D213 0.00222 0.00013 -0.00019 0.00312 0.00292 0.00514 D214 -3.13804 -0.00002 -0.00165 0.00182 0.00017 -3.13787 D215 3.14119 0.00010 0.00152 0.00123 0.00275 -3.13925 D216 0.00092 -0.00005 0.00006 -0.00006 -0.00000 0.00092 D217 0.00295 -0.00005 0.00056 -0.00263 -0.00207 0.00089 D218 -3.14149 -0.00018 0.00153 -0.00344 -0.00191 3.13979 D219 -3.13997 0.00010 0.00202 -0.00133 0.00069 -3.13928 D220 -0.00123 -0.00003 0.00299 -0.00214 0.00085 -0.00037 D221 0.04360 -0.00015 -0.00409 -0.00452 -0.00858 0.03502 D222 3.13897 0.00041 0.00122 0.00414 0.00538 -3.13884 D223 -3.09085 -0.00188 -0.00903 -0.00549 -0.01451 -3.10536 D224 0.00451 -0.00132 -0.00372 0.00317 -0.00055 0.00396 D225 3.13945 -0.00023 0.00272 -0.00212 0.00063 3.14007 D226 0.03513 -0.00025 0.00399 -0.00869 -0.00468 0.03045 D227 -0.00920 0.00141 0.00757 -0.00108 0.00649 -0.00271 D228 -3.11352 0.00140 0.00884 -0.00765 0.00118 -3.11234 D229 3.11590 -0.00003 0.00275 -0.00248 0.00026 3.11615 D230 -0.01409 -0.00022 0.00045 -0.00935 -0.00890 -0.02299 D231 0.02561 -0.00066 -0.00317 -0.01205 -0.01523 0.01038 D232 -3.10437 -0.00085 -0.00548 -0.01892 -0.02439 -3.12876 D233 -3.12551 0.00036 -0.00066 0.00676 0.00608 -3.11943 D234 0.00174 0.00073 -0.00141 -0.00397 -0.00538 -0.00364 D235 -0.02552 0.00080 0.00401 0.01451 0.01853 -0.00699 D236 3.10173 0.00117 0.00326 0.00379 0.00707 3.10879 D237 -0.00844 0.00011 0.00065 0.00113 0.00178 -0.00666 D238 3.13820 0.00008 -0.00102 0.00342 0.00240 3.14059 D239 3.12170 0.00029 0.00291 0.00790 0.01081 3.13251 D240 -0.01486 0.00026 0.00124 0.01019 0.01143 -0.00342 D241 -0.00907 0.00033 0.00109 0.00748 0.00857 -0.00050 D242 3.14007 0.00001 0.00116 0.00720 0.00837 -3.13475 D243 3.12745 0.00037 0.00277 0.00518 0.00796 3.13541 D244 -0.00659 0.00004 0.00284 0.00491 0.00775 0.00117 D245 0.00942 -0.00019 -0.00029 -0.00506 -0.00535 0.00407 D246 -3.12410 -0.00051 -0.00305 -0.00245 -0.00551 -3.12960 D247 -3.13975 0.00013 -0.00036 -0.00479 -0.00514 3.13830 D248 0.00992 -0.00018 -0.00313 -0.00217 -0.00530 0.00462 D249 0.00740 -0.00035 -0.00218 -0.00564 -0.00782 -0.00042 D250 -3.11542 -0.00083 -0.00118 0.00839 0.00721 -3.10821 D251 3.14096 -0.00004 0.00056 -0.00827 -0.00771 3.13325 D252 0.01814 -0.00052 0.00157 0.00577 0.00732 0.02546 D253 -0.00727 0.00013 0.00596 0.00326 0.00922 0.00195 D254 3.12565 -0.00043 -0.00096 -0.00774 -0.00870 3.11695 D255 3.11727 0.00056 0.00504 -0.00949 -0.00445 3.11282 D256 -0.03300 -0.00000 -0.00187 -0.02049 -0.02237 -0.05536 D257 0.01017 -0.00095 -0.00835 -0.00136 -0.00971 0.00046 D258 3.11782 -0.00082 -0.00919 0.00461 -0.00461 3.11321 D259 -3.12416 -0.00047 -0.00250 0.00783 0.00535 -3.11881 D260 -0.01651 -0.00034 -0.00334 0.01380 0.01045 -0.00606 D261 -3.12822 0.00076 0.00823 0.00645 0.01468 -3.11354 D262 0.00836 0.00057 0.00868 0.00447 0.01314 0.02151 D263 0.00383 0.00014 0.00061 -0.00564 -0.00504 -0.00121 D264 3.14041 -0.00005 0.00106 -0.00763 -0.00657 3.13384 D265 3.11787 0.00032 0.00207 -0.00380 -0.00171 3.11616 D266 -0.01672 0.00031 0.00460 -0.01187 -0.00726 -0.02397 D267 0.01769 0.00028 0.00341 -0.01107 -0.00765 0.01004 D268 -3.11689 0.00026 0.00594 -0.01913 -0.01320 -3.13009 D269 -0.00674 -0.00004 -0.00087 0.00056 -0.00029 -0.00704 D270 3.13883 -0.00010 -0.00139 0.00320 0.00183 3.14067 D271 3.12789 -0.00002 -0.00334 0.00857 0.00522 3.13311 D272 -0.00972 -0.00007 -0.00386 0.01121 0.00735 -0.00237 D273 -0.00545 -0.00017 -0.00186 0.00732 0.00546 0.00001 D274 3.14057 0.00003 0.00069 0.00715 0.00784 -3.13478 D275 3.13213 -0.00011 -0.00133 0.00466 0.00334 3.13547 D276 -0.00504 0.00009 0.00122 0.00449 0.00572 0.00068 D277 0.00684 0.00011 0.00194 -0.00461 -0.00267 0.00417 D278 -3.12971 0.00031 0.00148 -0.00263 -0.00117 -3.13088 D279 -3.13919 -0.00009 -0.00062 -0.00444 -0.00505 3.13894 D280 0.00744 0.00010 -0.00109 -0.00246 -0.00355 0.00389 Item Value Threshold Converged? Maximum Force 0.019205 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.811724 0.001800 NO RMS Displacement 0.126937 0.001200 NO Predicted change in Energy=-1.357322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656521 -0.019502 -0.018413 2 6 0 -0.039751 1.191511 -0.207661 3 6 0 -1.448966 1.193604 -0.224952 4 6 0 -2.177658 0.016574 -0.036895 5 6 0 -1.482106 -1.178304 0.167057 6 6 0 -0.074352 -1.210505 0.172061 7 7 0 0.572559 -2.437396 0.434884 8 6 0 0.605818 -3.568843 -0.399810 9 6 0 0.104907 -3.736196 -1.687356 10 6 0 0.294398 -4.971140 -2.297280 11 6 0 0.971947 -6.011151 -1.645652 12 6 0 1.469687 -5.835937 -0.361059 13 6 0 1.284571 -4.606662 0.275241 14 6 0 1.643201 -4.103595 1.584236 15 6 0 1.177182 -2.773571 1.655140 16 6 0 1.269349 -2.018564 2.819502 17 6 0 1.892816 -2.601137 3.915081 18 6 0 2.396872 -3.909365 3.854204 19 6 0 2.267532 -4.668133 2.698979 20 1 0 2.636706 -5.686751 2.666389 21 1 0 2.880149 -4.335815 4.725372 22 1 0 1.985500 -2.036355 4.835146 23 1 0 0.857037 -1.018579 2.868756 24 1 0 1.992878 -6.640201 0.143128 25 1 0 1.106254 -6.960047 -2.151306 26 1 0 -0.089450 -5.128229 -3.298592 27 1 0 -0.416393 -2.937871 -2.200888 28 6 0 -2.218973 -2.367669 0.464910 29 7 0 -2.814640 -3.321577 0.717957 30 7 0 -3.587080 0.034821 -0.048060 31 6 0 -4.403529 0.445259 1.015620 32 6 0 -4.041233 0.901434 2.279168 33 6 0 -5.064285 1.234787 3.159334 34 6 0 -6.411713 1.112406 2.791472 35 6 0 -6.764013 0.647811 1.530925 36 6 0 -5.754621 0.305927 0.628274 37 6 0 -5.757367 -0.208554 -0.724913 38 6 0 -4.407685 -0.368400 -1.110924 39 6 0 -4.050654 -0.836696 -2.371185 40 6 0 -5.078223 -1.158801 -3.250553 41 6 0 -6.424075 -1.014169 -2.884793 42 6 0 -6.770809 -0.539055 -1.626734 43 1 0 -7.812232 -0.423547 -1.349249 44 1 0 -7.200579 -1.274781 -3.594172 45 1 0 -4.830714 -1.527950 -4.238976 46 1 0 -3.013128 -0.946999 -2.661494 47 1 0 -7.806826 0.547812 1.252648 48 1 0 -7.184936 1.380963 3.501475 49 1 0 -4.811863 1.594975 4.149883 50 1 0 -3.002733 0.994107 2.571185 51 6 0 -2.157200 2.400883 -0.520184 52 7 0 -2.727565 3.366868 -0.785623 53 7 0 0.640330 2.407572 -0.418793 54 6 0 1.315315 2.779436 -1.596174 55 6 0 1.484589 2.071280 -2.781706 56 6 0 2.178638 2.693574 -3.811845 57 6 0 2.680971 3.995679 -3.672700 58 6 0 2.480468 4.707932 -2.498893 59 6 0 1.784200 4.102723 -1.450371 60 6 0 1.349305 4.569065 -0.151823 61 6 0 0.624773 3.518438 0.447127 62 6 0 0.046297 3.653001 1.705411 63 6 0 0.205953 4.867548 2.362260 64 6 0 0.928768 5.920902 1.784963 65 6 0 1.503254 5.778467 0.529165 66 1 0 2.061056 6.592303 0.080470 67 1 0 1.037145 6.853653 2.325578 68 1 0 -0.237452 4.997475 3.342553 69 1 0 -0.510824 2.846106 2.164448 70 1 0 2.847427 5.723144 -2.400301 71 1 0 3.219133 4.452057 -4.495056 72 1 0 2.329673 2.159662 -4.742725 73 1 0 1.089991 1.072718 -2.906619 74 7 0 2.071015 -0.029253 -0.028838 75 6 0 2.890265 -0.633157 -0.997075 76 6 0 2.537786 -1.310741 -2.159216 77 6 0 3.561682 -1.790274 -2.967038 78 6 0 4.908910 -1.593910 -2.631719 79 6 0 5.255682 -0.909271 -1.474917 80 6 0 4.242014 -0.422677 -0.646546 81 6 0 4.249590 0.342585 0.579187 82 6 0 2.902477 0.569977 0.934969 83 6 0 2.563751 1.257555 2.097778 84 6 0 3.597464 1.727707 2.897995 85 6 0 4.940071 1.513144 2.556695 86 6 0 5.272255 0.819912 1.401210 87 1 0 6.311014 0.646466 1.144215 88 1 0 5.723228 1.887297 3.205513 89 1 0 3.357812 2.266372 3.807344 90 1 0 1.532415 1.423949 2.377981 91 1 0 6.297569 -0.748579 -1.222659 92 1 0 5.683817 -1.974937 -3.286368 93 1 0 3.310234 -2.322211 -3.877214 94 1 0 1.503358 -1.462305 -2.434620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530457 0.0435774 0.0334432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.4520215057 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.4338245024 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.74D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.003855 0.004247 0.003260 Ang= -0.76 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999592 -0.003414 0.002985 -0.028190 Ang= -3.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160045248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 4795 4548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 5537 3452. Error on total polarization charges = 0.09907 SCF Done: E(RB3LYP) = -2482.49689781 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.42 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107530 0.000312023 0.001918078 2 6 0.002403722 -0.000268510 -0.000222473 3 6 -0.001153422 0.000126976 0.000659798 4 6 -0.000118012 -0.000612459 0.000406708 5 6 -0.001559242 0.000010347 -0.001266085 6 6 0.000505410 -0.000305815 0.000907254 7 7 -0.000319708 -0.000160516 0.000809563 8 6 0.000119515 0.001011897 -0.000012445 9 6 0.000339982 -0.000417235 -0.000340213 10 6 0.000076040 0.000371796 -0.000059634 11 6 -0.000116337 0.000082828 -0.000232920 12 6 0.000117713 0.000152443 0.000339272 13 6 -0.000214033 -0.000651918 -0.000326230 14 6 -0.000101185 0.000582890 0.000147739 15 6 0.001098973 0.000042991 -0.000845940 16 6 0.000248251 0.000448911 0.001322010 17 6 -0.000631927 -0.001107505 -0.000503022 18 6 0.000094894 0.000754376 -0.000549405 19 6 -0.000226405 -0.000341809 0.000463405 20 1 0.000141285 0.000055286 0.000126019 21 1 0.000122294 0.000120665 0.000024232 22 1 0.000077398 0.000073918 -0.000003300 23 1 -0.001402527 -0.000455059 -0.001048517 24 1 0.000086639 -0.000022199 0.000099743 25 1 0.000048319 0.000049187 -0.000056571 26 1 -0.000024290 -0.000031835 -0.000092161 27 1 0.000060605 -0.000352726 -0.000119343 28 6 0.001293425 -0.002506238 0.000103300 29 7 -0.001395971 0.002650445 0.000548137 30 7 0.001172864 0.000146511 -0.000801217 31 6 0.000239544 -0.000221332 -0.000226998 32 6 -0.000169833 -0.000030491 0.000195890 33 6 0.000109775 0.000073447 0.000024088 34 6 -0.000026916 -0.000017810 0.000064123 35 6 -0.000001043 -0.000132051 -0.000099536 36 6 -0.000030938 0.000234391 0.000079105 37 6 -0.000177568 -0.000229713 -0.000174391 38 6 0.000083575 0.000287594 0.000060417 39 6 -0.000246632 -0.000026890 0.000018151 40 6 0.000093016 -0.000052759 -0.000001553 41 6 -0.000068565 -0.000042294 0.000051137 42 6 0.000038690 0.000101036 0.000176372 43 1 -0.000081094 -0.000034083 0.000013385 44 1 -0.000077692 0.000031383 -0.000025452 45 1 -0.000001552 0.000021235 -0.000049125 46 1 0.000102352 -0.000088753 -0.000023027 47 1 -0.000080552 0.000041339 0.000014915 48 1 -0.000057176 -0.000028829 0.000058461 49 1 0.000026288 -0.000046424 0.000082869 50 1 0.000035198 0.000039183 -0.000049903 51 6 0.000789881 0.002699852 0.001411296 52 7 -0.001341582 -0.002705466 -0.001011172 53 7 0.000193956 0.002504701 0.000858215 54 6 0.000358726 -0.000063178 -0.000441975 55 6 -0.000081654 -0.000291487 -0.001240960 56 6 -0.000599607 0.000896365 0.000533727 57 6 0.000141793 -0.000984164 0.000417444 58 6 0.000172080 0.000187327 -0.000475529 59 6 -0.000012861 0.000370437 0.000030670 60 6 -0.000295425 0.000824495 0.000636470 61 6 -0.000049786 -0.001494430 0.000213250 62 6 0.000138006 -0.000019930 -0.000046973 63 6 -0.000028760 -0.000053900 -0.000076889 64 6 0.000015513 -0.000123877 -0.000040582 65 6 0.000061213 -0.000162475 -0.000163239 66 1 0.000071018 0.000004121 -0.000124867 67 1 0.000036009 -0.000037775 0.000049531 68 1 0.000028269 0.000109828 0.000071374 69 1 -0.000104317 0.000312415 0.000118603 70 1 0.000059981 -0.000125066 -0.000072428 71 1 0.000090716 -0.000106174 -0.000015507 72 1 0.000069416 0.000062625 0.000007164 73 1 0.000123295 -0.000156922 -0.000363610 74 7 0.001111604 0.000188265 -0.002526162 75 6 -0.000269157 -0.001000433 -0.000427929 76 6 0.000284510 0.000307804 0.000438799 77 6 -0.000599588 0.000289725 0.000102772 78 6 0.000365493 -0.000155559 0.000042881 79 6 0.000155244 -0.000121896 0.000382194 80 6 -0.000104957 0.000896737 0.001116618 81 6 0.000360983 -0.000904598 -0.000833852 82 6 0.000195443 0.000485659 -0.000499066 83 6 0.000411203 -0.001130349 0.001009094 84 6 -0.000434499 -0.000275360 -0.000158847 85 6 0.000089444 0.000149613 -0.000088279 86 6 -0.000569922 0.000178862 -0.000298468 87 1 0.000192839 -0.000081014 0.000207243 88 1 0.000080073 0.000105862 0.000112967 89 1 0.000133682 0.000049475 0.000086844 90 1 -0.000671841 -0.000533542 -0.000037621 91 1 0.000166054 0.000073621 -0.000228921 92 1 0.000056371 -0.000123584 -0.000119632 93 1 0.000047379 -0.000023822 -0.000092237 94 1 -0.000181858 0.000339368 -0.000047119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705466 RMS 0.000617058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171998 RMS 0.000531109 Search for a local minimum. Step number 35 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 35 33 DE= 5.07D-04 DEPred=-1.36D-05 R=-3.73D+01 Trust test=-3.73D+01 RLast= 2.26D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 ITU= 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98802. Iteration 1 RMS(Cart)= 0.10259659 RMS(Int)= 0.00133900 Iteration 2 RMS(Cart)= 0.00411625 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 0.00194 0.00348 0.00000 0.00348 2.66737 R2 2.66508 -0.00027 0.00219 0.00000 0.00219 2.66727 R3 2.67314 -0.00085 -0.00165 0.00000 -0.00165 2.67149 R4 2.66323 -0.00127 -0.00209 0.00000 -0.00209 2.66115 R5 2.66303 0.00122 0.00228 0.00000 0.00228 2.66532 R6 2.64005 0.00042 0.00033 0.00000 0.00033 2.64038 R7 2.70322 -0.00019 -0.00040 0.00000 -0.00040 2.70282 R8 2.64097 -0.00014 -0.00071 0.00000 -0.00071 2.64026 R9 2.66373 0.00088 0.00296 0.00000 0.00296 2.66668 R10 2.66098 -0.00134 -0.00042 0.00000 -0.00042 2.66057 R11 2.70322 -0.00032 -0.00050 0.00000 -0.00050 2.70272 R12 2.66768 0.00018 -0.00232 0.00000 -0.00232 2.66536 R13 2.65773 -0.00065 0.00173 0.00000 0.00173 2.65946 R14 2.65074 0.00178 0.00417 0.00000 0.00417 2.65491 R15 2.62984 -0.00021 -0.00017 0.00000 -0.00017 2.62967 R16 2.66811 -0.00011 -0.00087 0.00000 -0.00087 2.66724 R17 2.62733 -0.00046 -0.00075 0.00000 -0.00075 2.62658 R18 2.04649 -0.00029 -0.00115 0.00000 -0.00115 2.04533 R19 2.64920 -0.00023 -0.00074 0.00000 -0.00074 2.64846 R20 2.04810 -0.00010 -0.00027 0.00000 -0.00027 2.04783 R21 2.62435 -0.00048 -0.00091 0.00000 -0.00091 2.62345 R22 2.04766 -0.00008 -0.00024 0.00000 -0.00024 2.04742 R23 2.63904 -0.00011 -0.00039 0.00000 -0.00039 2.63864 R24 2.04822 -0.00007 -0.00017 0.00000 -0.00017 2.04805 R25 2.73532 -0.00049 -0.00123 0.00000 -0.00123 2.73409 R26 2.66657 0.00047 0.00070 0.00000 0.00070 2.66727 R27 2.63963 -0.00005 -0.00119 0.00000 -0.00119 2.63844 R28 2.62819 0.00061 -0.00164 0.00000 -0.00164 2.62655 R29 2.62420 0.00078 0.00261 0.00000 0.00261 2.62681 R30 2.04615 -0.00093 -0.00284 0.00000 -0.00284 2.04330 R31 2.65184 -0.00111 -0.00338 0.00000 -0.00338 2.64846 R32 2.04762 0.00004 0.00016 0.00000 0.00016 2.04778 R33 2.62325 0.00007 0.00090 0.00000 0.00090 2.62415 R34 2.04785 -0.00012 -0.00037 0.00000 -0.00037 2.04748 R35 2.04836 -0.00010 -0.00031 0.00000 -0.00031 2.04804 R36 2.17835 -0.00303 -0.00234 0.00000 -0.00234 2.17601 R37 2.64997 -0.00007 -0.00183 0.00000 -0.00183 2.64815 R38 2.64944 -0.00028 -0.00131 0.00000 -0.00131 2.64812 R39 2.62931 -0.00018 -0.00065 0.00000 -0.00065 2.62865 R40 2.66907 0.00009 0.00046 0.00000 0.00046 2.66953 R41 2.62696 0.00001 0.00022 0.00000 0.00022 2.62717 R42 2.04610 -0.00002 -0.00006 0.00000 -0.00006 2.04603 R43 2.64957 -0.00007 -0.00011 0.00000 -0.00011 2.64946 R44 2.04810 -0.00010 -0.00023 0.00000 -0.00023 2.04787 R45 2.62457 -0.00016 -0.00016 0.00000 -0.00016 2.62441 R46 2.04763 -0.00009 -0.00021 0.00000 -0.00021 2.04743 R47 2.63922 -0.00016 -0.00027 0.00000 -0.00027 2.63895 R48 2.04832 -0.00008 -0.00019 0.00000 -0.00019 2.04813 R49 2.73574 0.00005 0.00023 0.00000 0.00023 2.73597 R50 2.66993 -0.00038 -0.00046 0.00000 -0.00046 2.66948 R51 2.63857 0.00012 0.00038 0.00000 0.00038 2.63895 R52 2.62871 0.00006 -0.00002 0.00000 -0.00002 2.62869 R53 2.62729 -0.00008 -0.00011 0.00000 -0.00011 2.62718 R54 2.04659 -0.00009 -0.00050 0.00000 -0.00050 2.04609 R55 2.64967 -0.00015 -0.00020 0.00000 -0.00020 2.64947 R56 2.04799 -0.00005 -0.00012 0.00000 -0.00012 2.04787 R57 2.62439 0.00004 0.00004 0.00000 0.00004 2.62443 R58 2.04763 -0.00008 -0.00020 0.00000 -0.00020 2.04743 R59 2.04833 -0.00009 -0.00020 0.00000 -0.00020 2.04813 R60 2.17844 -0.00316 -0.00242 0.00000 -0.00242 2.17602 R61 2.65916 -0.00153 -0.00375 0.00000 -0.00375 2.65541 R62 2.66182 -0.00081 -0.00194 0.00000 -0.00194 2.65988 R63 2.62911 -0.00091 -0.00272 0.00000 -0.00272 2.62640 R64 2.66726 -0.00019 0.00024 0.00000 0.00024 2.66750 R65 2.62539 0.00054 0.00153 0.00000 0.00153 2.62691 R66 2.04269 0.00016 0.00005 0.00000 0.00005 2.04273 R67 2.65046 -0.00070 -0.00218 0.00000 -0.00218 2.64828 R68 2.04790 -0.00003 -0.00009 0.00000 -0.00009 2.04781 R69 2.62211 0.00072 0.00196 0.00000 0.00196 2.62408 R70 2.04769 -0.00010 -0.00023 0.00000 -0.00023 2.04746 R71 2.63917 -0.00022 -0.00082 0.00000 -0.00082 2.63836 R72 2.04845 -0.00014 -0.00038 0.00000 -0.00038 2.04806 R73 2.73380 -0.00008 0.00012 0.00000 0.00012 2.73392 R74 2.66411 0.00084 0.00265 0.00000 0.00265 2.66676 R75 2.63892 -0.00007 -0.00030 0.00000 -0.00030 2.63863 R76 2.62938 0.00004 0.00021 0.00000 0.00021 2.62959 R77 2.62670 -0.00006 -0.00006 0.00000 -0.00006 2.62664 R78 2.04595 -0.00034 -0.00055 0.00000 -0.00055 2.04540 R79 2.64918 -0.00018 -0.00078 0.00000 -0.00078 2.64840 R80 2.04795 -0.00005 -0.00013 0.00000 -0.00013 2.04781 R81 2.62349 -0.00009 -0.00005 0.00000 -0.00005 2.62344 R82 2.04757 -0.00006 -0.00016 0.00000 -0.00016 2.04741 R83 2.04824 -0.00008 -0.00019 0.00000 -0.00019 2.04805 R84 2.65461 0.00032 0.00329 0.00000 0.00329 2.65790 R85 2.65863 -0.00047 -0.00078 0.00000 -0.00078 2.65785 R86 2.62797 -0.00000 0.00050 0.00000 0.00050 2.62847 R87 2.66873 -0.00045 -0.00129 0.00000 -0.00129 2.66744 R88 2.62590 0.00008 0.00037 0.00000 0.00037 2.62627 R89 2.04306 -0.00024 -0.00029 0.00000 -0.00029 2.04277 R90 2.64968 -0.00047 -0.00138 0.00000 -0.00138 2.64829 R91 2.04807 -0.00005 -0.00015 0.00000 -0.00015 2.04792 R92 2.62337 -0.00007 -0.00030 0.00000 -0.00030 2.62307 R93 2.04774 -0.00007 -0.00020 0.00000 -0.00020 2.04755 R94 2.63919 -0.00015 -0.00046 0.00000 -0.00046 2.63873 R95 2.04840 -0.00010 -0.00021 0.00000 -0.00021 2.04819 R96 2.73071 0.00024 0.00087 0.00000 0.00087 2.73157 R97 2.66780 0.00011 -0.00004 0.00000 -0.00004 2.66775 R98 2.63846 0.00027 0.00034 0.00000 0.00034 2.63880 R99 2.63183 -0.00164 -0.00362 0.00000 -0.00362 2.62821 R100 2.62526 0.00024 0.00101 0.00000 0.00101 2.62627 R101 2.04392 -0.00071 -0.00132 0.00000 -0.00132 2.04261 R102 2.64907 -0.00014 -0.00072 0.00000 -0.00072 2.64834 R103 2.04799 -0.00002 -0.00006 0.00000 -0.00006 2.04793 R104 2.62261 -0.00004 0.00045 0.00000 0.00045 2.62306 R105 2.04779 -0.00009 -0.00025 0.00000 -0.00025 2.04755 R106 2.04854 -0.00012 -0.00036 0.00000 -0.00036 2.04818 A1 2.08020 -0.00031 -0.00014 0.00000 -0.00014 2.08006 A2 2.09305 0.00317 0.00901 0.00000 0.00901 2.10206 A3 2.10992 -0.00286 -0.00886 0.00000 -0.00886 2.10106 A4 2.09072 -0.00031 -0.00068 0.00000 -0.00068 2.09004 A5 2.12125 0.00156 0.00473 0.00000 0.00473 2.12598 A6 2.07081 -0.00127 -0.00400 0.00000 -0.00400 2.06681 A7 2.11607 0.00028 0.00031 0.00000 0.00031 2.11638 A8 2.09307 -0.00054 0.00062 0.00000 0.00062 2.09369 A9 2.07212 0.00026 -0.00056 0.00000 -0.00056 2.07156 A10 2.07189 -0.00030 0.00003 0.00000 0.00003 2.07192 A11 2.10547 0.00035 0.00040 0.00000 0.00040 2.10587 A12 2.10582 -0.00005 -0.00043 0.00000 -0.00043 2.10539 A13 2.11488 0.00046 0.00100 0.00000 0.00100 2.11588 A14 2.07703 -0.00045 -0.00488 0.00000 -0.00488 2.07215 A15 2.08889 0.00005 0.00472 0.00000 0.00472 2.09361 A16 2.09244 0.00016 -0.00156 0.00000 -0.00155 2.09089 A17 2.11954 0.00070 0.00436 0.00000 0.00436 2.12390 A18 2.06994 -0.00086 -0.00210 0.00000 -0.00210 2.06783 A19 2.21371 -0.00247 -0.01683 0.00000 -0.01683 2.19687 A20 2.17460 0.00255 0.01754 0.00000 0.01754 2.19213 A21 1.88946 -0.00010 -0.00136 0.00000 -0.00136 1.88810 A22 2.26182 -0.00021 -0.00014 0.00000 -0.00014 2.26168 A23 1.89542 0.00046 0.00196 0.00000 0.00196 1.89738 A24 2.12585 -0.00025 -0.00188 0.00000 -0.00188 2.12397 A25 2.05289 0.00022 0.00129 0.00000 0.00129 2.05418 A26 2.12156 0.00002 0.00207 0.00000 0.00207 2.12363 A27 2.10874 -0.00024 -0.00336 0.00000 -0.00336 2.10538 A28 2.11871 -0.00001 -0.00012 0.00000 -0.00012 2.11860 A29 2.07804 0.00006 0.00013 0.00000 0.00013 2.07817 A30 2.08643 -0.00004 -0.00001 0.00000 -0.00001 2.08642 A31 2.10549 -0.00003 -0.00048 0.00000 -0.00048 2.10502 A32 2.08593 0.00003 0.00033 0.00000 0.00033 2.08626 A33 2.09176 -0.00000 0.00015 0.00000 0.00015 2.09191 A34 2.07717 0.00007 0.00012 0.00000 0.00012 2.07729 A35 2.10560 -0.00013 -0.00063 0.00000 -0.00063 2.10497 A36 2.10041 0.00006 0.00051 0.00000 0.00051 2.10092 A37 2.08622 0.00001 0.00108 0.00000 0.00108 2.08730 A38 1.87132 -0.00005 -0.00115 0.00000 -0.00115 1.87017 A39 2.32558 0.00004 0.00012 0.00000 0.00012 2.32570 A40 1.86628 0.00050 0.00270 0.00000 0.00270 1.86898 A41 2.33503 -0.00120 -0.00683 0.00000 -0.00683 2.32819 A42 2.08111 0.00070 0.00436 0.00000 0.00436 2.08547 A43 1.90131 -0.00081 -0.00189 0.00000 -0.00189 1.89943 A44 2.24819 0.00208 0.00799 0.00000 0.00800 2.25618 A45 2.13159 -0.00124 -0.00517 0.00000 -0.00516 2.12643 A46 2.05163 0.00031 0.00198 0.00000 0.00198 2.05361 A47 2.11088 0.00126 0.00760 0.00000 0.00760 2.11847 A48 2.12060 -0.00157 -0.00950 0.00000 -0.00950 2.11110 A49 2.11547 0.00042 0.00206 0.00000 0.00206 2.11754 A50 2.08248 -0.00031 -0.00322 0.00000 -0.00322 2.07925 A51 2.08522 -0.00011 0.00118 0.00000 0.00118 2.08639 A52 2.10854 -0.00031 -0.00262 0.00000 -0.00262 2.10593 A53 2.08538 0.00003 0.00075 0.00000 0.00075 2.08613 A54 2.08916 0.00028 0.00191 0.00000 0.00191 2.09107 A55 2.07701 0.00015 -0.00013 0.00000 -0.00013 2.07688 A56 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-0.02125 0.00006 -0.00280 0.00000 -0.00280 -0.02404 D171 0.04041 -0.00016 -0.00935 0.00000 -0.00935 0.03106 D172 -3.09736 -0.00011 -0.01154 0.00000 -0.01154 -3.10890 D173 -3.13071 0.00006 0.00207 0.00000 0.00207 -3.12865 D174 -0.02733 0.00012 0.00972 0.00000 0.00972 -0.01761 D175 -0.04241 0.00014 0.00902 0.00000 0.00902 -0.03339 D176 3.06098 0.00020 0.01667 0.00000 0.01667 3.07765 D177 -0.01184 0.00009 0.00361 0.00000 0.00361 -0.00823 D178 3.13404 0.00010 0.00282 0.00000 0.00282 3.13686 D179 3.12598 0.00004 0.00577 0.00000 0.00577 3.13175 D180 -0.01133 0.00005 0.00498 0.00000 0.00498 -0.00635 D181 -0.01500 0.00002 0.00259 0.00000 0.00259 -0.01240 D182 3.14025 -0.00000 0.00053 0.00000 0.00053 3.14078 D183 3.12229 0.00001 0.00339 0.00000 0.00339 3.12568 D184 -0.00565 -0.00001 0.00133 0.00000 0.00133 -0.00433 D185 0.01341 -0.00004 -0.00307 0.00000 -0.00307 0.01034 D186 -3.11510 -0.00006 -0.00530 0.00000 -0.00530 -3.12040 D187 3.14132 -0.00002 -0.00101 0.00000 -0.00101 3.14031 D188 0.01281 -0.00004 -0.00324 0.00000 -0.00324 0.00957 D189 0.01445 -0.00004 -0.00259 0.00000 -0.00259 0.01186 D190 -3.07709 -0.00008 -0.01249 0.00000 -0.01249 -3.08958 D191 -3.14021 -0.00002 -0.00036 0.00000 -0.00036 -3.14057 D192 0.05144 -0.00006 -0.01026 0.00000 -0.01026 0.04117 D193 -0.00524 0.00001 0.00069 0.00000 0.00069 -0.00455 D194 -3.13245 -0.00002 -0.00697 0.00000 -0.00697 -3.13942 D195 3.09082 0.00004 0.00967 0.00000 0.00967 3.10049 D196 -0.03639 0.00001 0.00201 0.00000 0.00201 -0.03438 D197 0.03584 -0.00014 -0.01085 0.00000 -0.01085 0.02499 D198 -3.12326 0.00009 -0.01132 0.00000 -0.01132 -3.13458 D199 -3.11783 -0.00011 -0.00440 0.00000 -0.00440 -3.12223 D200 0.00625 0.00012 -0.00487 0.00000 -0.00487 0.00138 D201 3.11938 -0.00005 0.00969 0.00000 0.00969 3.12908 D202 -0.01954 0.00000 0.00890 0.00000 0.00890 -0.01064 D203 -0.00640 -0.00007 0.00127 0.00000 0.00127 -0.00513 D204 3.13787 -0.00002 0.00047 0.00000 0.00047 3.13834 D205 3.11973 0.00019 0.00380 0.00000 0.00380 3.12353 D206 -0.02256 0.00012 0.00598 0.00000 0.00598 -0.01658 D207 -0.00035 -0.00009 0.00438 0.00000 0.00438 0.00402 D208 3.14054 -0.00015 0.00656 0.00000 0.00656 -3.13609 D209 -0.00532 0.00001 -0.00042 0.00000 -0.00042 -0.00574 D210 3.13906 -0.00005 -0.00228 0.00000 -0.00228 3.13678 D211 3.13697 0.00008 -0.00258 0.00000 -0.00258 3.13439 D212 -0.00184 0.00001 -0.00444 0.00000 -0.00444 -0.00628 D213 0.00514 0.00003 -0.00308 0.00000 -0.00308 0.00207 D214 -3.13787 -0.00003 -0.00181 0.00000 -0.00181 -3.13968 D215 -3.13925 0.00010 -0.00121 0.00000 -0.00121 -3.14046 D216 0.00092 0.00003 0.00006 0.00000 0.00006 0.00098 D217 0.00089 0.00000 0.00260 0.00000 0.00260 0.00348 D218 3.13979 -0.00005 0.00340 0.00000 0.00340 -3.13999 D219 -3.13928 0.00007 0.00132 0.00000 0.00132 -3.13796 D220 -0.00037 0.00001 0.00212 0.00000 0.00212 0.00175 D221 0.03502 0.00043 0.00442 0.00000 0.00442 0.03945 D222 -3.13884 -0.00006 -0.00411 0.00000 -0.00411 3.14024 D223 -3.10536 0.00022 0.00539 0.00000 0.00539 -3.09998 D224 0.00396 -0.00028 -0.00315 0.00000 -0.00315 0.00082 D225 3.14007 -0.00009 0.00208 0.00000 0.00208 -3.14103 D226 0.03045 0.00034 0.00859 0.00000 0.00859 0.03904 D227 -0.00271 0.00012 0.00110 0.00000 0.00110 -0.00162 D228 -3.11234 0.00055 0.00761 0.00000 0.00761 -3.10473 D229 3.11615 -0.00022 0.00247 0.00000 0.00247 3.11862 D230 -0.02299 -0.00018 0.00924 0.00000 0.00924 -0.01375 D231 0.01038 0.00032 0.01190 0.00000 0.01190 0.02228 D232 -3.12876 0.00036 0.01867 0.00000 0.01867 -3.11009 D233 -3.11943 0.00010 -0.00666 0.00000 -0.00666 -3.12609 D234 -0.00364 0.00032 0.00392 0.00000 0.00392 0.00027 D235 -0.00699 -0.00035 -0.01433 0.00000 -0.01433 -0.02132 D236 3.10879 -0.00013 -0.00375 0.00000 -0.00375 3.10504 D237 -0.00666 -0.00006 -0.00111 0.00000 -0.00111 -0.00777 D238 3.14059 -0.00013 -0.00338 0.00000 -0.00338 3.13721 D239 3.13251 -0.00010 -0.00780 0.00000 -0.00780 3.12471 D240 -0.00342 -0.00017 -0.01007 0.00000 -0.01007 -0.01349 D241 -0.00050 -0.00018 -0.00739 0.00000 -0.00739 -0.00789 D242 -3.13475 -0.00014 -0.00711 0.00000 -0.00711 3.14133 D243 3.13541 -0.00010 -0.00511 0.00000 -0.00511 3.13030 D244 0.00117 -0.00006 -0.00484 0.00000 -0.00484 -0.00367 D245 0.00407 0.00015 0.00500 0.00000 0.00500 0.00907 D246 -3.12960 0.00004 0.00241 0.00000 0.00241 -3.12719 D247 3.13830 0.00011 0.00473 0.00000 0.00473 -3.14016 D248 0.00462 0.00000 0.00214 0.00000 0.00214 0.00676 D249 -0.00042 0.00010 0.00557 0.00000 0.00557 0.00515 D250 -3.10821 -0.00018 -0.00829 0.00000 -0.00829 -3.11650 D251 3.13325 0.00022 0.00817 0.00000 0.00817 3.14142 D252 0.02546 -0.00006 -0.00568 0.00000 -0.00568 0.01978 D253 0.00195 -0.00024 -0.00320 0.00000 -0.00320 -0.00125 D254 3.11695 -0.00011 0.00764 0.00000 0.00764 3.12459 D255 3.11282 0.00001 0.00940 0.00000 0.00940 3.12222 D256 -0.05536 0.00015 0.02024 0.00000 0.02024 -0.03512 D257 0.00046 0.00007 0.00131 0.00000 0.00131 0.00177 D258 3.11321 -0.00031 -0.00456 0.00000 -0.00456 3.10865 D259 -3.11881 -0.00003 -0.00777 0.00000 -0.00777 -3.12658 D260 -0.00606 -0.00042 -0.01364 0.00000 -0.01364 -0.01970 D261 -3.11354 0.00001 -0.00633 0.00000 -0.00633 -3.11987 D262 0.02151 0.00004 -0.00437 0.00000 -0.00437 0.01713 D263 -0.00121 0.00015 0.00559 0.00000 0.00559 0.00438 D264 3.13384 0.00019 0.00755 0.00000 0.00755 3.14138 D265 3.11616 -0.00011 0.00374 0.00000 0.00374 3.11990 D266 -0.02397 -0.00001 0.01174 0.00000 0.01174 -0.01224 D267 0.01004 0.00036 0.01094 0.00000 0.01094 0.02099 D268 -3.13009 0.00046 0.01893 0.00000 0.01893 -3.11116 D269 -0.00704 -0.00005 -0.00057 0.00000 -0.00057 -0.00761 D270 3.14067 -0.00013 -0.00319 0.00000 -0.00319 3.13748 D271 3.13311 -0.00015 -0.00848 0.00000 -0.00848 3.12464 D272 -0.00237 -0.00023 -0.01109 0.00000 -0.01109 -0.01346 D273 0.00001 -0.00021 -0.00724 0.00000 -0.00724 -0.00723 D274 -3.13478 -0.00012 -0.00705 0.00000 -0.00705 3.14135 D275 3.13547 -0.00013 -0.00462 0.00000 -0.00462 3.13085 D276 0.00068 -0.00005 -0.00444 0.00000 -0.00444 -0.00375 D277 0.00417 0.00015 0.00457 0.00000 0.00457 0.00874 D278 -3.13088 0.00012 0.00262 0.00000 0.00262 -3.12826 D279 3.13894 0.00006 0.00438 0.00000 0.00438 -3.13987 D280 0.00389 0.00003 0.00243 0.00000 0.00243 0.00632 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.731227 0.001800 NO RMS Displacement 0.104041 0.001200 NO Predicted change in Energy=-4.547534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662059 -0.002592 -0.004182 2 6 0 -0.049124 1.198589 -0.213326 3 6 0 -1.457031 1.181905 -0.237746 4 6 0 -2.172303 0.004276 -0.005747 5 6 0 -1.463286 -1.176124 0.230933 6 6 0 -0.055715 -1.198888 0.210034 7 7 0 0.600724 -2.424091 0.449472 8 6 0 0.543779 -3.564663 -0.372976 9 6 0 -0.055081 -3.731109 -1.618007 10 6 0 0.058596 -4.974610 -2.228478 11 6 0 0.756937 -6.025841 -1.619011 12 6 0 1.355383 -5.851505 -0.378542 13 6 0 1.248488 -4.612831 0.257021 14 6 0 1.724798 -4.104909 1.525257 15 6 0 1.298846 -2.762649 1.620712 16 6 0 1.528062 -1.999974 2.759852 17 6 0 2.231624 -2.592188 3.802213 18 6 0 2.686410 -3.915006 3.715386 19 6 0 2.431469 -4.678657 2.583942 20 1 0 2.766601 -5.707704 2.526286 21 1 0 3.232908 -4.347309 4.545073 22 1 0 2.427918 -2.017537 4.699721 23 1 0 1.171590 -0.982078 2.837050 24 1 0 1.896411 -6.664090 0.092178 25 1 0 0.828647 -6.982332 -2.122836 26 1 0 -0.403127 -5.130157 -3.196440 27 1 0 -0.591681 -2.925805 -2.102790 28 6 0 -2.191684 -2.359118 0.570767 29 7 0 -2.786597 -3.299640 0.866468 30 7 0 -3.583445 0.006898 -0.009537 31 6 0 -4.403446 0.417597 1.050026 32 6 0 -4.045054 0.888036 2.309069 33 6 0 -5.071820 1.221491 3.185043 34 6 0 -6.417840 1.085424 2.817064 35 6 0 -6.765740 0.608205 1.560108 36 6 0 -5.753117 0.267265 0.660947 37 6 0 -5.750023 -0.254228 -0.689682 38 6 0 -4.398600 -0.404710 -1.072464 39 6 0 -4.034289 -0.876699 -2.329245 40 6 0 -5.056985 -1.211071 -3.209619 41 6 0 -6.404703 -1.074435 -2.848084 42 6 0 -6.758461 -0.595973 -1.593229 43 1 0 -7.801451 -0.487688 -1.319142 44 1 0 -7.177175 -1.343852 -3.558413 45 1 0 -4.804116 -1.583230 -4.195487 46 1 0 -2.995464 -0.980760 -2.616216 47 1 0 -7.807442 0.500009 1.281134 48 1 0 -7.193610 1.354052 3.524091 49 1 0 -4.823503 1.592366 4.172550 50 1 0 -3.007635 0.991381 2.601220 51 6 0 -2.179630 2.368675 -0.577012 52 7 0 -2.769888 3.311901 -0.873437 53 7 0 0.611599 2.424736 -0.435381 54 6 0 1.320168 2.781524 -1.595194 55 6 0 1.562658 2.037262 -2.743626 56 6 0 2.275084 2.646753 -3.769957 57 6 0 2.726306 3.968873 -3.658860 58 6 0 2.458822 4.714354 -2.518280 59 6 0 1.742956 4.122985 -1.475650 60 6 0 1.254293 4.611607 -0.204632 61 6 0 0.545840 3.553278 0.403226 62 6 0 -0.063362 3.699835 1.645690 63 6 0 0.043108 4.934187 2.275781 64 6 0 0.744441 5.995657 1.687949 65 6 0 1.353644 5.840865 0.450130 66 1 0 1.897259 6.661227 -0.003820 67 1 0 0.810005 6.944658 2.206550 68 1 0 -0.426773 5.074336 3.242157 69 1 0 -0.602497 2.886609 2.114244 70 1 0 2.791194 5.743035 -2.441186 71 1 0 3.279753 4.414884 -4.476589 72 1 0 2.480967 2.085916 -4.674045 73 1 0 1.210318 1.019968 -2.840896 74 7 0 2.075715 -0.008674 -0.012470 75 6 0 2.891281 -0.642566 -0.967078 76 6 0 2.533802 -1.350213 -2.109934 77 6 0 3.553925 -1.858142 -2.905420 78 6 0 4.902106 -1.659730 -2.578296 79 6 0 5.253712 -0.936739 -1.446753 80 6 0 4.244287 -0.418984 -0.632626 81 6 0 4.258142 0.380938 0.571268 82 6 0 2.912968 0.618433 0.927696 83 6 0 2.581810 1.333235 2.073856 84 6 0 3.620059 1.832767 2.850996 85 6 0 4.960634 1.619364 2.502630 86 6 0 5.286217 0.890103 1.367336 87 1 0 6.322541 0.713778 1.103375 88 1 0 5.746993 2.022398 3.129692 89 1 0 3.383525 2.395912 3.746184 90 1 0 1.552931 1.492877 2.364150 91 1 0 6.296006 -0.771221 -1.199838 92 1 0 5.673913 -2.068990 -3.219252 93 1 0 3.297018 -2.416117 -3.798220 94 1 0 1.498674 -1.498385 -2.383952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532210 0.0437439 0.0332129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.5862809085 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.5681862132 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000039 0.000047 0.000035 Ang= -0.01 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 0.003816 -0.004200 -0.003225 Ang= 0.75 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161318667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4929. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 4164 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4929. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-14 for 5980 5944. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740451 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114112 0.000065933 0.000057452 2 6 0.000091223 -0.000040076 0.000007655 3 6 -0.000057386 0.000013582 0.000027753 4 6 0.000026382 -0.000022446 0.000017492 5 6 -0.000067235 -0.000032737 -0.000011966 6 6 0.000062025 -0.000064906 0.000018928 7 7 -0.000075983 0.000047470 0.000104575 8 6 0.000067870 0.000002981 -0.000056345 9 6 -0.000015993 -0.000001714 0.000004713 10 6 0.000016049 0.000008849 -0.000004639 11 6 -0.000000340 -0.000000978 0.000002232 12 6 -0.000012445 0.000019119 0.000015354 13 6 -0.000000474 -0.000034408 -0.000006865 14 6 0.000008679 0.000011850 0.000000364 15 6 0.000041322 -0.000001719 -0.000072240 16 6 0.000023432 0.000015161 0.000046721 17 6 -0.000031842 -0.000042172 -0.000016564 18 6 -0.000000936 0.000031252 -0.000008037 19 6 -0.000010266 -0.000013619 0.000022120 20 1 0.000005964 0.000003549 0.000009505 21 1 0.000009027 0.000001902 0.000001653 22 1 0.000004296 -0.000000195 0.000003316 23 1 -0.000013704 0.000000746 -0.000046893 24 1 0.000013398 -0.000003779 0.000004827 25 1 -0.000002562 0.000005569 0.000002876 26 1 -0.000009409 0.000002944 0.000003318 27 1 0.000000860 -0.000017372 -0.000007223 28 6 0.000028877 -0.000031175 -0.000011842 29 7 -0.000026435 0.000053159 0.000011817 30 7 0.000021731 0.000011033 -0.000026468 31 6 0.000024508 -0.000005612 -0.000005445 32 6 -0.000008747 0.000005823 0.000014482 33 6 0.000005440 -0.000002905 -0.000001907 34 6 -0.000003173 -0.000001732 -0.000001285 35 6 0.000001628 -0.000007645 -0.000004660 36 6 -0.000006751 0.000019187 0.000006612 37 6 -0.000007148 -0.000019040 -0.000010047 38 6 0.000005859 0.000002749 0.000012248 39 6 -0.000005848 -0.000003232 -0.000000327 40 6 0.000002753 0.000004011 0.000004941 41 6 -0.000000444 0.000002562 0.000000402 42 6 0.000000388 0.000010180 0.000010074 43 1 -0.000004072 -0.000000298 0.000000516 44 1 -0.000003902 0.000005008 -0.000000794 45 1 -0.000000229 0.000003675 -0.000003046 46 1 0.000005859 0.000004781 0.000000416 47 1 -0.000004778 0.000000090 0.000000244 48 1 -0.000003242 -0.000002947 0.000001820 49 1 0.000001087 -0.000003226 0.000003550 50 1 0.000002272 -0.000000312 -0.000003676 51 6 0.000001638 0.000053841 0.000012012 52 7 -0.000026192 -0.000050737 -0.000028597 53 7 -0.000056550 0.000066274 -0.000063817 54 6 0.000047199 0.000012267 0.000020575 55 6 -0.000001504 -0.000011744 0.000012323 56 6 -0.000024454 0.000029148 0.000020939 57 6 0.000013657 -0.000036785 -0.000002480 58 6 -0.000005209 -0.000005790 -0.000017447 59 6 -0.000000622 0.000045131 -0.000015424 60 6 -0.000012531 0.000031983 0.000027865 61 6 0.000028247 -0.000054458 0.000020747 62 6 -0.000015442 -0.000008870 -0.000010551 63 6 0.000005499 0.000002751 -0.000000581 64 6 0.000008059 -0.000001506 -0.000006874 65 6 -0.000008614 -0.000024766 -0.000013203 66 1 0.000011600 0.000004332 -0.000007398 67 1 -0.000006254 -0.000005538 -0.000003528 68 1 -0.000009430 0.000000738 -0.000003367 69 1 0.000010898 0.000007183 0.000013845 70 1 0.000002555 -0.000004708 0.000002207 71 1 0.000001424 -0.000001412 -0.000005079 72 1 -0.000005423 0.000009636 -0.000001711 73 1 0.000021721 -0.000030860 -0.000048106 74 7 0.000071701 0.000057549 -0.000108487 75 6 -0.000009408 -0.000039936 0.000006348 76 6 0.000012232 0.000003085 0.000012515 77 6 -0.000018366 0.000000800 -0.000003966 78 6 0.000012142 0.000007214 0.000008431 79 6 0.000008333 -0.000021670 0.000015108 80 6 -0.000008341 0.000041282 0.000042478 81 6 0.000010246 -0.000037361 -0.000037831 82 6 -0.000019720 -0.000026268 0.000001097 83 6 0.000012954 -0.000021915 0.000025657 84 6 -0.000027031 -0.000001842 0.000002404 85 6 0.000010318 0.000001219 -0.000007202 86 6 -0.000024538 0.000020419 0.000000475 87 1 0.000010743 -0.000014388 0.000002554 88 1 0.000004370 0.000000321 0.000002931 89 1 0.000005874 -0.000006320 -0.000000772 90 1 -0.000017043 -0.000009682 0.000014357 91 1 0.000008749 0.000010753 -0.000003475 92 1 0.000003603 -0.000005168 -0.000005567 93 1 -0.000000073 0.000006824 0.000001709 94 1 -0.000010487 0.000010053 0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114112 RMS 0.000025572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132960 RMS 0.000018501 Search for a local minimum. Step number 36 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00013 0.00047 0.00179 0.00583 0.00625 Eigenvalues --- 0.00956 0.01351 0.01592 0.01611 0.01661 Eigenvalues --- 0.01723 0.01757 0.01762 0.01765 0.01776 Eigenvalues --- 0.01803 0.01826 0.01855 0.01880 0.01889 Eigenvalues --- 0.01895 0.01904 0.01911 0.01925 0.01932 Eigenvalues --- 0.01936 0.01940 0.01949 0.01959 0.01969 Eigenvalues --- 0.01979 0.01993 0.02006 0.02041 0.02088 Eigenvalues --- 0.02093 0.02113 0.02121 0.02122 0.02123 Eigenvalues --- 0.02125 0.02127 0.02130 0.02134 0.02139 Eigenvalues --- 0.02146 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02162 0.02163 0.02166 Eigenvalues --- 0.02184 0.02185 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02198 0.02200 Eigenvalues --- 0.02205 0.02207 0.02207 0.02209 0.02210 Eigenvalues --- 0.02211 0.02212 0.02214 0.02215 0.02217 Eigenvalues --- 0.02230 0.02243 0.02311 0.02454 0.02569 Eigenvalues --- 0.02785 0.03526 0.03667 0.04959 0.04994 Eigenvalues --- 0.05040 0.06403 0.06964 0.09048 0.14238 Eigenvalues --- 0.15765 0.15856 0.15879 0.15941 0.15966 Eigenvalues --- 0.15992 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16013 0.16024 0.16030 0.16151 Eigenvalues --- 0.16972 0.19335 0.20617 0.21944 0.21973 Eigenvalues --- 0.21988 0.22000 0.22000 0.22001 0.22005 Eigenvalues --- 0.22246 0.22368 0.22553 0.22598 0.22603 Eigenvalues --- 0.22625 0.22632 0.22681 0.22925 0.23295 Eigenvalues --- 0.23909 0.23974 0.24425 0.24496 0.24516 Eigenvalues --- 0.24549 0.24593 0.24702 0.24801 0.24880 Eigenvalues --- 0.24927 0.24958 0.24974 0.24991 0.25001 Eigenvalues --- 0.25011 0.25021 0.25056 0.25154 0.25390 Eigenvalues --- 0.25867 0.26891 0.28406 0.31351 0.33535 Eigenvalues --- 0.34914 0.35554 0.35564 0.35566 0.35572 Eigenvalues --- 0.35574 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35585 0.35587 0.35590 Eigenvalues --- 0.35591 0.35593 0.35602 0.35604 0.35607 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35617 Eigenvalues --- 0.35694 0.35697 0.35709 0.35783 0.35812 Eigenvalues --- 0.35955 0.36036 0.36112 0.36412 0.36488 Eigenvalues --- 0.36535 0.36582 0.37149 0.38677 0.38779 Eigenvalues --- 0.39116 0.40156 0.40286 0.40529 0.40698 Eigenvalues --- 0.40889 0.41058 0.41362 0.41761 0.42106 Eigenvalues --- 0.42405 0.42652 0.42715 0.42790 0.42817 Eigenvalues --- 0.42835 0.42907 0.42976 0.43057 0.43141 Eigenvalues --- 0.43337 0.43583 0.43641 0.43743 0.43804 Eigenvalues --- 0.44073 0.44175 0.44375 0.44426 0.44506 Eigenvalues --- 0.44625 0.44650 0.44677 0.44770 0.44961 Eigenvalues --- 0.45497 0.45701 0.45910 0.46078 0.46231 Eigenvalues --- 0.46295 0.46304 0.46327 0.46332 0.46365 Eigenvalues --- 0.46637 0.46920 0.46982 0.47003 0.47016 Eigenvalues --- 0.47039 0.47044 0.47077 0.47182 0.47247 Eigenvalues --- 0.47395 0.47415 0.47450 0.47480 0.47592 Eigenvalues --- 0.47700 0.48733 0.50915 0.60818 1.32088 Eigenvalues --- 1.34635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 RFO step: Lambda=-1.30009407D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35640 0.64360 Iteration 1 RMS(Cart)= 0.30170928 RMS(Int)= 0.01103084 Iteration 2 RMS(Cart)= 0.07398091 RMS(Int)= 0.00094118 Iteration 3 RMS(Cart)= 0.00190644 RMS(Int)= 0.00078407 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00078407 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00078407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 0.00001 -0.00224 0.00910 0.00699 2.67436 R2 2.66727 0.00005 -0.00141 0.01417 0.01293 2.68020 R3 2.67149 -0.00004 0.00106 -0.01595 -0.01489 2.65661 R4 2.66115 -0.00005 0.00134 -0.03348 -0.03218 2.62897 R5 2.66532 0.00000 -0.00147 -0.01174 -0.01321 2.65211 R6 2.64038 0.00002 -0.00021 0.01182 0.01143 2.65181 R7 2.70282 -0.00001 0.00026 -0.00960 -0.00934 2.69348 R8 2.64026 0.00001 0.00046 0.00649 0.00682 2.64708 R9 2.66668 0.00002 -0.00190 0.02291 0.02100 2.68769 R10 2.66057 -0.00004 0.00027 -0.01669 -0.01637 2.64419 R11 2.70272 -0.00002 0.00032 -0.00958 -0.00926 2.69346 R12 2.66536 -0.00004 0.00149 -0.02757 -0.02608 2.63929 R13 2.65946 -0.00003 -0.00111 -0.01196 -0.01281 2.64666 R14 2.65491 0.00006 -0.00268 0.00056 -0.00197 2.65295 R15 2.62967 -0.00001 0.00011 -0.00637 -0.00621 2.62346 R16 2.66724 0.00000 0.00056 0.00696 0.00744 2.67468 R17 2.62658 -0.00002 0.00049 -0.00513 -0.00463 2.62195 R18 2.04533 -0.00002 0.00074 -0.01069 -0.00995 2.03539 R19 2.64846 -0.00001 0.00048 -0.00547 -0.00503 2.64343 R20 2.04783 -0.00000 0.00017 -0.00246 -0.00229 2.04555 R21 2.62345 -0.00001 0.00058 -0.00274 -0.00221 2.62124 R22 2.04742 -0.00000 0.00015 -0.00295 -0.00280 2.04462 R23 2.63864 -0.00001 0.00025 -0.00319 -0.00295 2.63569 R24 2.04805 -0.00000 0.00011 -0.00319 -0.00308 2.04497 R25 2.73409 -0.00000 0.00079 0.00042 0.00097 2.73505 R26 2.66727 0.00001 -0.00045 -0.00541 -0.00587 2.66140 R27 2.63844 -0.00001 0.00077 -0.00609 -0.00531 2.63313 R28 2.62655 0.00003 0.00106 -0.01411 -0.01301 2.61354 R29 2.62681 0.00003 -0.00168 0.01173 0.01004 2.63685 R30 2.04330 0.00000 0.00183 0.00209 0.00392 2.04722 R31 2.64846 -0.00004 0.00218 -0.01310 -0.01097 2.63750 R32 2.04778 -0.00000 -0.00011 -0.00145 -0.00156 2.04622 R33 2.62415 0.00001 -0.00058 0.00901 0.00840 2.63255 R34 2.04748 -0.00001 0.00024 -0.00410 -0.00386 2.04362 R35 2.04804 -0.00001 0.00020 -0.00408 -0.00388 2.04416 R36 2.17601 -0.00006 0.00151 -0.01299 -0.01148 2.16453 R37 2.64815 -0.00000 0.00118 -0.00716 -0.00598 2.64217 R38 2.64812 0.00000 0.00085 -0.00522 -0.00436 2.64376 R39 2.62865 -0.00001 0.00042 -0.00515 -0.00474 2.62391 R40 2.66953 -0.00000 -0.00030 -0.00005 -0.00037 2.66916 R41 2.62717 0.00000 -0.00014 -0.00030 -0.00044 2.62673 R42 2.04603 -0.00000 0.00004 -0.00087 -0.00083 2.04520 R43 2.64946 -0.00001 0.00007 -0.00306 -0.00298 2.64648 R44 2.04787 -0.00000 0.00015 -0.00329 -0.00315 2.04473 R45 2.62441 -0.00000 0.00010 -0.00287 -0.00276 2.62165 R46 2.04743 -0.00000 0.00013 -0.00313 -0.00300 2.04443 R47 2.63895 -0.00001 0.00017 -0.00243 -0.00226 2.63669 R48 2.04813 -0.00000 0.00012 -0.00267 -0.00255 2.04558 R49 2.73597 0.00000 -0.00015 -0.00216 -0.00232 2.73365 R50 2.66948 -0.00002 0.00029 -0.00562 -0.00533 2.66415 R51 2.63895 0.00000 -0.00024 0.00087 0.00062 2.63957 R52 2.62869 -0.00000 0.00002 -0.00216 -0.00214 2.62654 R53 2.62718 -0.00000 0.00007 -0.00217 -0.00209 2.62509 R54 2.04609 -0.00001 0.00032 -0.00384 -0.00352 2.04257 R55 2.64947 -0.00001 0.00013 -0.00339 -0.00325 2.64622 R56 2.04787 -0.00000 0.00007 -0.00271 -0.00264 2.04524 R57 2.62443 -0.00000 -0.00003 -0.00168 -0.00170 2.62273 R58 2.04743 -0.00000 0.00013 -0.00312 -0.00299 2.04444 R59 2.04813 -0.00000 0.00013 -0.00265 -0.00253 2.04560 R60 2.17602 -0.00006 0.00156 -0.01340 -0.01184 2.16417 R61 2.65541 -0.00006 0.00241 -0.03710 -0.03462 2.62079 R62 2.65988 -0.00006 0.00125 -0.03358 -0.03219 2.62769 R63 2.62640 -0.00001 0.00175 -0.01432 -0.01249 2.61391 R64 2.66750 0.00000 -0.00016 -0.00726 -0.00704 2.66046 R65 2.62691 0.00002 -0.00098 0.00673 0.00573 2.63265 R66 2.04273 0.00003 -0.00003 0.02273 0.02270 2.06544 R67 2.64828 -0.00002 0.00140 -0.00706 -0.00573 2.64254 R68 2.04781 -0.00000 0.00006 -0.00269 -0.00263 2.04518 R69 2.62408 0.00003 -0.00126 0.01408 0.01275 2.63683 R70 2.04746 -0.00000 0.00015 -0.00344 -0.00329 2.04417 R71 2.63836 -0.00001 0.00053 -0.00461 -0.00407 2.63429 R72 2.04806 -0.00001 0.00024 -0.00451 -0.00426 2.04380 R73 2.73392 0.00001 -0.00008 0.00889 0.00872 2.74264 R74 2.66676 0.00003 -0.00170 0.02463 0.02246 2.68922 R75 2.63863 -0.00001 0.00019 -0.00297 -0.00281 2.63582 R76 2.62959 -0.00001 -0.00013 -0.00453 -0.00471 2.62488 R77 2.62664 -0.00000 0.00004 -0.00167 -0.00160 2.62504 R78 2.04540 -0.00001 0.00036 -0.00598 -0.00563 2.03977 R79 2.64840 -0.00001 0.00050 -0.00503 -0.00445 2.64395 R80 2.04781 -0.00000 0.00008 -0.00172 -0.00164 2.04618 R81 2.62344 0.00000 0.00003 0.00169 0.00177 2.62521 R82 2.04741 -0.00000 0.00010 -0.00254 -0.00244 2.04497 R83 2.04805 -0.00000 0.00012 -0.00330 -0.00318 2.04487 R84 2.65790 0.00004 -0.00212 0.02297 0.02089 2.67879 R85 2.65785 -0.00002 0.00050 -0.00675 -0.00620 2.65165 R86 2.62847 0.00001 -0.00032 0.00203 0.00172 2.63018 R87 2.66744 -0.00001 0.00083 -0.00277 -0.00196 2.66548 R88 2.62627 0.00000 -0.00024 0.00030 0.00006 2.62633 R89 2.04277 -0.00001 0.00018 -0.00705 -0.00686 2.03591 R90 2.64829 -0.00002 0.00089 -0.01242 -0.01153 2.63676 R91 2.04792 -0.00000 0.00010 -0.00152 -0.00142 2.04650 R92 2.62307 -0.00001 0.00019 -0.00571 -0.00553 2.61754 R93 2.04755 -0.00000 0.00013 -0.00289 -0.00277 2.04478 R94 2.63873 -0.00000 0.00030 -0.00198 -0.00169 2.63705 R95 2.04819 -0.00001 0.00014 -0.00439 -0.00426 2.04393 R96 2.73157 0.00001 -0.00056 -0.00191 -0.00253 2.72904 R97 2.66775 0.00000 0.00003 -0.00246 -0.00245 2.66531 R98 2.63880 0.00001 -0.00022 0.00251 0.00230 2.64109 R99 2.62821 -0.00005 0.00233 -0.02100 -0.01868 2.60953 R100 2.62627 0.00001 -0.00065 0.00374 0.00309 2.62936 R101 2.04261 -0.00002 0.00085 -0.00975 -0.00891 2.03370 R102 2.64834 -0.00001 0.00047 -0.00710 -0.00663 2.64171 R103 2.04793 -0.00000 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-0.00166 0.00000 -0.00169 0.00243 0.00073 -0.00092 D130 3.13370 -0.00000 -0.00241 0.01243 0.01003 -3.13946 D131 -3.14130 0.00000 -0.00006 0.00531 0.00524 -3.13606 D132 -0.00594 -0.00000 -0.00078 0.01530 0.01453 0.00859 D133 0.00193 0.00000 0.00105 0.01508 0.01617 0.01809 D134 -3.13494 0.00001 -0.00046 0.01557 0.01511 -3.11983 D135 -3.13398 0.00000 0.00170 0.00598 0.00769 -3.12629 D136 0.01234 0.00001 0.00019 0.00646 0.00663 0.01897 D137 -0.00199 0.00000 -0.00191 -0.00713 -0.00906 -0.01105 D138 -3.13052 0.00000 0.00019 -0.01040 -0.01026 -3.14078 D139 3.13569 -0.00000 -0.00066 -0.00750 -0.00817 3.12752 D140 0.00716 -0.00000 0.00144 -0.01077 -0.00936 -0.00221 D141 3.13504 -0.00000 0.00052 -0.00149 -0.00093 3.13411 D142 -0.00489 -0.00000 0.00138 0.00270 0.00412 -0.00077 D143 -0.00137 0.00000 -0.00114 -0.00096 -0.00209 -0.00347 D144 -3.14130 0.00000 -0.00027 0.00323 0.00296 -3.13834 D145 -3.13372 0.00000 0.00181 0.01233 0.01415 -3.11957 D146 0.00695 0.00000 0.00172 -0.00265 -0.00097 0.00597 D147 -0.00810 0.00000 -0.00078 0.01638 0.01566 0.00755 D148 3.13256 -0.00000 -0.00087 0.00140 0.00054 3.13310 D149 0.00352 -0.00000 -0.00015 -0.01077 -0.01092 -0.00740 D150 -3.13980 -0.00000 0.00011 -0.00964 -0.00953 3.13386 D151 -3.13715 0.00000 -0.00006 0.00412 0.00404 -3.13311 D152 0.00272 0.00000 0.00020 0.00525 0.00543 0.00815 D153 0.00200 -0.00000 0.00042 -0.00044 -0.00003 0.00197 D154 3.14125 -0.00000 0.00052 -0.00176 -0.00124 3.14000 D155 -3.13786 0.00000 0.00016 -0.00157 -0.00142 -3.13928 D156 0.00138 -0.00000 0.00025 -0.00289 -0.00264 -0.00126 D157 -0.00306 0.00000 0.00025 0.00640 0.00666 0.00360 D158 3.13687 0.00000 -0.00062 0.00221 0.00160 3.13847 D159 3.14089 0.00000 0.00015 0.00773 0.00788 -3.13442 D160 -0.00237 0.00000 -0.00072 0.00354 0.00283 0.00046 D161 -0.03006 -0.00002 0.01118 -0.06108 -0.04181 -0.07186 D162 3.06059 -0.00000 0.00610 -0.02710 -0.01323 3.04736 D163 -3.05740 -0.00001 0.01569 0.01657 0.03263 -3.02476 D164 0.03325 0.00000 0.01061 0.05055 0.06121 0.09446 D165 -3.06406 0.00001 -0.00616 0.04271 0.04394 -3.02011 D166 0.09738 0.00001 -0.00650 0.06058 0.05989 0.15727 D167 -0.03615 -0.00001 -0.01092 -0.05393 -0.06445 -0.10060 D168 3.12528 -0.00001 -0.01126 -0.03606 -0.04851 3.07678 D169 3.11592 0.00001 0.00039 0.04665 0.04605 -3.12121 D170 -0.02404 0.00000 0.00180 0.01243 0.01546 -0.00858 D171 0.03106 -0.00000 0.00602 0.01040 0.01498 0.04604 D172 -3.10890 -0.00001 0.00743 -0.02382 -0.01561 -3.12451 D173 -3.12865 -0.00001 -0.00133 -0.03197 -0.03327 3.12127 D174 -0.01761 -0.00000 -0.00625 -0.02701 -0.03245 -0.05005 D175 -0.03339 0.00000 -0.00580 -0.00513 -0.00906 -0.04245 D176 3.07765 0.00001 -0.01073 -0.00017 -0.00823 3.06941 D177 -0.00823 0.00000 -0.00232 -0.00960 -0.01141 -0.01964 D178 3.13686 -0.00000 -0.00181 -0.01991 -0.02144 3.11542 D179 3.13175 0.00001 -0.00371 0.02428 0.02161 -3.12983 D180 -0.00635 0.00001 -0.00320 0.01397 0.01157 0.00522 D181 -0.01240 0.00000 -0.00167 0.00518 0.00436 -0.00805 D182 3.14078 -0.00000 -0.00034 -0.00356 -0.00393 3.13685 D183 3.12568 0.00000 -0.00218 0.01557 0.01437 3.14004 D184 -0.00433 0.00000 -0.00085 0.00682 0.00608 0.00175 D185 0.01034 -0.00000 0.00198 0.00015 0.00167 0.01201 D186 -3.12040 -0.00000 0.00341 0.00330 0.00550 -3.11490 D187 3.14031 0.00000 0.00065 0.00891 0.00998 -3.13290 D188 0.00957 0.00000 0.00208 0.01206 0.01381 0.02337 D189 0.01186 -0.00000 0.00167 -0.00080 -0.00020 0.01166 D190 -3.08958 -0.00000 0.00804 -0.00509 0.00098 -3.08860 D191 -3.14057 -0.00000 0.00023 -0.00399 -0.00408 3.13853 D192 0.04117 -0.00000 0.00661 -0.00828 -0.00291 0.03827 D193 -0.00455 -0.00000 -0.00045 -0.00600 -0.00692 -0.01146 D194 -3.13942 -0.00000 0.00449 -0.01255 -0.00831 3.13545 D195 3.10049 0.00000 -0.00623 -0.00270 -0.00857 3.09192 D196 -0.03438 -0.00000 -0.00129 -0.00925 -0.00997 -0.04435 D197 0.02499 0.00000 0.00698 0.03662 0.04336 0.06834 D198 -3.13458 0.00000 0.00729 0.02034 0.02876 -3.10583 D199 -3.12223 0.00001 0.00283 0.04227 0.04465 -3.07758 D200 0.00138 0.00001 0.00313 0.02599 0.03005 0.03143 D201 3.12908 0.00000 -0.00624 0.00098 -0.00584 3.12324 D202 -0.01064 0.00000 -0.00573 0.01447 0.00845 -0.00218 D203 -0.00513 -0.00000 -0.00081 -0.00627 -0.00741 -0.01255 D204 3.13834 0.00000 -0.00030 0.00722 0.00688 -3.13797 D205 3.12353 -0.00001 -0.00245 -0.04523 -0.04702 3.07651 D206 -0.01658 -0.00001 -0.00385 -0.05260 -0.05553 -0.07212 D207 0.00402 -0.00001 -0.00282 -0.02518 -0.02898 -0.02496 D208 -3.13609 -0.00001 -0.00422 -0.03255 -0.03749 3.10961 D209 -0.00574 0.00000 0.00027 0.00544 0.00599 0.00025 D210 3.13678 0.00000 0.00147 0.03015 0.03190 -3.11451 D211 3.13439 0.00001 0.00166 0.01272 0.01448 -3.13432 D212 -0.00628 0.00001 0.00286 0.03742 0.04038 0.03411 D213 0.00207 0.00000 0.00198 0.01368 0.01590 0.01797 D214 -3.13968 0.00000 0.00116 0.01830 0.01946 -3.12022 D215 -3.14046 -0.00000 0.00078 -0.01114 -0.01004 3.13269 D216 0.00098 -0.00000 -0.00004 -0.00652 -0.00648 -0.00550 D217 0.00348 -0.00000 -0.00167 -0.01297 -0.01477 -0.01129 D218 -3.13999 -0.00001 -0.00219 -0.02648 -0.02896 3.11424 D219 -3.13796 -0.00000 -0.00085 -0.01760 -0.01834 3.12689 D220 0.00175 -0.00001 -0.00137 -0.03111 -0.03252 -0.03077 D221 0.03945 0.00001 -0.00285 0.01043 0.00686 0.04631 D222 3.14024 -0.00001 0.00265 0.03007 0.03203 -3.11092 D223 -3.09998 0.00001 -0.00347 -0.01964 -0.02310 -3.12307 D224 0.00082 -0.00000 0.00203 -0.00000 0.00207 0.00288 D225 -3.14103 -0.00000 -0.00134 -0.03356 -0.03546 3.10669 D226 0.03904 0.00000 -0.00553 -0.04575 -0.05167 -0.01264 D227 -0.00162 -0.00000 -0.00071 -0.00349 -0.00421 -0.00582 D228 -3.10473 0.00000 -0.00490 -0.01568 -0.02042 -3.12515 D229 3.11862 -0.00001 -0.00159 0.00640 0.00477 3.12339 D230 -0.01375 -0.00000 -0.00594 0.02532 0.01933 0.00558 D231 0.02228 0.00001 -0.00766 -0.01575 -0.02327 -0.00099 D232 -3.11009 0.00001 -0.01201 0.00317 -0.00871 -3.11880 D233 -3.12609 0.00001 0.00429 -0.00462 -0.00031 -3.12640 D234 0.00027 0.00001 -0.00252 0.00337 0.00076 0.00104 D235 -0.02132 -0.00001 0.00922 0.01344 0.02252 0.00119 D236 3.10504 -0.00001 0.00241 0.02142 0.02359 3.12863 D237 -0.00777 -0.00000 0.00071 0.00347 0.00416 -0.00361 D238 3.13721 0.00000 0.00218 0.02090 0.02305 -3.12292 D239 3.12471 -0.00001 0.00502 -0.01519 -0.01013 3.11459 D240 -0.01349 -0.00000 0.00648 0.00224 0.00876 -0.00473 D241 -0.00789 -0.00000 0.00475 0.01122 0.01596 0.00808 D242 3.14133 -0.00000 0.00458 0.00348 0.00808 -3.13378 D243 3.13030 -0.00001 0.00329 -0.00630 -0.00301 3.12729 D244 -0.00367 -0.00001 0.00311 -0.01403 -0.01090 -0.01457 D245 0.00907 0.00000 -0.00322 -0.01357 -0.01679 -0.00771 D246 -3.12719 0.00001 -0.00155 0.00614 0.00468 -3.12251 D247 -3.14016 0.00000 -0.00304 -0.00581 -0.00888 3.13415 D248 0.00676 0.00000 -0.00138 0.01390 0.01259 0.01935 D249 0.00515 0.00000 -0.00358 0.00163 -0.00197 0.00318 D250 -3.11650 -0.00000 0.00533 -0.00882 -0.00337 -3.11987 D251 3.14142 0.00000 -0.00526 -0.01800 -0.02324 3.11818 D252 0.01978 -0.00000 0.00366 -0.02845 -0.02464 -0.00487 D253 -0.00125 -0.00001 0.00206 -0.00543 -0.00329 -0.00454 D254 3.12459 -0.00000 -0.00492 -0.00372 -0.00852 3.11607 D255 3.12222 -0.00001 -0.00605 0.00410 -0.00198 3.12024 D256 -0.03512 0.00000 -0.01303 0.00582 -0.00722 -0.04234 D257 0.00177 0.00001 -0.00084 0.00554 0.00469 0.00646 D258 3.10865 0.00001 0.00293 0.01608 0.01905 3.12770 D259 -3.12658 0.00000 0.00500 0.00413 0.00911 -3.11747 D260 -0.01970 -0.00000 0.00878 0.01467 0.02348 0.00378 D261 -3.11987 -0.00001 0.00408 0.00092 0.00498 -3.11489 D262 0.01713 -0.00001 0.00281 -0.02205 -0.01916 -0.00202 D263 0.00438 0.00000 -0.00359 0.00277 -0.00083 0.00355 D264 3.14138 0.00000 -0.00486 -0.02021 -0.02496 3.11642 D265 3.11990 -0.00000 -0.00241 -0.00476 -0.00739 3.11251 D266 -0.01224 -0.00000 -0.00755 -0.01555 -0.02320 -0.03544 D267 0.02099 0.00000 -0.00704 -0.01847 -0.02548 -0.00450 D268 -3.11116 0.00000 -0.01219 -0.02926 -0.04129 3.13074 D269 -0.00761 0.00000 0.00037 0.00526 0.00557 -0.00204 D270 3.13748 0.00000 0.00205 0.01498 0.01699 -3.12872 D271 3.12464 0.00000 0.00546 0.01581 0.02128 -3.13727 D272 -0.01346 0.00000 0.00714 0.02552 0.03270 0.01924 D273 -0.00723 -0.00000 0.00466 0.01193 0.01665 0.00942 D274 3.14135 -0.00000 0.00454 0.00541 0.01004 -3.13179 D275 3.13085 -0.00000 0.00298 0.00214 0.00510 3.13595 D276 -0.00375 -0.00000 0.00285 -0.00437 -0.00151 -0.00526 D277 0.00874 -0.00000 -0.00294 -0.01582 -0.01871 -0.00997 D278 -3.12826 0.00000 -0.00169 0.00725 0.00566 -3.12260 D279 -3.13987 0.00000 -0.00282 -0.00928 -0.01208 3.13124 D280 0.00632 0.00000 -0.00156 0.01378 0.01229 0.01861 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 1.887658 0.001800 NO RMS Displacement 0.364065 0.001200 NO Predicted change in Energy=-8.883995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716756 0.101474 0.023281 2 6 0 -0.101777 1.255954 0.022559 3 6 0 -1.488049 1.151396 0.074753 4 6 0 -2.127688 -0.097422 0.097187 5 6 0 -1.324732 -1.244853 0.126006 6 6 0 0.071621 -1.159398 0.097977 7 7 0 0.804928 -2.336796 0.261152 8 6 0 0.857426 -3.456877 -0.578015 9 6 0 0.386978 -3.612977 -1.874789 10 6 0 0.634905 -4.817591 -2.517072 11 6 0 1.345645 -5.844541 -1.887008 12 6 0 1.811668 -5.687601 -0.589996 13 6 0 1.568930 -4.488537 0.079815 14 6 0 1.904100 -3.990700 1.396848 15 6 0 1.402283 -2.677741 1.484998 16 6 0 1.481797 -1.919830 2.639124 17 6 0 2.135301 -2.492075 3.731139 18 6 0 2.668986 -3.779778 3.660524 19 6 0 2.555319 -4.540649 2.499127 20 1 0 2.953036 -5.545440 2.450699 21 1 0 3.166162 -4.192254 4.527811 22 1 0 2.221673 -1.923280 4.648472 23 1 0 1.065445 -0.920459 2.678342 24 1 0 2.347967 -6.491906 -0.103651 25 1 0 1.539575 -6.765482 -2.420773 26 1 0 0.297136 -4.951502 -3.536725 27 1 0 -0.151238 -2.827965 -2.378956 28 6 0 -1.974704 -2.500488 0.306122 29 7 0 -2.486106 -3.514564 0.454782 30 7 0 -3.545893 -0.203390 0.079968 31 6 0 -4.411317 -0.178990 1.177847 32 6 0 -4.113448 -0.057875 2.528614 33 6 0 -5.178819 -0.089453 3.420864 34 6 0 -6.499792 -0.229295 2.977299 35 6 0 -6.786175 -0.340397 1.624416 36 6 0 -5.735669 -0.316506 0.706445 37 6 0 -5.668212 -0.402982 -0.735978 38 6 0 -4.304463 -0.339269 -1.087662 39 6 0 -3.875772 -0.394410 -2.408655 40 6 0 -4.848450 -0.507271 -3.393976 41 6 0 -6.208981 -0.572248 -3.068967 42 6 0 -6.625558 -0.523057 -1.745987 43 1 0 -7.678657 -0.570749 -1.500047 44 1 0 -6.941761 -0.658438 -3.860197 45 1 0 -4.543652 -0.545027 -4.431776 46 1 0 -2.828429 -0.337076 -2.669603 47 1 0 -7.808057 -0.450123 1.284610 48 1 0 -7.305177 -0.251657 3.699299 49 1 0 -4.979182 -0.003886 4.480862 50 1 0 -3.096280 0.046887 2.883177 51 6 0 -2.271944 2.341037 0.032067 52 7 0 -2.880726 3.310634 0.003416 53 7 0 0.428663 2.542803 -0.157108 54 6 0 0.835073 2.920252 -1.428227 55 6 0 0.841695 2.107245 -2.547277 56 6 0 1.313562 2.677117 -3.727707 57 6 0 1.728273 4.012393 -3.750146 58 6 0 1.679686 4.821150 -2.614124 59 6 0 1.216470 4.275420 -1.417938 60 6 0 0.962050 4.758261 -0.073121 61 6 0 0.421492 3.666324 0.662143 62 6 0 0.022079 3.792976 1.986463 63 6 0 0.194643 5.029114 2.596226 64 6 0 0.750574 6.109602 1.902667 65 6 0 1.128571 5.983756 0.571818 66 1 0 1.533666 6.835488 0.041360 67 1 0 0.890285 7.054269 2.411725 68 1 0 -0.084105 5.150490 3.635458 69 1 0 -0.413157 2.962572 2.521351 70 1 0 1.983923 5.857683 -2.666598 71 1 0 2.094538 4.428568 -4.679008 72 1 0 1.367025 2.086106 -4.632771 73 1 0 0.507132 1.073129 -2.432029 74 7 0 2.121248 0.136294 -0.026751 75 6 0 2.903760 -0.379383 -1.090338 76 6 0 2.504611 -0.960805 -2.290267 77 6 0 3.491045 -1.367814 -3.180670 78 6 0 4.846351 -1.200313 -2.894334 79 6 0 5.241972 -0.626239 -1.697445 80 6 0 4.270604 -0.209342 -0.786422 81 6 0 4.339462 0.430452 0.506438 82 6 0 3.011810 0.631236 0.938073 83 6 0 2.730037 1.213461 2.158119 84 6 0 3.801345 1.595189 2.959722 85 6 0 5.124689 1.398318 2.554486 86 6 0 5.403929 0.820698 1.323704 87 1 0 6.423605 0.647949 1.008003 88 1 0 5.933831 1.698816 3.206702 89 1 0 3.595912 2.042161 3.924762 90 1 0 1.713915 1.371906 2.475251 91 1 0 6.290079 -0.477039 -1.475915 92 1 0 5.589704 -1.521388 -3.612086 93 1 0 3.196392 -1.805976 -4.126183 94 1 0 1.464205 -1.077941 -2.544296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0529908 0.0436480 0.0340189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8748.7497232083 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8748.7313361177 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.11D-06 NBF= 1866 NBsUse= 1827 1.00D-06 EigRej= 9.23D-07 NBFU= 1827 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998891 -0.034921 -0.010742 -0.029701 Ang= -5.40 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 157861548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 4569. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 5398 2941. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 4173. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-12 for 4624 4569. Error on total polarization charges = 0.09925 SCF Done: E(RB3LYP) = -2482.48496987 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0041 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.54 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011330235 -0.006666671 -0.005771735 2 6 -0.008702061 -0.001212039 -0.008468062 3 6 0.014452342 -0.010611916 -0.001061795 4 6 0.000436628 0.002551854 -0.002111019 5 6 0.010044196 0.008936392 -0.000533312 6 6 0.000543101 0.007403165 0.002395755 7 7 -0.003722822 -0.005474278 -0.004999908 8 6 -0.003231015 -0.002745938 0.001625643 9 6 0.001016000 -0.000681590 0.000053218 10 6 -0.001592156 -0.000369291 0.001190093 11 6 -0.000153709 -0.000300199 -0.000047830 12 6 0.000477697 -0.001023774 -0.001265857 13 6 0.001711304 0.003408005 0.000832378 14 6 -0.001556882 -0.001727543 -0.000942326 15 6 -0.000118493 -0.000654671 0.004050226 16 6 -0.002755260 -0.000289039 -0.004990791 17 6 0.003703204 0.005013747 0.002894990 18 6 -0.000688714 -0.004150985 0.001420061 19 6 0.000166658 0.001558615 -0.002138579 20 1 -0.000679384 -0.001172378 -0.000972611 21 1 -0.000880269 -0.000996715 -0.000925073 22 1 -0.000299762 0.000001431 -0.000649548 23 1 -0.000640654 -0.002038691 -0.002887535 24 1 -0.001268353 -0.000249618 -0.000867950 25 1 0.000289299 -0.001113415 0.000175672 26 1 0.001361213 -0.000257753 0.000423621 27 1 0.001705713 0.003040255 0.001637927 28 6 -0.007710351 0.005950398 0.004164272 29 7 0.007882414 -0.011426209 -0.003224247 30 7 -0.009419709 0.000873348 0.001930793 31 6 -0.001630005 -0.000401457 0.000849758 32 6 0.000693363 -0.000688458 -0.002069138 33 6 -0.000712892 0.000502960 -0.000147106 34 6 0.000290202 0.000006418 -0.000163729 35 6 0.000058521 -0.000300225 0.000512690 36 6 0.000854183 0.001192946 -0.000222324 37 6 0.001162394 -0.001200292 0.000610665 38 6 -0.001125418 0.000236177 0.000217126 39 6 0.000512168 0.000857122 0.001213497 40 6 -0.000600056 -0.000532408 -0.000195767 41 6 0.000381943 0.000105725 -0.000342662 42 6 0.000325370 0.000238313 -0.000835984 43 1 0.000947223 -0.000056167 -0.000205126 44 1 0.000806081 -0.000201311 0.000748078 45 1 -0.000077792 -0.000172888 0.000953519 46 1 -0.001325331 -0.000206029 0.000013092 47 1 0.000926950 0.000120526 0.000240924 48 1 0.000755091 0.000146677 -0.000841244 49 1 -0.000121868 0.000234957 -0.001170705 50 1 -0.000578289 -0.000060676 0.000362585 51 6 -0.003497866 -0.009325580 -0.000279299 52 7 0.008393227 0.011611670 0.001937932 53 7 -0.002290875 -0.005582161 0.002599256 54 6 -0.004562914 -0.000254022 0.000983709 55 6 -0.002660499 -0.001310729 0.002353730 56 6 0.002635933 -0.003545351 -0.003945873 57 6 -0.001909398 0.004665724 -0.000260140 58 6 0.000222748 -0.000529516 0.002358936 59 6 0.001263564 -0.001857148 0.001083026 60 6 0.002527344 -0.003020365 -0.002529528 61 6 -0.005643683 0.005668883 -0.002969906 62 6 -0.001079910 0.000534814 0.000864772 63 6 -0.001225345 -0.000688886 -0.000992047 64 6 -0.000583570 0.000158066 0.000707191 65 6 0.000901008 0.001221594 0.000936930 66 1 -0.001262568 0.000323460 0.000941168 67 1 0.000351251 0.001000651 -0.000122992 68 1 0.001319009 0.000276492 -0.000237652 69 1 0.000299116 -0.001610641 -0.001943081 70 1 -0.000928544 0.001249397 0.000711128 71 1 -0.000362305 0.000921004 0.001134859 72 1 0.000591555 -0.000451420 0.000689658 73 1 -0.003892527 0.006684384 0.010927149 74 7 -0.008234215 0.000081395 0.011550014 75 6 0.002183737 -0.002250880 -0.000017389 76 6 -0.001205027 0.002260315 -0.000842765 77 6 0.003644400 0.000738421 0.001707070 78 6 -0.002190194 -0.000941849 -0.000787283 79 6 -0.001029516 0.002469491 -0.001193848 80 6 0.001740621 0.000469492 -0.000249201 81 6 -0.001356653 -0.000412286 -0.000186807 82 6 0.001255354 0.002569568 0.001665880 83 6 -0.003167558 0.004253291 -0.004378841 84 6 0.003615237 0.000364004 -0.001558970 85 6 -0.001015508 0.000067881 0.001090987 86 6 0.003486118 -0.001810054 0.000230079 87 1 -0.001705315 0.000495499 0.000457564 88 1 -0.000897197 0.000361868 -0.000594887 89 1 -0.000495436 0.000724186 -0.000217520 90 1 0.003168001 0.001109629 -0.002418793 91 1 -0.001640087 -0.000606936 -0.000445167 92 1 -0.000732691 -0.000337427 0.000571569 93 1 0.000480323 -0.000762591 0.000097361 94 1 0.002248606 -0.000379744 0.000107401 ------------------------------------------------------------------- Cartesian Forces: Max 0.014452342 RMS 0.003147308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026505892 RMS 0.003423056 Search for a local minimum. Step number 37 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 37 36 DE= 1.24D-02 DEPred=-8.88D-05 R=-1.40D+02 Trust test=-1.40D+02 RLast= 6.72D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00105 0.00438 0.00515 0.00593 Eigenvalues --- 0.01075 0.01341 0.01534 0.01638 0.01679 Eigenvalues --- 0.01688 0.01735 0.01758 0.01767 0.01773 Eigenvalues --- 0.01779 0.01841 0.01856 0.01885 0.01892 Eigenvalues --- 0.01894 0.01905 0.01911 0.01924 0.01931 Eigenvalues --- 0.01938 0.01939 0.01952 0.01960 0.01967 Eigenvalues --- 0.01981 0.02000 0.02015 0.02040 0.02070 Eigenvalues --- 0.02089 0.02115 0.02120 0.02122 0.02123 Eigenvalues --- 0.02125 0.02128 0.02131 0.02134 0.02136 Eigenvalues --- 0.02151 0.02153 0.02154 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02157 0.02159 0.02159 Eigenvalues --- 0.02161 0.02161 0.02163 0.02163 0.02168 Eigenvalues --- 0.02184 0.02185 0.02191 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02196 0.02199 0.02202 Eigenvalues --- 0.02204 0.02206 0.02206 0.02209 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02216 0.02220 Eigenvalues --- 0.02227 0.02239 0.02261 0.02489 0.02544 Eigenvalues --- 0.02905 0.03110 0.04924 0.04944 0.05011 Eigenvalues --- 0.05079 0.06351 0.06764 0.13256 0.13837 Eigenvalues --- 0.15804 0.15836 0.15904 0.15957 0.15963 Eigenvalues --- 0.15991 0.15993 0.15995 0.15996 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16012 0.16022 0.16049 0.16172 Eigenvalues --- 0.17873 0.19505 0.21673 0.21889 0.21985 Eigenvalues --- 0.21996 0.22000 0.22000 0.22002 0.22059 Eigenvalues --- 0.22229 0.22274 0.22580 0.22596 0.22599 Eigenvalues --- 0.22623 0.22669 0.22704 0.22949 0.23227 Eigenvalues --- 0.24028 0.24204 0.24482 0.24505 0.24517 Eigenvalues --- 0.24551 0.24649 0.24688 0.24807 0.24879 Eigenvalues --- 0.24916 0.24936 0.24958 0.24979 0.24986 Eigenvalues --- 0.25012 0.25017 0.25047 0.25113 0.25564 Eigenvalues --- 0.25952 0.27057 0.27848 0.30193 0.34253 Eigenvalues --- 0.34942 0.35536 0.35564 0.35566 0.35572 Eigenvalues --- 0.35573 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35585 0.35587 0.35590 Eigenvalues --- 0.35591 0.35593 0.35602 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35614 Eigenvalues --- 0.35694 0.35702 0.35744 0.35772 0.35922 Eigenvalues --- 0.35957 0.35983 0.36283 0.36433 0.36440 Eigenvalues --- 0.36558 0.36749 0.37502 0.38007 0.38503 Eigenvalues --- 0.38847 0.40135 0.40362 0.40538 0.40675 Eigenvalues --- 0.40889 0.41037 0.41225 0.41736 0.42375 Eigenvalues --- 0.42509 0.42681 0.42789 0.42814 0.42838 Eigenvalues --- 0.42884 0.42938 0.43010 0.43096 0.43202 Eigenvalues --- 0.43467 0.43558 0.43722 0.43770 0.43834 Eigenvalues --- 0.43959 0.44275 0.44391 0.44474 0.44621 Eigenvalues --- 0.44639 0.44670 0.44701 0.44833 0.44956 Eigenvalues --- 0.45533 0.45576 0.45840 0.46066 0.46290 Eigenvalues --- 0.46304 0.46321 0.46334 0.46356 0.46565 Eigenvalues --- 0.46731 0.46751 0.46987 0.47001 0.47014 Eigenvalues --- 0.47037 0.47048 0.47080 0.47098 0.47393 Eigenvalues --- 0.47411 0.47432 0.47476 0.47499 0.47574 Eigenvalues --- 0.47987 0.48637 0.51775 0.61298 1.32462 Eigenvalues --- 1.34634 RFO step: Lambda=-9.96357852D-06 EMin= 4.08122227D-05 Quartic linear search produced a step of -0.99482. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.29548043 RMS(Int)= 0.01264666 Iteration 2 RMS(Cart)= 0.09783193 RMS(Int)= 0.00112733 Iteration 3 RMS(Cart)= 0.00366904 RMS(Int)= 0.00015160 Iteration 4 RMS(Cart)= 0.00000471 RMS(Int)= 0.00015159 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67436 -0.00619 -0.00696 -0.00486 -0.01182 2.66254 R2 2.68020 0.00048 -0.01287 -0.00035 -0.01320 2.66700 R3 2.65661 0.00162 0.01481 -0.00846 0.00636 2.66296 R4 2.62897 0.01546 0.03201 -0.00083 0.03116 2.66012 R5 2.65211 0.01301 0.01314 0.00410 0.01725 2.66935 R6 2.65181 -0.00534 -0.01137 0.00092 -0.01046 2.64135 R7 2.69348 0.00460 0.00929 0.00086 0.01015 2.70363 R8 2.64708 -0.00236 -0.00679 0.00128 -0.00550 2.64158 R9 2.68769 -0.00785 -0.02089 -0.00329 -0.02418 2.66350 R10 2.64419 0.00673 0.01629 -0.00254 0.01376 2.65795 R11 2.69346 0.00452 0.00922 0.00072 0.00994 2.70340 R12 2.63929 0.01342 0.02594 0.00347 0.02941 2.66870 R13 2.64666 0.00315 0.01274 -0.00535 0.00747 2.65413 R14 2.65295 0.00658 0.00196 0.00076 0.00267 2.65562 R15 2.62346 0.00251 0.00617 0.00184 0.00808 2.63155 R16 2.67468 -0.00134 -0.00740 0.00257 -0.00463 2.67005 R17 2.62195 0.00211 0.00460 0.00022 0.00482 2.62677 R18 2.03539 0.00382 0.00989 0.00081 0.01070 2.04609 R19 2.64343 0.00192 0.00500 0.00100 0.00593 2.64936 R20 2.04555 0.00086 0.00227 0.00040 0.00267 2.04822 R21 2.62124 0.00152 0.00220 0.00024 0.00236 2.62360 R22 2.04462 0.00103 0.00279 0.00044 0.00323 2.04785 R23 2.63569 0.00087 0.00294 -0.00009 0.00285 2.63854 R24 2.04497 0.00119 0.00306 0.00064 0.00370 2.04868 R25 2.73505 -0.00034 -0.00096 0.00021 -0.00077 2.73428 R26 2.66140 0.00321 0.00584 0.00061 0.00632 2.66772 R27 2.63313 0.00207 0.00528 0.00044 0.00573 2.63886 R28 2.61354 0.00559 0.01295 0.00025 0.01320 2.62674 R29 2.63685 -0.00246 -0.00998 0.00121 -0.00879 2.62806 R30 2.04722 -0.00227 -0.00390 0.00203 -0.00186 2.04536 R31 2.63750 0.00304 0.01091 0.00063 0.01154 2.64903 R32 2.04622 0.00055 0.00155 0.00058 0.00214 2.04836 R33 2.63255 -0.00294 -0.00836 0.00053 -0.00783 2.62472 R34 2.04362 0.00149 0.00384 0.00047 0.00431 2.04793 R35 2.04416 0.00137 0.00386 0.00054 0.00440 2.04857 R36 2.16453 0.01421 0.01143 0.00259 0.01402 2.17855 R37 2.64217 0.00123 0.00595 0.00282 0.00877 2.65094 R38 2.64376 0.00207 0.00434 0.00237 0.00673 2.65049 R39 2.62391 0.00225 0.00472 0.00024 0.00494 2.62885 R40 2.66916 0.00080 0.00037 0.00008 0.00042 2.66958 R41 2.62673 0.00069 0.00044 0.00046 0.00090 2.62763 R42 2.04520 0.00042 0.00083 0.00003 0.00086 2.04606 R43 2.64648 0.00125 0.00296 0.00016 0.00314 2.64961 R44 2.04473 0.00120 0.00313 0.00045 0.00358 2.04830 R45 2.62165 0.00163 0.00275 0.00028 0.00304 2.62469 R46 2.04443 0.00113 0.00298 0.00039 0.00337 2.04780 R47 2.63669 0.00127 0.00225 0.00007 0.00232 2.63901 R48 2.04558 0.00094 0.00254 0.00039 0.00293 2.04851 R49 2.73365 0.00100 0.00231 -0.00021 0.00209 2.73574 R50 2.66415 0.00278 0.00530 -0.00043 0.00487 2.66902 R51 2.63957 0.00018 -0.00061 0.00023 -0.00038 2.63919 R52 2.62654 0.00159 0.00213 0.00021 0.00234 2.62888 R53 2.62509 0.00118 0.00208 0.00034 0.00242 2.62750 R54 2.04257 0.00130 0.00350 0.00029 0.00379 2.04636 R55 2.64622 0.00172 0.00323 0.00028 0.00352 2.64974 R56 2.04524 0.00095 0.00262 0.00049 0.00311 2.04835 R57 2.62273 0.00075 0.00169 0.00026 0.00195 2.62468 R58 2.04444 0.00111 0.00298 0.00040 0.00337 2.04781 R59 2.04560 0.00097 0.00251 0.00035 0.00287 2.04847 R60 2.16417 0.01435 0.01178 0.00264 0.01442 2.17859 R61 2.62079 0.02257 0.03444 -0.00222 0.03219 2.65298 R62 2.62769 0.00708 0.03203 -0.00544 0.02658 2.65427 R63 2.61391 0.00946 0.01242 -0.00224 0.01023 2.62413 R64 2.66046 0.00573 0.00701 0.00043 0.00742 2.66787 R65 2.63265 -0.00159 -0.00570 0.00136 -0.00431 2.62834 R66 2.06544 -0.00944 -0.02258 -0.00035 -0.02294 2.04250 R67 2.64254 0.00079 0.00571 0.00065 0.00635 2.64890 R68 2.04518 0.00080 0.00261 0.00055 0.00316 2.04834 R69 2.63683 -0.00577 -0.01268 0.00110 -0.01163 2.62519 R70 2.04417 0.00140 0.00328 0.00047 0.00375 2.04792 R71 2.63429 0.00269 0.00405 0.00049 0.00450 2.63879 R72 2.04380 0.00157 0.00424 0.00060 0.00484 2.04864 R73 2.74264 -0.00273 -0.00867 0.00079 -0.00787 2.73477 R74 2.68922 -0.00483 -0.02234 0.00296 -0.01931 2.66991 R75 2.63582 0.00086 0.00279 -0.00005 0.00274 2.63857 R76 2.62488 0.00154 0.00468 0.00095 0.00566 2.63054 R77 2.62504 0.00081 0.00159 0.00049 0.00208 2.62712 R78 2.03977 0.00233 0.00560 0.00100 0.00660 2.04637 R79 2.64395 0.00087 0.00443 0.00069 0.00509 2.64904 R80 2.04618 0.00064 0.00163 0.00035 0.00198 2.04815 R81 2.62521 -0.00023 -0.00176 0.00036 -0.00143 2.62378 R82 2.04497 0.00089 0.00243 0.00044 0.00286 2.04784 R83 2.04487 0.00128 0.00317 0.00061 0.00378 2.04864 R84 2.67879 -0.00403 -0.02078 -0.00503 -0.02579 2.65300 R85 2.65165 0.00312 0.00616 -0.00591 0.00025 2.65190 R86 2.63018 -0.00137 -0.00171 -0.00006 -0.00175 2.62844 R87 2.66548 0.00075 0.00195 0.00029 0.00226 2.66774 R88 2.62633 0.00011 -0.00006 0.00042 0.00038 2.62671 R89 2.03591 0.00223 0.00683 0.00160 0.00842 2.04433 R90 2.63676 0.00470 0.01147 0.00234 0.01380 2.65056 R91 2.04650 0.00057 0.00141 0.00021 0.00162 2.04812 R92 2.61754 0.00248 0.00550 0.00137 0.00685 2.62439 R93 2.04478 0.00099 0.00275 0.00046 0.00321 2.04799 R94 2.63705 0.00066 0.00168 0.00050 0.00217 2.63922 R95 2.04393 0.00163 0.00423 0.00080 0.00504 2.04897 R96 2.72904 0.00184 0.00251 0.00350 0.00601 2.73505 R97 2.66531 -0.00034 0.00244 0.00057 0.00297 2.66828 R98 2.64109 -0.00109 -0.00228 -0.00006 -0.00234 2.63875 R99 2.60953 0.00908 0.01858 0.00007 0.01864 2.62817 R100 2.62936 -0.00081 -0.00307 0.00009 -0.00299 2.62637 R101 2.03370 0.00385 0.00886 0.00189 0.01075 2.04445 R102 2.64171 0.00220 0.00660 0.00171 0.00833 2.65003 R103 2.04692 0.00045 0.00100 0.00027 0.00127 2.04820 R104 2.62287 0.00141 0.00019 0.00151 0.00171 2.62459 R105 2.04440 0.00113 0.00313 0.00048 0.00361 2.04801 R106 2.04339 0.00160 0.00476 0.00068 0.00545 2.04884 A1 2.05122 0.00676 0.02868 -0.00165 0.02704 2.07827 A2 2.16231 -0.02034 -0.05993 -0.00032 -0.06038 2.10192 A3 2.06955 0.01357 0.03135 0.00214 0.03335 2.10290 A4 2.11181 -0.00455 -0.02166 0.00222 -0.01938 2.09243 A5 2.12876 -0.00983 -0.00276 -0.00967 -0.01247 2.11629 A6 2.03794 0.01467 0.02872 0.00747 0.03617 2.07411 A7 2.11963 -0.00159 -0.00323 -0.00094 -0.00415 2.11548 A8 2.07622 0.00665 0.01738 0.00289 0.02021 2.09643 A9 2.08583 -0.00506 -0.01420 -0.00246 -0.01667 2.06916 A10 2.05785 0.00388 0.01400 -0.00046 0.01362 2.07147 A11 2.11839 -0.00337 -0.01245 -0.00114 -0.01363 2.10476 A12 2.10692 -0.00051 -0.00152 0.00160 0.00004 2.10696 A13 2.11952 -0.00013 -0.00362 -0.00149 -0.00515 2.11437 A14 2.05197 0.00260 0.02008 0.00110 0.02099 2.07296 A15 2.10762 -0.00239 -0.01394 0.00135 -0.01278 2.09484 A16 2.10514 -0.00435 -0.01417 0.00240 -0.01158 2.09355 A17 2.11387 0.00338 0.00998 -0.00603 0.00396 2.11783 A18 2.06024 0.00113 0.00755 0.00326 0.01084 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-0.00167 0.00286 0.00116 0.01317 D186 -3.11490 0.00036 -0.00547 0.00418 -0.00132 -3.11622 D187 -3.13290 -0.00040 -0.00993 -0.00556 -0.01541 3.13488 D188 0.02337 -0.00025 -0.01373 -0.00424 -0.01789 0.00549 D189 0.01166 0.00040 0.00020 0.00335 0.00354 0.01519 D190 -3.08860 0.00055 -0.00097 0.00623 0.00532 -3.08328 D191 3.13853 0.00023 0.00406 0.00203 0.00608 -3.13857 D192 0.03827 0.00038 0.00289 0.00491 0.00787 0.04614 D193 -0.01146 0.00074 0.00688 -0.00138 0.00555 -0.00592 D194 3.13545 0.00023 0.00827 0.00993 0.01809 -3.12964 D195 3.09192 0.00069 0.00853 -0.00406 0.00448 3.09641 D196 -0.04435 0.00018 0.00991 0.00726 0.01703 -0.02732 D197 0.06834 -0.00098 -0.04313 0.00276 -0.04039 0.02795 D198 -3.10583 -0.00135 -0.02861 0.01698 -0.01172 -3.11755 D199 -3.07758 -0.00060 -0.04442 -0.00645 -0.05098 -3.12857 D200 0.03143 -0.00096 -0.02989 0.00777 -0.02231 0.00912 D201 3.12324 0.00074 0.00581 -0.01406 -0.00808 3.11516 D202 -0.00218 0.00037 -0.00841 -0.01435 -0.02266 -0.02484 D203 -0.01255 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-0.00026 -0.00683 -0.01826 -0.02516 0.02115 D222 -3.11092 -0.00043 -0.03186 -0.02366 -0.05541 3.11686 D223 -3.12307 0.00078 0.02298 -0.01573 0.00698 -3.11609 D224 0.00288 0.00061 -0.00206 -0.02113 -0.02328 -0.02039 D225 3.10669 0.00074 0.03528 0.01687 0.05232 -3.12417 D226 -0.01264 0.00041 0.05141 0.01369 0.06526 0.05263 D227 -0.00582 -0.00064 0.00419 0.01459 0.01883 0.01301 D228 -3.12515 -0.00097 0.02032 0.01141 0.03177 -3.09338 D229 3.12339 0.00019 -0.00474 -0.00906 -0.01376 3.10963 D230 0.00558 -0.00030 -0.01923 -0.02683 -0.04597 -0.04039 D231 -0.00099 0.00042 0.02315 -0.00304 0.02017 0.01918 D232 -3.11880 -0.00008 0.00866 -0.02081 -0.01204 -3.13084 D233 -3.12640 -0.00018 0.00031 0.00938 0.00972 -3.11668 D234 0.00104 -0.00035 -0.00076 0.01942 0.01857 0.01961 D235 0.00119 -0.00035 -0.02240 0.00444 -0.01802 -0.01682 D236 3.12863 -0.00053 -0.02347 0.01448 -0.00917 3.11946 D237 -0.00361 -0.00004 -0.00414 -0.00035 -0.00448 -0.00809 D238 -3.12292 -0.00058 -0.02293 -0.00788 -0.03083 3.12944 D239 3.11459 0.00044 0.01007 0.01708 0.02727 -3.14133 D240 -0.00473 -0.00010 -0.00871 0.00955 0.00092 -0.00381 D241 0.00808 -0.00040 -0.01588 0.00239 -0.01349 -0.00542 D242 -3.13378 -0.00021 -0.00804 -0.00322 -0.01126 3.13815 D243 3.12729 0.00013 0.00300 0.00995 0.01298 3.14027 D244 -0.01457 0.00032 0.01084 0.00434 0.01521 0.00064 D245 -0.00771 0.00047 0.01670 -0.00097 0.01573 0.00801 D246 -3.12251 -0.00003 -0.00466 -0.01143 -0.01606 -3.13857 D247 3.13415 0.00028 0.00883 0.00465 0.01349 -3.13555 D248 0.01935 -0.00022 -0.01253 -0.00580 -0.01830 0.00105 D249 0.00318 -0.00009 0.00196 -0.00237 -0.00040 0.00278 D250 -3.11987 0.00012 0.00335 -0.01543 -0.01196 -3.13183 D251 3.11818 0.00039 0.02312 0.00807 0.03116 -3.13384 D252 -0.00487 0.00060 0.02452 -0.00500 0.01960 0.01473 D253 -0.00454 -0.00004 0.00327 -0.01021 -0.00696 -0.01150 D254 3.11607 0.00045 0.00848 -0.00699 0.00157 3.11764 D255 3.12024 -0.00024 0.00197 0.00161 0.00350 3.12374 D256 -0.04234 0.00025 0.00718 0.00483 0.01203 -0.03031 D257 0.00646 0.00041 -0.00466 -0.00278 -0.00729 -0.00083 D258 3.12770 0.00076 -0.01895 0.00003 -0.01885 3.10885 D259 -3.11747 -0.00003 -0.00907 -0.00557 -0.01454 -3.13200 D260 0.00378 0.00033 -0.02336 -0.00276 -0.02610 -0.02233 D261 -3.11489 -0.00097 -0.00495 -0.00362 -0.00870 -3.12360 D262 -0.00202 -0.00011 0.01906 0.00175 0.02071 0.01868 D263 0.00355 -0.00041 0.00082 -0.00003 0.00076 0.00431 D264 3.11642 0.00045 0.02483 0.00535 0.03017 -3.13660 D265 3.11251 0.00022 0.00736 0.00704 0.01435 3.12686 D266 -0.03544 0.00032 0.02308 -0.00494 0.01806 -0.01738 D267 -0.00450 -0.00012 0.02535 0.00363 0.02897 0.02447 D268 3.13074 -0.00002 0.04108 -0.00835 0.03268 -3.11977 D269 -0.00204 -0.00000 -0.00554 -0.00183 -0.00731 -0.00935 D270 -3.12872 -0.00029 -0.01690 -0.00964 -0.02650 3.12797 D271 -3.13727 -0.00012 -0.02117 0.01018 -0.01105 3.13486 D272 0.01924 -0.00040 -0.03253 0.00236 -0.03024 -0.01100 D273 0.00942 -0.00009 -0.01657 -0.00089 -0.01743 -0.00801 D274 -3.13179 -0.00023 -0.00999 -0.00248 -0.01247 3.13892 D275 3.13595 0.00021 -0.00508 0.00700 0.00193 3.13788 D276 -0.00526 0.00007 0.00150 0.00542 0.00689 0.00163 D277 -0.00997 0.00028 0.01861 0.00180 0.02039 0.01042 D278 -3.12260 -0.00061 -0.00563 -0.00355 -0.00926 -3.13186 D279 3.13124 0.00042 0.01201 0.00339 0.01542 -3.13653 D280 0.01861 -0.00046 -0.01223 -0.00196 -0.01424 0.00437 Item Value Threshold Converged? Maximum Force 0.026506 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 2.413682 0.001800 NO RMS Displacement 0.381325 0.001200 NO Predicted change in Energy=-1.030103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659717 -0.009259 0.002075 2 6 0 -0.037620 1.196200 -0.211813 3 6 0 -1.445090 1.197578 -0.235935 4 6 0 -2.174537 0.027827 -0.005131 5 6 0 -1.478665 -1.162077 0.227055 6 6 0 -0.072621 -1.196823 0.214640 7 7 0 0.576893 -2.425223 0.466663 8 6 0 0.558387 -3.566464 -0.351783 9 6 0 -0.021991 -3.753482 -1.603739 10 6 0 0.119440 -5.000826 -2.200653 11 6 0 0.820728 -6.037737 -1.569334 12 6 0 1.389651 -5.846868 -0.317373 13 6 0 1.256627 -4.604260 0.305335 14 6 0 1.681142 -4.087579 1.588458 15 6 0 1.233092 -2.751109 1.665849 16 6 0 1.413010 -1.980501 2.808618 17 6 0 2.083920 -2.564293 3.877793 18 6 0 2.558133 -3.881829 3.812314 19 6 0 2.355907 -4.650881 2.673531 20 1 0 2.704638 -5.676415 2.630596 21 1 0 3.077311 -4.305383 4.664079 22 1 0 2.240964 -1.984357 4.779984 23 1 0 1.045990 -0.964396 2.874356 24 1 0 1.927346 -6.650747 0.172488 25 1 0 0.911933 -6.998692 -2.061875 26 1 0 -0.331711 -5.174596 -3.170728 27 1 0 -0.581558 -2.967154 -2.094560 28 6 0 -2.221204 -2.344308 0.539326 29 7 0 -2.827465 -3.284851 0.816563 30 7 0 -3.583839 0.049239 -0.006459 31 6 0 -4.399269 0.544460 1.021997 32 6 0 -4.035785 1.096288 2.246173 33 6 0 -5.058577 1.507231 3.093796 34 6 0 -6.406199 1.363461 2.734389 35 6 0 -6.759524 0.796845 1.516513 36 6 0 -5.750845 0.378443 0.646034 37 6 0 -5.755492 -0.244518 -0.660758 38 6 0 -4.406697 -0.436778 -1.033065 39 6 0 -4.050508 -1.003353 -2.252658 40 6 0 -5.078676 -1.398522 -3.101166 41 6 0 -6.424270 -1.225119 -2.747010 42 6 0 -6.769819 -0.646352 -1.532625 43 1 0 -7.811054 -0.508802 -1.264339 44 1 0 -7.201468 -1.545929 -3.430638 45 1 0 -4.831350 -1.848127 -4.055949 46 1 0 -3.013375 -1.136560 -2.534185 47 1 0 -7.802473 0.681097 1.244539 48 1 0 -7.178916 1.696494 3.417247 49 1 0 -4.805285 1.945444 4.052278 50 1 0 -2.997348 1.204276 2.533032 51 6 0 -2.155907 2.389050 -0.585262 52 7 0 -2.741207 3.335341 -0.887004 53 7 0 0.648888 2.409624 -0.439051 54 6 0 1.307607 2.761895 -1.627713 55 6 0 1.457922 2.027690 -2.796748 56 6 0 2.130736 2.631278 -3.853858 57 6 0 2.634815 3.934991 -3.748495 58 6 0 2.455030 4.672007 -2.584734 59 6 0 1.776981 4.088376 -1.512578 60 6 0 1.366947 4.571410 -0.211473 61 6 0 0.655681 3.524111 0.415766 62 6 0 0.095108 3.673743 1.681110 63 6 0 0.261351 4.897531 2.319387 64 6 0 0.971581 5.944944 1.716415 65 6 0 1.525851 5.789123 0.452975 66 1 0 2.073094 6.600795 -0.012832 67 1 0 1.081512 6.887040 2.240540 68 1 0 -0.175155 5.044265 3.300526 69 1 0 -0.466386 2.877175 2.153190 70 1 0 2.824687 5.688562 -2.512443 71 1 0 3.153535 4.376442 -4.591398 72 1 0 2.258650 2.081329 -4.779119 73 1 0 1.048738 1.031909 -2.892725 74 7 0 2.068628 -0.031369 -0.014214 75 6 0 2.856471 -0.642173 -1.002737 76 6 0 2.462464 -1.315669 -2.154167 77 6 0 3.460741 -1.797593 -2.992783 78 6 0 4.818445 -1.605407 -2.697760 79 6 0 5.203355 -0.917643 -1.554299 80 6 0 4.217420 -0.427275 -0.695232 81 6 0 4.259359 0.321480 0.542654 82 6 0 2.922550 0.548834 0.936318 83 6 0 2.611137 1.214844 2.116863 84 6 0 3.665069 1.681957 2.893151 85 6 0 4.998928 1.481260 2.509627 86 6 0 5.302583 0.796959 1.339803 87 1 0 6.333237 0.632856 1.046016 88 1 0 5.798162 1.860172 3.135877 89 1 0 3.446625 2.215239 3.811107 90 1 0 1.586146 1.370298 2.426185 91 1 0 6.252404 -0.765739 -1.326132 92 1 0 5.572346 -1.996626 -3.370881 93 1 0 3.179531 -2.335837 -3.890487 94 1 0 1.418417 -1.470065 -2.391752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531577 0.0437460 0.0333777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8735.0205207483 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8735.0024293682 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.26D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.29D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 0.004426 -0.002067 0.005273 Ang= 0.82 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998572 0.039242 0.008751 0.035167 Ang= 6.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159038883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 5372 2843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-13 for 5959 5945. Error on total polarization charges = 0.09908 SCF Done: E(RB3LYP) = -2482.49687536 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003051351 -0.000847197 -0.000408407 2 6 -0.000317941 0.000915386 -0.001510494 3 6 -0.000365552 0.000637878 0.000557267 4 6 0.000316091 0.000072373 -0.000331093 5 6 0.000188690 -0.000334465 0.000641414 6 6 -0.000575199 -0.001344436 0.000938887 7 7 0.000361497 0.002221012 -0.001907517 8 6 0.001066855 -0.001446492 0.000081446 9 6 0.000154684 -0.000090051 -0.000622795 10 6 0.000310382 -0.000264665 -0.000262575 11 6 -0.000000642 0.000113525 0.000120526 12 6 -0.000381173 0.000020293 0.000145592 13 6 0.000473777 0.000364212 0.000334773 14 6 -0.000147124 -0.000124854 -0.000069229 15 6 -0.000624928 -0.000313016 0.001111082 16 6 -0.000055110 -0.000227213 -0.000785731 17 6 -0.000170470 0.000280985 -0.000089770 18 6 0.000200558 0.000114811 0.000191476 19 6 0.000157252 -0.000005681 -0.000095062 20 1 -0.000031383 0.000223845 -0.000010668 21 1 0.000056813 0.000061377 0.000161730 22 1 0.000025982 -0.000185085 0.000095723 23 1 -0.000001817 -0.000958964 0.000134448 24 1 0.000232243 0.000114852 0.000034670 25 1 -0.000020081 0.000191517 0.000021678 26 1 -0.000232236 0.000104601 -0.000015702 27 1 -0.000963958 0.000107793 0.000138412 28 6 0.001047522 -0.002368149 -0.002259173 29 7 -0.001755002 0.002659062 0.001006271 30 7 0.000578633 -0.000620596 0.000399143 31 6 0.000024320 -0.000161520 -0.000107953 32 6 0.000282472 0.000156983 -0.000004430 33 6 -0.000027587 -0.000144237 -0.000054293 34 6 -0.000058709 -0.000070386 0.000035246 35 6 0.000004853 0.000158699 0.000008276 36 6 -0.000166826 0.000268686 -0.000050706 37 6 -0.000082426 -0.000240055 0.000077041 38 6 0.000138713 0.000278137 0.000221264 39 6 0.000342480 -0.000070340 0.000296819 40 6 0.000008243 0.000123584 0.000077039 41 6 -0.000097629 0.000048751 -0.000045722 42 6 -0.000004058 -0.000092537 -0.000049503 43 1 -0.000133293 0.000013483 0.000057155 44 1 -0.000126584 0.000127573 -0.000034997 45 1 0.000084711 0.000074112 -0.000159070 46 1 0.000148697 0.000106223 0.000018632 47 1 -0.000145926 -0.000054569 -0.000081674 48 1 -0.000126911 -0.000116011 0.000030879 49 1 0.000073454 -0.000066586 0.000147833 50 1 0.000054386 0.000037749 0.000084123 51 6 0.000713931 0.002882530 0.000298391 52 7 -0.001938658 -0.002525713 -0.000752080 53 7 0.001030475 -0.000895501 0.000735903 54 6 0.000700924 0.000504241 -0.000602570 55 6 0.000221449 0.000856635 0.001599422 56 6 0.000095173 -0.000432423 -0.000086311 57 6 0.000356010 0.000091343 -0.000073388 58 6 -0.000146701 -0.000081709 0.000025045 59 6 -0.000520595 -0.000133658 -0.000424254 60 6 0.000312026 -0.000375942 -0.000308836 61 6 0.000637332 0.000874822 -0.000133724 62 6 0.000713407 0.000331735 0.000325442 63 6 0.000275808 0.000167621 0.000277216 64 6 0.000080324 0.000046218 -0.000027878 65 6 -0.000485818 0.000034929 -0.000128653 66 1 0.000227423 -0.000115402 0.000003775 67 1 -0.000089966 -0.000182291 -0.000016929 68 1 -0.000230053 -0.000164979 -0.000009028 69 1 -0.000747861 0.000046623 0.000116265 70 1 0.000094496 -0.000184438 0.000079348 71 1 -0.000047999 -0.000086198 -0.000200488 72 1 -0.000184751 0.000148844 -0.000166016 73 1 -0.000431290 -0.000397756 0.000035402 74 7 0.000122974 -0.001901045 -0.000333847 75 6 -0.000455569 0.001828732 0.000579781 76 6 -0.000914867 -0.000458823 -0.000053984 77 6 -0.000267391 -0.000200704 -0.000340731 78 6 0.000188257 0.000215207 0.000022014 79 6 -0.000000284 -0.000489162 -0.000412477 80 6 -0.000005027 -0.000746296 -0.000611702 81 6 -0.000119759 0.000275003 0.000331591 82 6 -0.000319667 0.000073855 0.000411823 83 6 -0.000153142 0.000808143 0.000450165 84 6 -0.000251317 0.000194497 0.000387733 85 6 0.000042764 -0.000282302 0.000082839 86 6 -0.000188030 0.000271575 0.000043702 87 1 0.000120543 0.000055565 -0.000375173 88 1 0.000138617 -0.000098389 0.000054553 89 1 -0.000154250 -0.000288576 -0.000094768 90 1 -0.000726705 0.000067263 0.000258065 91 1 0.000199265 0.000044425 0.000442262 92 1 0.000167230 0.000097798 -0.000008790 93 1 -0.000165595 0.000148423 0.000058183 94 1 -0.000665230 0.000524884 0.000330430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051351 RMS 0.000614657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415729 RMS 0.000508067 Search for a local minimum. Step number 38 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 36 DE= 5.29D-04 DEPred=-1.03D-04 R=-5.14D+00 Trust test=-5.14D+00 RLast= 2.68D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99267. Iteration 1 RMS(Cart)= 0.10386417 RMS(Int)= 0.00107360 Iteration 2 RMS(Cart)= 0.00317288 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00124 0.00479 0.00000 0.00479 2.66733 R2 2.66700 0.00080 0.00027 0.00000 0.00027 2.66726 R3 2.66296 0.00342 0.00847 0.00000 0.00847 2.67143 R4 2.66012 -0.00141 0.00101 0.00000 0.00101 2.66114 R5 2.66935 -0.00068 -0.00401 0.00000 -0.00401 2.66535 R6 2.64135 0.00053 -0.00096 0.00000 -0.00096 2.64039 R7 2.70363 -0.00044 -0.00080 0.00000 -0.00080 2.70282 R8 2.64158 0.00084 -0.00131 0.00000 -0.00131 2.64027 R9 2.66350 0.00078 0.00316 0.00000 0.00316 2.66666 R10 2.65795 0.00038 0.00259 0.00000 0.00259 2.66055 R11 2.70340 -0.00033 -0.00067 0.00000 -0.00067 2.70273 R12 2.66870 -0.00022 -0.00331 0.00000 -0.00331 2.66539 R13 2.65413 0.00076 0.00530 0.00000 0.00530 2.65942 R14 2.65562 0.00029 -0.00070 0.00000 -0.00070 2.65492 R15 2.63155 -0.00075 -0.00186 0.00000 -0.00186 2.62968 R16 2.67005 -0.00078 -0.00279 0.00000 -0.00279 2.66726 R17 2.62677 -0.00019 -0.00019 0.00000 -0.00019 2.62658 R18 2.04609 -0.00037 -0.00075 0.00000 -0.00075 2.04534 R19 2.64936 -0.00042 -0.00089 0.00000 -0.00089 2.64847 R20 2.04822 -0.00013 -0.00039 0.00000 -0.00039 2.04784 R21 2.62360 -0.00016 -0.00015 0.00000 -0.00015 2.62345 R22 2.04785 -0.00016 -0.00043 0.00000 -0.00043 2.04742 R23 2.63854 -0.00004 0.00010 0.00000 0.00010 2.63864 R24 2.04868 -0.00021 -0.00062 0.00000 -0.00062 2.04805 R25 2.73428 -0.00028 -0.00019 0.00000 -0.00019 2.73409 R26 2.66772 0.00011 -0.00045 0.00000 -0.00045 2.66727 R27 2.63886 -0.00018 -0.00041 0.00000 -0.00041 2.63845 R28 2.62674 0.00007 -0.00018 0.00000 -0.00018 2.62655 R29 2.62806 -0.00032 -0.00124 0.00000 -0.00124 2.62682 R30 2.04536 -0.00090 -0.00204 0.00000 -0.00204 2.04332 R31 2.64903 -0.00044 -0.00057 0.00000 -0.00057 2.64847 R32 2.04836 -0.00018 -0.00057 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0.00538 -3.12662 D260 -0.02233 0.00030 0.00261 0.00000 0.00261 -0.01972 D261 -3.12360 -0.00006 0.00369 0.00000 0.00369 -3.11990 D262 0.01868 -0.00016 -0.00154 0.00000 -0.00154 0.01714 D263 0.00431 -0.00005 0.00007 0.00000 0.00007 0.00438 D264 -3.13660 -0.00015 -0.00517 0.00000 -0.00517 3.14142 D265 3.12686 -0.00024 -0.00690 0.00000 -0.00690 3.11996 D266 -0.01738 -0.00008 0.00511 0.00000 0.00511 -0.01228 D267 0.02447 -0.00031 -0.00346 0.00000 -0.00346 0.02101 D268 -3.11977 -0.00016 0.00855 0.00000 0.00855 -3.11122 D269 -0.00935 0.00009 0.00173 0.00000 0.00173 -0.00762 D270 3.12797 0.00027 0.00944 0.00000 0.00944 3.13741 D271 3.13486 -0.00007 -0.01015 0.00000 -0.01015 3.12471 D272 -0.01100 0.00012 -0.00244 0.00000 -0.00244 -0.01344 D273 -0.00801 0.00014 0.00077 0.00000 0.00077 -0.00724 D274 3.13892 0.00008 0.00241 0.00000 0.00241 3.14133 D275 3.13788 -0.00005 -0.00698 0.00000 -0.00698 3.13090 D276 0.00163 -0.00010 -0.00534 0.00000 -0.00534 -0.00371 D277 0.01042 -0.00016 -0.00167 0.00000 -0.00167 0.00875 D278 -3.13186 -0.00005 0.00357 0.00000 0.00357 -3.12829 D279 -3.13653 -0.00010 -0.00331 0.00000 -0.00331 -3.13984 D280 0.00437 -0.00000 0.00193 0.00000 0.00193 0.00631 Item Value Threshold Converged? Maximum Force 0.003416 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.514405 0.001800 NO RMS Displacement 0.104679 0.001200 NO Predicted change in Energy=-6.593073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662039 -0.002639 -0.004132 2 6 0 -0.049044 1.198571 -0.213325 3 6 0 -1.456949 1.182017 -0.237745 4 6 0 -2.172324 0.004447 -0.005742 5 6 0 -1.463401 -1.176020 0.230920 6 6 0 -0.055840 -1.198869 0.210085 7 7 0 0.600550 -2.424092 0.449630 8 6 0 0.543891 -3.564679 -0.372782 9 6 0 -0.054833 -3.731288 -1.617865 10 6 0 0.059053 -4.974824 -2.228228 11 6 0 0.757420 -6.025943 -1.618590 12 6 0 1.355648 -5.851474 -0.378036 13 6 0 1.248557 -4.612764 0.257424 14 6 0 1.724487 -4.104763 1.525772 15 6 0 1.298368 -2.762544 1.621086 16 6 0 1.527221 -1.999798 2.760252 17 6 0 2.230546 -2.591938 3.802820 18 6 0 2.685481 -3.914719 3.716160 19 6 0 2.430927 -4.678423 2.584661 20 1 0 2.766163 -5.707444 2.527121 21 1 0 3.231781 -4.346949 4.546018 22 1 0 2.426551 -2.017238 4.700363 23 1 0 1.170668 -0.981915 2.837357 24 1 0 1.896656 -6.663989 0.092833 25 1 0 0.829277 -6.982472 -2.122326 26 1 0 -0.402592 -5.130514 -3.196206 27 1 0 -0.591604 -2.926125 -2.102699 28 6 0 -2.191902 -2.359007 0.570565 29 7 0 -2.786898 -3.299528 0.866142 30 7 0 -3.583452 0.007205 -0.009516 31 6 0 -4.403431 0.418542 1.049832 32 6 0 -4.045011 0.889601 2.308636 33 6 0 -5.071756 1.223641 3.184413 34 6 0 -6.417786 1.087512 2.816490 35 6 0 -6.765714 0.609612 1.559800 36 6 0 -5.753112 0.268087 0.660837 37 6 0 -5.750062 -0.254178 -0.689493 38 6 0 -4.398654 -0.404972 -1.072200 39 6 0 -4.034392 -0.877679 -2.328725 40 6 0 -5.057121 -1.212516 -3.208887 41 6 0 -6.404826 -1.075606 -2.847407 42 6 0 -6.758536 -0.596384 -1.592828 43 1 0 -7.801516 -0.487881 -1.318783 44 1 0 -7.177327 -1.345416 -3.557558 45 1 0 -4.804283 -1.585262 -4.194543 46 1 0 -2.995576 -0.981956 -2.615656 47 1 0 -7.807424 0.501356 1.280871 48 1 0 -7.193541 1.356626 3.523351 49 1 0 -4.823412 1.595029 4.171723 50 1 0 -3.007586 0.992985 2.600753 51 6 0 -2.179463 2.368817 -0.577100 52 7 0 -2.769685 3.312062 -0.873576 53 7 0 0.611867 2.424626 -0.435432 54 6 0 1.320077 2.781356 -1.595471 55 6 0 1.561896 2.037138 -2.744062 56 6 0 2.274040 2.646563 -3.770636 57 6 0 2.725651 3.968557 -3.659588 58 6 0 2.458804 4.714005 -2.518832 59 6 0 1.743208 4.122715 -1.475970 60 6 0 1.255115 4.611325 -0.204726 61 6 0 0.546638 3.553086 0.403289 62 6 0 -0.062213 3.699688 1.645924 63 6 0 0.044693 4.933979 2.276066 64 6 0 0.746095 5.995338 1.688110 65 6 0 1.354901 5.840514 0.450099 66 1 0 1.898544 6.660806 -0.003950 67 1 0 0.811983 6.944302 2.206744 68 1 0 -0.424947 5.074193 3.242551 69 1 0 -0.601514 2.886586 2.114510 70 1 0 2.791451 5.742602 -2.441781 71 1 0 3.278850 4.414516 -4.477515 72 1 0 2.479356 2.085779 -4.674889 73 1 0 1.209137 1.019989 -2.841324 74 7 0 2.075662 -0.008836 -0.012476 75 6 0 2.891026 -0.642576 -0.967330 76 6 0 2.533278 -1.349990 -2.110246 77 6 0 3.553243 -1.857745 -2.906047 78 6 0 4.901498 -1.659380 -2.579162 79 6 0 5.253349 -0.936629 -1.447535 80 6 0 4.244092 -0.419057 -0.633079 81 6 0 4.258152 0.380512 0.571064 82 6 0 2.913037 0.617943 0.927765 83 6 0 2.582023 1.332407 2.074177 84 6 0 3.620387 1.831713 2.851308 85 6 0 4.960916 1.618394 2.502683 86 6 0 5.286339 0.889443 1.367137 87 1 0 6.322624 0.713199 1.102956 88 1 0 5.747370 2.021260 3.129736 89 1 0 3.383985 2.394654 3.746660 90 1 0 1.553171 1.492024 2.364609 91 1 0 6.295694 -0.771210 -1.200757 92 1 0 5.673176 -2.068520 -3.220351 93 1 0 3.296156 -2.415588 -3.798879 94 1 0 1.498078 -1.498205 -2.383993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532205 0.0437438 0.0332142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.5995998786 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.5815052265 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000039 -0.000014 0.000038 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.004388 0.002053 -0.005235 Ang= -0.82 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161450688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 5946 5291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 9.67D-15 for 2843 2769. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740447 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088324 0.000059350 0.000054038 2 6 0.000087190 -0.000036557 0.000002818 3 6 -0.000059124 0.000017529 0.000031673 4 6 0.000026500 -0.000021937 0.000015412 5 6 -0.000065170 -0.000034857 -0.000007476 6 6 0.000057521 -0.000074808 0.000022761 7 7 -0.000073867 0.000063687 0.000090176 8 6 0.000075763 -0.000007655 -0.000055475 9 6 -0.000014740 -0.000002524 0.000000450 10 6 0.000018163 0.000006772 -0.000006549 11 6 -0.000000299 -0.000000055 0.000003114 12 6 -0.000015278 0.000018917 0.000016282 13 6 0.000002964 -0.000031383 -0.000004549 14 6 0.000007637 0.000010738 -0.000000115 15 6 0.000036705 -0.000004117 -0.000063217 16 6 0.000022458 0.000012959 0.000040638 17 6 -0.000033117 -0.000039612 -0.000017022 18 6 0.000000595 0.000031939 -0.000006597 19 6 -0.000008906 -0.000013333 0.000021246 20 1 0.000005649 0.000005185 0.000009400 21 1 0.000009445 0.000002335 0.000002845 22 1 0.000004441 -0.000001569 0.000004051 23 1 -0.000011368 -0.000005176 -0.000042042 24 1 0.000014980 -0.000002867 0.000004983 25 1 -0.000002728 0.000006945 0.000003005 26 1 -0.000011049 0.000003682 0.000003192 27 1 -0.000006588 -0.000017181 -0.000005861 28 6 0.000038163 -0.000048153 -0.000026615 29 7 -0.000038896 0.000072263 0.000019850 30 7 0.000026467 0.000006420 -0.000023121 31 6 0.000023746 -0.000007066 -0.000005589 32 6 -0.000007168 0.000005166 0.000015224 33 6 0.000005251 -0.000003822 -0.000002153 34 6 -0.000003565 -0.000002201 -0.000001075 35 6 0.000001783 -0.000006072 -0.000004329 36 6 -0.000007704 0.000020731 0.000006132 37 6 -0.000007572 -0.000020398 -0.000009416 38 6 0.000006260 0.000005125 0.000013216 39 6 -0.000004545 -0.000003455 0.000000038 40 6 0.000002783 0.000004861 0.000005380 41 6 -0.000001057 0.000002939 0.000000124 42 6 0.000000371 0.000009041 0.000009389 43 1 -0.000005033 -0.000000133 0.000000903 44 1 -0.000004769 0.000005823 -0.000001193 45 1 0.000000352 0.000004099 -0.000004192 46 1 0.000007133 0.000005582 -0.000000222 47 1 -0.000005850 -0.000000366 -0.000000317 48 1 -0.000004129 -0.000003708 0.000002214 49 1 0.000001562 -0.000003601 0.000004631 50 1 0.000002568 -0.000000225 -0.000002505 51 6 0.000008840 0.000075888 0.000011501 52 7 -0.000040299 -0.000068936 -0.000033974 53 7 -0.000049808 0.000059136 -0.000058735 54 6 0.000052501 0.000015395 0.000016043 55 6 -0.000000498 -0.000004058 0.000023727 56 6 -0.000023703 0.000025491 0.000020060 57 6 0.000016065 -0.000035908 -0.000003012 58 6 -0.000005894 -0.000006671 -0.000017631 59 6 -0.000004164 0.000044156 -0.000018532 60 6 -0.000009828 0.000028814 0.000025432 61 6 0.000032733 -0.000047720 0.000019906 62 6 -0.000011066 -0.000005613 -0.000008944 63 6 0.000007297 0.000003914 0.000001630 64 6 0.000008551 -0.000001070 -0.000007006 65 6 -0.000012444 -0.000023914 -0.000013725 66 1 0.000013159 0.000003520 -0.000007330 67 1 -0.000006917 -0.000006810 -0.000003668 68 1 -0.000011007 -0.000000424 -0.000003492 69 1 0.000005486 0.000008635 0.000014794 70 1 0.000003072 -0.000006106 0.000002877 71 1 0.000001184 -0.000002008 -0.000006572 72 1 -0.000006772 0.000010732 -0.000002945 73 1 0.000016256 -0.000033828 -0.000055898 74 7 0.000071880 0.000042999 -0.000110558 75 6 -0.000013775 -0.000026611 0.000010448 76 6 0.000006111 0.000000485 0.000013101 77 6 -0.000020034 -0.000000465 -0.000006352 78 6 0.000013548 0.000008793 0.000008512 79 6 0.000009395 -0.000024359 0.000012067 80 6 -0.000007890 0.000036042 0.000037514 81 6 0.000009473 -0.000035331 -0.000035076 82 6 -0.000021859 -0.000025411 0.000003836 83 6 0.000010335 -0.000015310 0.000029100 84 6 -0.000028727 -0.000000558 0.000005375 85 6 0.000010422 -0.000000985 -0.000006621 86 6 -0.000026707 0.000021694 0.000000756 87 1 0.000011545 -0.000013619 -0.000000285 88 1 0.000005369 -0.000000413 0.000003313 89 1 0.000004751 -0.000008392 -0.000001563 90 1 -0.000020354 -0.000008258 0.000017825 91 1 0.000010105 0.000010729 -0.000000033 92 1 0.000004802 -0.000004401 -0.000005512 93 1 -0.000001328 0.000007863 0.000002119 94 1 -0.000015413 0.000013636 0.000013977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110558 RMS 0.000025542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133044 RMS 0.000019057 Search for a local minimum. Step number 39 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00006 0.00102 0.00123 0.00521 0.00887 Eigenvalues --- 0.00930 0.01289 0.01424 0.01618 0.01628 Eigenvalues --- 0.01710 0.01714 0.01751 0.01760 0.01768 Eigenvalues --- 0.01779 0.01825 0.01845 0.01866 0.01884 Eigenvalues --- 0.01888 0.01899 0.01909 0.01910 0.01927 Eigenvalues --- 0.01934 0.01941 0.01959 0.01966 0.01978 Eigenvalues --- 0.01979 0.01989 0.02013 0.02029 0.02083 Eigenvalues --- 0.02093 0.02101 0.02118 0.02121 0.02122 Eigenvalues --- 0.02124 0.02127 0.02128 0.02134 0.02137 Eigenvalues --- 0.02148 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02157 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02170 Eigenvalues --- 0.02177 0.02184 0.02190 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02199 0.02199 0.02203 Eigenvalues --- 0.02205 0.02206 0.02206 0.02208 0.02210 Eigenvalues --- 0.02212 0.02214 0.02215 0.02216 0.02222 Eigenvalues --- 0.02226 0.02299 0.02320 0.02525 0.02657 Eigenvalues --- 0.02851 0.03205 0.04063 0.04951 0.04993 Eigenvalues --- 0.05030 0.06037 0.06254 0.12031 0.12632 Eigenvalues --- 0.15736 0.15816 0.15912 0.15946 0.15958 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16008 0.16016 0.16027 0.16045 0.16186 Eigenvalues --- 0.17940 0.18222 0.20883 0.21449 0.21980 Eigenvalues --- 0.21986 0.21999 0.22000 0.22001 0.22006 Eigenvalues --- 0.22058 0.22363 0.22538 0.22590 0.22602 Eigenvalues --- 0.22622 0.22647 0.22684 0.22732 0.23154 Eigenvalues --- 0.23808 0.24122 0.24393 0.24499 0.24510 Eigenvalues --- 0.24545 0.24560 0.24682 0.24821 0.24854 Eigenvalues --- 0.24892 0.24945 0.24965 0.24986 0.24991 Eigenvalues --- 0.25004 0.25021 0.25051 0.25196 0.25474 Eigenvalues --- 0.26086 0.26532 0.28186 0.30582 0.33791 Eigenvalues --- 0.35429 0.35547 0.35564 0.35566 0.35572 Eigenvalues --- 0.35573 0.35580 0.35580 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35584 0.35587 0.35590 Eigenvalues --- 0.35591 0.35593 0.35603 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35619 Eigenvalues --- 0.35694 0.35706 0.35771 0.35833 0.35894 Eigenvalues --- 0.35938 0.35971 0.36335 0.36398 0.36539 Eigenvalues --- 0.36588 0.36772 0.37044 0.37856 0.38321 Eigenvalues --- 0.39425 0.40076 0.40318 0.40546 0.40688 Eigenvalues --- 0.40890 0.41085 0.41323 0.42004 0.42209 Eigenvalues --- 0.42590 0.42696 0.42723 0.42792 0.42839 Eigenvalues --- 0.42879 0.42911 0.43003 0.43081 0.43153 Eigenvalues --- 0.43346 0.43551 0.43689 0.43749 0.43976 Eigenvalues --- 0.44067 0.44243 0.44361 0.44436 0.44571 Eigenvalues --- 0.44624 0.44655 0.44661 0.44970 0.45004 Eigenvalues --- 0.45164 0.45623 0.46105 0.46220 0.46293 Eigenvalues --- 0.46304 0.46323 0.46356 0.46373 0.46521 Eigenvalues --- 0.46619 0.46905 0.46991 0.47015 0.47025 Eigenvalues --- 0.47036 0.47050 0.47090 0.47158 0.47387 Eigenvalues --- 0.47402 0.47439 0.47462 0.47529 0.47923 Eigenvalues --- 0.48376 0.48441 0.50652 0.62614 1.34634 Eigenvalues --- 1.35246 Eigenvalue 1 is 5.99D-05 Eigenvector: D12 D10 D11 D9 D16 1 -0.30831 -0.30737 -0.22554 -0.22460 0.19996 D168 D166 D40 D39 D19 1 0.16471 0.15282 -0.15194 -0.14688 -0.13420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 RFO step: Lambda=-9.96601504D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76716 0.23284 Iteration 1 RMS(Cart)= 0.09858342 RMS(Int)= 0.00121082 Iteration 2 RMS(Cart)= 0.00375350 RMS(Int)= 0.00003934 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00003931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00002 -0.00111 0.00016 -0.00092 2.66642 R2 2.66726 0.00005 -0.00006 -0.01095 -0.01102 2.65625 R3 2.67143 -0.00001 -0.00197 0.00943 0.00746 2.67889 R4 2.66114 -0.00006 -0.00024 0.00144 0.00123 2.66237 R5 2.66535 -0.00000 0.00093 0.00341 0.00434 2.66969 R6 2.64039 0.00002 0.00022 -0.00061 -0.00038 2.64000 R7 2.70282 -0.00002 0.00019 0.00257 0.00276 2.70558 R8 2.64027 0.00001 0.00031 -0.00132 -0.00104 2.63922 R9 2.66666 0.00003 -0.00074 -0.00393 -0.00466 2.66200 R10 2.66055 -0.00004 -0.00060 0.00227 0.00163 2.66218 R11 2.70273 -0.00002 0.00016 0.00258 0.00274 2.70547 R12 2.66539 -0.00004 0.00077 0.00725 0.00802 2.67340 R13 2.65942 -0.00002 -0.00123 0.00064 -0.00061 2.65882 R14 2.65492 0.00005 0.00016 -0.01374 -0.01359 2.64133 R15 2.62968 -0.00001 0.00043 -0.00086 -0.00044 2.62925 R16 2.66726 -0.00000 0.00065 0.00200 0.00263 2.66989 R17 2.62658 -0.00002 0.00004 0.00142 0.00147 2.62805 R18 2.04534 -0.00002 0.00017 0.00041 0.00059 2.04593 R19 2.64847 -0.00001 0.00021 0.00096 0.00118 2.64965 R20 2.04784 -0.00000 0.00009 0.00001 0.00010 2.04793 R21 2.62345 -0.00001 0.00003 0.00032 0.00037 2.62382 R22 2.04742 -0.00001 0.00010 0.00014 0.00024 2.04766 R23 2.63864 -0.00001 -0.00002 0.00071 0.00068 2.63932 R24 2.04805 -0.00001 0.00014 0.00004 0.00019 2.04824 R25 2.73409 -0.00001 0.00005 0.00018 0.00024 2.73433 R26 2.66727 0.00001 0.00011 -0.00380 -0.00368 2.66359 R27 2.63845 -0.00001 0.00010 0.00175 0.00185 2.64029 R28 2.62655 0.00002 0.00004 -0.00685 -0.00681 2.61975 R29 2.62682 0.00002 0.00029 -0.00365 -0.00336 2.62346 R30 2.04332 -0.00000 0.00047 -0.00532 -0.00484 2.03847 R31 2.64847 -0.00004 0.00013 0.00363 0.00377 2.65224 R32 2.04779 -0.00000 0.00013 0.00001 0.00014 2.04793 R33 2.62416 0.00001 0.00013 0.00030 0.00043 2.62459 R34 2.04748 -0.00001 0.00011 0.00016 0.00027 2.04775 R35 2.04805 -0.00001 0.00012 0.00012 0.00024 2.04829 R36 2.17603 -0.00008 0.00059 -0.00039 0.00019 2.17622 R37 2.64817 -0.00000 0.00064 0.00036 0.00100 2.64917 R38 2.64814 0.00000 0.00055 -0.00059 -0.00004 2.64810 R39 2.62865 -0.00001 0.00005 0.00008 0.00012 2.62878 R40 2.66953 -0.00000 0.00001 -0.00077 -0.00076 2.66877 R41 2.62718 -0.00000 0.00011 -0.00039 -0.00028 2.62690 R42 2.04603 -0.00000 0.00001 0.00001 0.00001 2.04605 R43 2.64946 -0.00001 0.00004 0.00043 0.00046 2.64992 R44 2.04788 -0.00001 0.00010 0.00010 0.00020 2.04808 R45 2.62442 -0.00001 0.00006 0.00018 0.00025 2.62466 R46 2.04743 -0.00001 0.00009 0.00013 0.00021 2.04764 R47 2.63895 -0.00001 0.00001 0.00039 0.00041 2.63936 R48 2.04814 -0.00001 0.00009 0.00006 0.00015 2.04828 R49 2.73597 0.00000 -0.00005 0.00028 0.00023 2.73620 R50 2.66947 -0.00002 -0.00011 0.00108 0.00098 2.67045 R51 2.63895 0.00000 0.00005 -0.00059 -0.00054 2.63842 R52 2.62869 -0.00000 0.00005 -0.00067 -0.00063 2.62806 R53 2.62718 -0.00001 0.00008 0.00027 0.00034 2.62752 R54 2.04609 -0.00001 0.00006 0.00010 0.00016 2.04625 R55 2.64948 -0.00001 0.00006 0.00013 0.00020 2.64967 R56 2.04788 -0.00000 0.00011 -0.00002 0.00009 2.04797 R57 2.62443 -0.00000 0.00006 0.00009 0.00015 2.62458 R58 2.04743 -0.00001 0.00009 0.00015 0.00023 2.04766 R59 2.04814 -0.00001 0.00008 0.00007 0.00015 2.04828 R60 2.17604 -0.00009 0.00060 -0.00023 0.00036 2.17640 R61 2.65539 -0.00006 -0.00056 -0.00377 -0.00435 2.65104 R62 2.65984 -0.00005 -0.00130 0.00665 0.00534 2.66518 R63 2.62638 -0.00001 -0.00052 -0.00406 -0.00459 2.62179 R64 2.66750 -0.00000 0.00009 -0.00414 -0.00406 2.66344 R65 2.62692 0.00001 0.00033 -0.00223 -0.00190 2.62502 R66 2.04273 0.00003 -0.00005 -0.00528 -0.00534 2.03739 R67 2.64828 -0.00002 0.00014 0.00231 0.00246 2.65074 R68 2.04781 -0.00001 0.00012 0.00023 0.00035 2.04816 R69 2.62408 0.00003 0.00026 -0.00068 -0.00042 2.62367 R70 2.04747 -0.00001 0.00011 0.00001 0.00012 2.04758 R71 2.63836 -0.00001 0.00010 0.00127 0.00137 2.63973 R72 2.04807 -0.00001 0.00013 0.00006 0.00019 2.04826 R73 2.73393 0.00001 0.00020 -0.00102 -0.00081 2.73312 R74 2.66679 0.00003 0.00073 -0.00138 -0.00065 2.66613 R75 2.63863 -0.00001 -0.00001 0.00087 0.00086 2.63948 R76 2.62960 -0.00001 0.00022 0.00017 0.00038 2.62997 R77 2.62664 -0.00000 0.00011 0.00024 0.00035 2.62699 R78 2.04541 -0.00001 0.00022 -0.00114 -0.00091 2.04449 R79 2.64841 -0.00001 0.00015 0.00138 0.00153 2.64994 R80 2.04782 -0.00000 0.00008 -0.00002 0.00006 2.04788 R81 2.62345 0.00000 0.00008 -0.00085 -0.00076 2.62268 R82 2.04741 -0.00000 0.00010 0.00012 0.00021 2.04763 R83 2.04805 -0.00001 0.00014 0.00006 0.00020 2.04825 R84 2.65787 0.00005 -0.00113 -0.00762 -0.00874 2.64913 R85 2.65780 -0.00002 -0.00137 0.00287 0.00153 2.65933 R86 2.62847 0.00002 -0.00001 -0.00200 -0.00202 2.62644 R87 2.66744 -0.00001 0.00007 0.00109 0.00111 2.66856 R88 2.62627 -0.00000 0.00010 -0.00058 -0.00047 2.62581 R89 2.04278 -0.00001 0.00036 0.00045 0.00081 2.04359 R90 2.64831 -0.00003 0.00052 0.00159 0.00214 2.65044 R91 2.04792 -0.00000 0.00005 0.00014 0.00018 2.04810 R92 2.62308 -0.00001 0.00031 0.00073 0.00105 2.62413 R93 2.04755 -0.00001 0.00010 0.00008 0.00019 2.04773 R94 2.63874 -0.00000 0.00011 0.00035 0.00046 2.63919 R95 2.04819 -0.00001 0.00018 -0.00018 -0.00000 2.04819 R96 2.73160 -0.00000 0.00080 -0.00201 -0.00124 2.73036 R97 2.66776 0.00000 0.00012 0.00044 0.00055 2.66831 R98 2.63880 0.00001 -0.00001 0.00029 0.00027 2.63907 R99 2.62821 -0.00005 -0.00001 0.00308 0.00307 2.63128 R100 2.62627 0.00001 0.00002 -0.00138 -0.00135 2.62492 R101 2.04262 -0.00003 0.00043 0.00066 0.00109 2.04371 R102 2.64836 -0.00002 0.00039 0.00172 0.00212 2.65048 R103 2.04793 -0.00000 0.00006 -0.00010 -0.00004 2.04789 R104 2.62307 -0.00000 0.00035 -0.00113 -0.00077 2.62230 R105 2.04755 -0.00001 0.00011 0.00008 0.00019 2.04774 R106 2.04819 -0.00001 0.00015 0.00030 0.00045 2.04864 A1 2.08004 -0.00005 -0.00041 0.00174 0.00140 2.08145 A2 2.10206 0.00009 -0.00003 -0.00253 -0.00259 2.09947 A3 2.10108 -0.00004 0.00042 0.00080 0.00119 2.10227 A4 2.09005 0.00003 0.00055 -0.00118 -0.00074 2.08932 A5 2.12591 0.00004 -0.00224 0.00894 0.00641 2.13232 A6 2.06686 -0.00007 0.00169 -0.00872 -0.00730 2.05957 A7 2.11637 0.00002 -0.00021 0.00081 0.00061 2.11698 A8 2.09371 -0.00004 0.00063 -0.00813 -0.00760 2.08611 A9 2.07154 0.00002 -0.00056 0.00857 0.00792 2.07946 A10 2.07192 -0.00003 -0.00010 -0.00383 -0.00393 2.06799 A11 2.10586 0.00003 -0.00026 0.00218 0.00192 2.10778 A12 2.10540 0.00000 0.00036 0.00165 0.00201 2.10741 A13 2.11587 0.00001 -0.00035 0.00258 0.00220 2.11807 A14 2.07216 -0.00003 0.00019 0.00876 0.00896 2.08112 A15 2.09362 0.00001 0.00028 -0.01119 -0.01089 2.08273 A16 2.09091 0.00002 0.00062 -0.00085 -0.00029 2.09062 A17 2.12386 0.00002 -0.00140 0.00406 0.00261 2.12646 A18 2.06786 -0.00004 0.00075 -0.00376 -0.00305 2.06481 A19 2.19697 0.00001 0.00309 0.00117 0.00429 2.20126 A20 2.19201 -0.00001 -0.00378 0.00173 -0.00200 2.19001 A21 1.88812 -0.00000 0.00073 -0.00303 -0.00238 1.88574 A22 2.26170 -0.00000 0.00039 -0.00047 -0.00001 2.26168 A23 1.89737 0.00001 -0.00037 -0.00109 -0.00149 1.89588 A24 2.12397 -0.00001 0.00001 0.00154 0.00157 2.12554 A25 2.05417 0.00001 -0.00016 -0.00166 -0.00183 2.05234 A26 2.12363 -0.00000 0.00008 -0.00191 -0.00180 2.12183 A27 2.10538 -0.00001 0.00003 0.00356 0.00361 2.10899 A28 2.11860 -0.00000 0.00011 0.00045 0.00054 2.11914 A29 2.07817 0.00000 -0.00001 0.00045 0.00043 2.07860 A30 2.08641 -0.00000 -0.00011 -0.00090 -0.00103 2.08539 A31 2.10502 -0.00000 0.00005 0.00104 0.00110 2.10612 A32 2.08626 0.00000 0.00009 -0.00051 -0.00043 2.08584 A33 2.09190 0.00000 -0.00015 -0.00053 -0.00068 2.09122 A34 2.07729 0.00000 0.00010 -0.00131 -0.00124 2.07605 A35 2.10497 -0.00001 -0.00010 0.00101 0.00090 2.10587 A36 2.10092 0.00000 -0.00000 0.00029 0.00028 2.10120 A37 2.08729 -0.00000 -0.00013 -0.00008 -0.00021 2.08708 A38 1.87017 -0.00000 0.00005 0.00017 0.00019 1.87036 A39 2.32570 0.00001 0.00004 -0.00007 0.00001 2.32571 A40 1.86898 0.00002 -0.00005 -0.00603 -0.00611 1.86286 A41 2.32819 -0.00003 -0.00007 0.01126 0.01119 2.33938 A42 2.08547 0.00001 0.00011 -0.00552 -0.00542 2.08006 A43 1.89941 -0.00003 -0.00044 0.00931 0.00883 1.90824 A44 2.25619 0.00005 0.00014 -0.01493 -0.01476 2.24143 A45 2.12644 -0.00002 0.00037 0.00568 0.00606 2.13250 A46 2.05359 -0.00000 -0.00065 0.00278 0.00212 2.05571 A47 2.11852 0.00005 0.00157 -0.02698 -0.02541 2.09312 A48 2.11107 -0.00004 -0.00092 0.02420 0.02328 2.13435 A49 2.11755 0.00001 0.00052 -0.00584 -0.00532 2.11223 A50 2.07924 -0.00001 -0.00043 0.00496 0.00452 2.08376 A51 2.08639 -0.00000 -0.00009 0.00085 0.00076 2.08715 A52 2.10592 0.00000 -0.00013 0.00229 0.00215 2.10807 A53 2.08613 -0.00000 -0.00004 -0.00164 -0.00169 2.08444 A54 2.09107 0.00000 0.00017 -0.00072 -0.00056 2.09052 A55 2.07688 0.00000 -0.00018 0.00038 0.00019 2.07707 A56 2.10175 -0.00001 -0.00002 0.00143 0.00142 2.10316 A57 2.10451 0.00001 0.00019 -0.00182 -0.00162 2.10289 A58 2.19405 0.00006 0.00063 -0.01190 -0.01127 2.18279 A59 2.19344 -0.00006 -0.00033 0.01208 0.01175 2.20519 A60 1.89569 0.00000 -0.00032 -0.00016 -0.00048 1.89521 A61 2.25586 -0.00000 0.00017 -0.00079 -0.00062 2.25525 A62 1.89613 -0.00000 -0.00002 0.00093 0.00090 1.89703 A63 2.13109 0.00001 -0.00018 -0.00015 -0.00033 2.13077 A64 2.05008 -0.00001 0.00009 0.00043 0.00052 2.05060 A65 2.12161 0.00001 -0.00002 -0.00155 -0.00157 2.12004 A66 2.11150 -0.00000 -0.00007 0.00112 0.00105 2.11255 A67 2.11811 0.00000 0.00001 -0.00036 -0.00035 2.11776 A68 2.07947 -0.00000 -0.00010 0.00024 0.00014 2.07961 A69 2.08561 -0.00000 0.00009 0.00012 0.00021 2.08582 A70 2.10760 0.00000 -0.00008 0.00014 0.00006 2.10766 A71 2.08527 -0.00000 0.00006 -0.00025 -0.00019 2.08508 A72 2.09031 -0.00000 0.00002 0.00011 0.00013 2.09044 A73 2.07717 -0.00000 0.00001 -0.00035 -0.00034 2.07683 A74 2.10371 0.00000 0.00007 -0.00006 0.00001 2.10371 A75 2.10231 -0.00000 -0.00008 0.00041 0.00033 2.10264 A76 2.08229 -0.00000 0.00012 0.00032 0.00045 2.08274 A77 1.86840 0.00000 0.00016 -0.00080 -0.00064 1.86776 A78 2.33248 -0.00000 -0.00028 0.00047 0.00020 2.33268 A79 1.86837 -0.00000 0.00006 0.00048 0.00054 1.86890 A80 2.33255 0.00001 -0.00017 -0.00123 -0.00140 2.33115 A81 2.08226 -0.00000 0.00011 0.00074 0.00085 2.08311 A82 1.89618 0.00000 0.00012 -0.00045 -0.00033 1.89585 A83 2.25573 -0.00001 -0.00001 0.00086 0.00085 2.25658 A84 2.13118 0.00000 -0.00013 -0.00041 -0.00053 2.13065 A85 2.05001 0.00000 0.00009 -0.00014 -0.00005 2.04997 A86 2.12157 -0.00000 -0.00003 -0.00041 -0.00044 2.12112 A87 2.11161 -0.00000 -0.00006 0.00055 0.00049 2.11209 A88 2.11810 -0.00000 -0.00001 0.00031 0.00029 2.11840 A89 2.07949 0.00000 -0.00009 0.00023 0.00014 2.07963 A90 2.08559 0.00000 0.00010 -0.00053 -0.00043 2.08516 A91 2.10764 0.00000 -0.00008 0.00009 0.00000 2.10764 A92 2.08525 -0.00000 0.00007 -0.00011 -0.00004 2.08520 A93 2.09030 0.00000 0.00002 0.00002 0.00004 2.09034 A94 2.07715 0.00000 0.00001 -0.00057 -0.00056 2.07659 A95 2.10232 -0.00000 -0.00006 0.00012 0.00006 2.10238 A96 2.10372 -0.00000 0.00005 0.00045 0.00050 2.10421 A97 2.19796 -0.00008 -0.00202 -0.00557 -0.00755 2.19041 A98 2.19121 0.00006 0.00134 0.00973 0.01112 2.20232 A99 1.88783 0.00002 0.00053 -0.00432 -0.00387 1.88396 A100 2.25753 -0.00007 -0.00093 -0.00369 -0.00456 2.25296 A101 1.89909 0.00002 0.00007 0.00503 0.00502 1.90411 A102 2.12545 0.00005 0.00077 -0.00111 -0.00033 2.12512 A103 2.05408 -0.00002 -0.00051 0.00289 0.00237 2.05645 A104 2.11934 -0.00005 -0.00015 -0.01201 -0.01214 2.10720 A105 2.10977 0.00006 0.00060 0.00914 0.00975 2.11952 A106 2.11780 -0.00002 0.00009 -0.00131 -0.00123 2.11657 A107 2.07878 0.00002 -0.00019 0.00074 0.00055 2.07933 A108 2.08660 0.00000 0.00010 0.00058 0.00068 2.08728 A109 2.10549 0.00003 0.00008 -0.00145 -0.00137 2.10412 A110 2.08632 -0.00001 -0.00012 -0.00048 -0.00060 2.08572 A111 2.09131 -0.00001 0.00002 0.00195 0.00197 2.09328 A112 2.07690 0.00000 -0.00012 -0.00030 -0.00043 2.07646 A113 2.10472 -0.00000 0.00008 0.00066 0.00075 2.10547 A114 2.10152 0.00000 0.00004 -0.00035 -0.00031 2.10121 A115 2.08615 -0.00004 -0.00035 0.00115 0.00078 2.08694 A116 1.86940 -0.00002 -0.00036 -0.00183 -0.00225 1.86715 A117 2.32709 0.00006 0.00069 0.00027 0.00096 2.32805 A118 1.86994 -0.00001 -0.00008 0.00116 0.00107 1.87101 A119 2.32579 0.00003 0.00045 -0.00442 -0.00394 2.32186 A120 2.08743 -0.00002 -0.00039 0.00322 0.00280 2.09023 A121 1.89780 -0.00001 -0.00019 -0.00092 -0.00120 1.89660 A122 2.26123 0.00000 -0.00010 0.00318 0.00306 2.26429 A123 2.12399 0.00001 0.00033 -0.00192 -0.00170 2.12229 A124 2.05415 0.00000 -0.00025 -0.00001 -0.00029 2.05386 A125 2.12406 -0.00001 0.00015 -0.00146 -0.00127 2.12278 A126 2.10498 0.00000 0.00007 0.00146 0.00156 2.10654 A127 2.11858 -0.00000 0.00001 0.00096 0.00095 2.11953 A128 2.07819 0.00001 0.00020 -0.00051 -0.00030 2.07789 A129 2.08641 -0.00000 -0.00021 -0.00046 -0.00066 2.08575 A130 2.10498 0.00001 0.00018 -0.00046 -0.00029 2.10469 A131 2.08625 -0.00000 0.00000 0.00015 0.00015 2.08640 A132 2.09196 -0.00000 -0.00019 0.00031 0.00012 2.09209 A133 2.07722 0.00001 0.00011 -0.00179 -0.00172 2.07549 A134 2.10095 0.00000 0.00007 -0.00025 -0.00019 2.10076 A135 2.10502 -0.00001 -0.00019 0.00202 0.00182 2.10684 A136 2.19652 -0.00010 -0.00276 0.01812 0.01528 2.21180 A137 2.20119 0.00013 0.00133 -0.01888 -0.01761 2.18358 A138 1.88547 -0.00003 0.00143 0.00081 0.00217 1.88764 A139 2.26257 0.00000 -0.00100 -0.00048 -0.00145 2.26112 A140 1.90032 0.00001 -0.00054 0.00080 0.00022 1.90054 A141 2.11959 -0.00002 0.00149 0.00021 0.00163 2.12121 A142 2.05733 0.00001 -0.00097 0.00094 -0.00008 2.05726 A143 2.12248 0.00001 0.00005 -0.00364 -0.00357 2.11891 A144 2.10333 -0.00001 0.00092 0.00273 0.00368 2.10701 A145 2.11857 0.00000 -0.00000 -0.00060 -0.00062 2.11795 A146 2.07798 -0.00000 -0.00004 0.00092 0.00089 2.07887 A147 2.08663 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-0.00277 -0.03786 D257 0.00175 0.00001 -0.00060 0.01168 0.01110 0.01285 D258 3.10865 0.00001 0.00005 0.02225 0.02233 3.13099 D259 -3.12662 0.00000 -0.00125 0.00847 0.00723 -3.11939 D260 -0.01972 -0.00000 -0.00061 0.01903 0.01846 -0.00126 D261 -3.11990 -0.00001 -0.00086 -0.01080 -0.01168 -3.13158 D262 0.01714 -0.00001 0.00036 -0.01440 -0.01405 0.00309 D263 0.00438 0.00000 -0.00002 -0.00660 -0.00662 -0.00225 D264 3.14142 -0.00000 0.00120 -0.01019 -0.00899 3.13243 D265 3.11996 -0.00000 0.00161 -0.00367 -0.00204 3.11792 D266 -0.01228 -0.00000 -0.00119 -0.01937 -0.02052 -0.03279 D267 0.02101 -0.00000 0.00081 -0.01657 -0.01579 0.00522 D268 -3.11122 -0.00000 -0.00199 -0.03226 -0.03427 3.13770 D269 -0.00762 0.00000 -0.00040 0.00220 0.00181 -0.00581 D270 3.13741 0.00000 -0.00220 0.00147 -0.00072 3.13668 D271 3.12471 0.00000 0.00236 0.01772 0.02010 -3.13838 D272 -0.01344 0.00000 0.00057 0.01698 0.01756 0.00412 D273 -0.00724 0.00000 -0.00018 0.00986 0.00968 0.00245 D274 3.14133 -0.00000 -0.00056 -0.00064 -0.00120 3.14013 D275 3.13090 -0.00000 0.00162 0.01060 0.01223 -3.14005 D276 -0.00371 -0.00000 0.00124 0.00010 0.00135 -0.00237 D277 0.00875 -0.00000 0.00039 -0.00745 -0.00707 0.00168 D278 -3.12829 0.00000 -0.00083 -0.00386 -0.00471 -3.13300 D279 -3.13984 -0.00000 0.00077 0.00308 0.00385 -3.13599 D280 0.00631 0.00000 -0.00045 0.00666 0.00621 0.01252 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.573251 0.001800 NO RMS Displacement 0.099499 0.001200 NO Predicted change in Energy=-6.909637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661434 0.004539 0.004168 2 6 0 -0.065729 1.201348 -0.168515 3 6 0 -1.473887 1.165179 -0.194772 4 6 0 -2.173056 -0.027276 0.007484 5 6 0 -1.443781 -1.198934 0.221757 6 6 0 -0.035404 -1.202134 0.188935 7 7 0 0.637976 -2.426271 0.411279 8 6 0 0.628207 -3.545146 -0.441734 9 6 0 0.051121 -3.696746 -1.698639 10 6 0 0.215321 -4.920028 -2.339479 11 6 0 0.942771 -5.962897 -1.748527 12 6 0 1.515390 -5.804629 -0.493580 13 6 0 1.354148 -4.588817 0.174618 14 6 0 1.785090 -4.103407 1.467796 15 6 0 1.303765 -2.784004 1.587038 16 6 0 1.458033 -2.043929 2.749083 17 6 0 2.152984 -2.626833 3.800069 18 6 0 2.668087 -3.928017 3.693246 19 6 0 2.481764 -4.673517 2.536318 20 1 0 2.861316 -5.686482 2.467771 21 1 0 3.202151 -4.359728 4.531481 22 1 0 2.290913 -2.070628 4.719882 23 1 0 1.040490 -1.051454 2.814456 24 1 0 2.069553 -6.614226 -0.032864 25 1 0 1.056294 -6.901404 -2.278101 26 1 0 -0.220765 -5.063371 -3.321176 27 1 0 -0.501205 -2.893347 -2.169420 28 6 0 -2.140476 -2.406812 0.546304 29 7 0 -2.705138 -3.370396 0.827126 30 7 0 -3.581453 -0.048695 -0.010062 31 6 0 -4.406154 0.339136 1.055170 32 6 0 -4.052018 0.795976 2.320483 33 6 0 -5.081102 1.100919 3.203860 34 6 0 -6.426063 0.950801 2.836537 35 6 0 -6.769939 0.488403 1.572808 36 6 0 -5.754086 0.176986 0.666277 37 6 0 -5.745828 -0.321151 -0.693245 38 6 0 -4.392718 -0.450713 -1.079601 39 6 0 -4.025300 -0.895963 -2.344841 40 6 0 -5.045856 -1.222637 -3.230860 41 6 0 -6.394634 -1.106076 -2.865860 42 6 0 -6.751995 -0.654883 -1.601870 43 1 0 -7.795686 -0.562102 -1.324472 44 1 0 -7.165113 -1.368630 -3.581098 45 1 0 -4.790637 -1.574900 -4.223464 46 1 0 -2.985602 -0.985357 -2.633902 47 1 0 -7.810684 0.369915 1.294138 48 1 0 -7.203994 1.196740 3.549595 49 1 0 -4.835738 1.461295 4.196102 50 1 0 -3.015125 0.910942 2.610178 51 6 0 -2.205234 2.362449 -0.480308 52 7 0 -2.789595 3.324220 -0.725127 53 7 0 0.570406 2.441351 -0.399937 54 6 0 1.231109 2.810096 -1.581269 55 6 0 1.418851 2.076741 -2.743939 56 6 0 2.102722 2.683341 -3.789864 57 6 0 2.573295 4.000618 -3.685226 58 6 0 2.352301 4.739488 -2.530737 59 6 0 1.670595 4.144340 -1.466611 60 6 0 1.219999 4.628399 -0.180360 61 6 0 0.522181 3.571843 0.441942 62 6 0 -0.082926 3.730028 1.685207 63 6 0 0.039293 4.965678 2.310293 64 6 0 0.748368 6.019257 1.715652 65 6 0 1.340360 5.858235 0.470749 66 1 0 1.875884 6.676007 0.002483 67 1 0 0.828734 6.968089 2.232720 68 1 0 -0.420115 5.112253 3.280782 69 1 0 -0.630256 2.924464 2.156380 70 1 0 2.694241 5.765432 -2.457685 71 1 0 3.103425 4.445675 -4.518854 72 1 0 2.271710 2.125620 -4.703704 73 1 0 1.048483 1.067428 -2.824596 74 7 0 2.078861 0.020433 -0.011887 75 6 0 2.911897 -0.506405 -1.008731 76 6 0 2.575966 -1.126306 -2.206466 77 6 0 3.610666 -1.532879 -3.040042 78 6 0 4.953062 -1.319704 -2.694079 79 6 0 5.283462 -0.697632 -1.497355 80 6 0 4.258051 -0.288148 -0.642165 81 6 0 4.246794 0.369943 0.644056 82 6 0 2.893822 0.556593 1.002386 83 6 0 2.537328 1.159116 2.206001 84 6 0 3.558692 1.580335 3.047933 85 6 0 4.907361 1.401567 2.706844 86 6 0 5.257578 0.796760 1.508028 87 1 0 6.300324 0.652019 1.249214 88 1 0 5.680233 1.742824 3.385400 89 1 0 3.304600 2.056065 3.987890 90 1 0 1.501621 1.306083 2.480447 91 1 0 6.321037 -0.529891 -1.232691 92 1 0 5.736660 -1.650241 -3.365600 93 1 0 3.371512 -2.019553 -3.978442 94 1 0 1.544261 -1.289001 -2.486790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530543 0.0435265 0.0334347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8727.1750329234 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8727.1567761366 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.74D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999926 -0.009824 0.000335 -0.007139 Ang= -1.39 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160835052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 5875 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 6.60D-13 for 4630 4582. Error on total polarization charges = 0.09918 SCF Done: E(RB3LYP) = -2482.49606879 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.46 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004032534 0.002003231 0.002419143 2 6 0.002112393 0.001344377 0.002984987 3 6 -0.000575746 0.001187988 -0.001379594 4 6 -0.001035416 -0.000596303 0.001576012 5 6 -0.000887950 -0.002492115 0.000334883 6 6 0.002060067 -0.003106583 -0.002214083 7 7 0.002713204 0.000609409 0.004478425 8 6 -0.000496514 0.000398144 0.000607170 9 6 -0.000877573 -0.000113236 0.000273781 10 6 -0.000702374 0.000440552 0.000184580 11 6 0.000228376 0.000084813 0.000080515 12 6 0.000925208 0.000288866 -0.000120528 13 6 -0.000591807 -0.000688333 0.000311213 14 6 0.000644389 -0.000359443 -0.000104733 15 6 -0.001881585 0.000671527 -0.001668104 16 6 -0.000023480 -0.000039059 -0.000120815 17 6 -0.000112676 -0.001199642 -0.000682284 18 6 0.000378742 0.000849528 -0.000321854 19 6 0.000090272 -0.000260339 0.000393597 20 1 0.000087320 0.000048606 0.000060783 21 1 -0.000133734 0.000041066 0.000191240 22 1 -0.000089446 -0.000042781 0.000102400 23 1 -0.000657994 0.001667533 -0.003411241 24 1 -0.000226156 0.000160412 0.000218425 25 1 0.000096305 0.000058848 -0.000015535 26 1 0.000283573 -0.000068155 -0.000172855 27 1 0.000154301 -0.000400870 -0.000074140 28 6 0.000698900 0.000683588 0.000959619 29 7 -0.000119816 0.000437010 -0.000043586 30 7 0.001555600 0.001280475 -0.002498885 31 6 0.000644916 -0.000324346 -0.000182874 32 6 -0.000142398 0.000037735 0.000040295 33 6 0.000184561 0.000131716 0.000056824 34 6 -0.000084676 -0.000067392 -0.000025144 35 6 -0.000135742 0.000137592 0.000009634 36 6 0.000065352 0.000068622 0.000166479 37 6 -0.000223031 0.000112578 -0.000299835 38 6 0.000004196 -0.000207425 0.000172003 39 6 -0.000131030 -0.000018674 0.000112658 40 6 0.000079471 -0.000215083 -0.000070137 41 6 -0.000028466 0.000077090 0.000118264 42 6 -0.000086133 -0.000206129 0.000189882 43 1 -0.000074937 0.000021492 0.000036356 44 1 -0.000077190 -0.000003360 -0.000058048 45 1 -0.000026858 0.000087051 -0.000019766 46 1 0.000045008 -0.000004388 0.000035789 47 1 -0.000071400 -0.000001408 -0.000005432 48 1 -0.000049043 -0.000030231 0.000064490 49 1 0.000034190 -0.000064219 0.000067555 50 1 0.000047743 0.000005542 -0.000259810 51 6 0.000158400 -0.000544474 0.000760919 52 7 0.000069092 -0.001016348 -0.000040809 53 7 0.000378439 0.000906168 -0.002829536 54 6 -0.001553309 -0.000440768 0.000055214 55 6 -0.000767462 -0.000010078 0.000045344 56 6 -0.000289874 0.000663587 0.000702118 57 6 0.000313486 -0.001034213 0.000041411 58 6 0.000039195 -0.000082892 -0.000456814 59 6 0.000454338 0.001473214 0.000184293 60 6 -0.001109983 0.000715386 0.000138049 61 6 0.000547256 -0.001387457 -0.000049078 62 6 -0.001551471 -0.000659864 -0.000255587 63 6 -0.000719270 0.000054886 -0.000234077 64 6 0.000380271 -0.000196948 -0.000365547 65 6 0.000952475 -0.000424221 0.000297874 66 1 -0.000202250 -0.000151710 -0.000242337 67 1 0.000094857 -0.000075409 -0.000005379 68 1 0.000232794 0.000072470 0.000144243 69 1 -0.000121775 -0.000271986 -0.000467810 70 1 -0.000025020 -0.000093269 0.000016339 71 1 0.000085875 0.000093834 -0.000087258 72 1 0.000121077 0.000228891 0.000004094 73 1 0.000203861 -0.001905939 0.001732119 74 7 0.001938864 0.002103267 -0.004950397 75 6 -0.000347899 -0.000529538 0.000590570 76 6 0.000679729 -0.000725384 0.000715146 77 6 -0.000568725 0.000300145 -0.000032767 78 6 0.000458759 -0.000485814 -0.000339352 79 6 0.000391672 -0.000531149 0.000672361 80 6 -0.000390754 -0.001137808 -0.000406288 81 6 0.000227168 0.000886911 0.000314789 82 6 -0.000344854 0.000570800 0.000558186 83 6 0.000519620 0.000755301 0.001601970 84 6 -0.000742024 0.000143601 0.000067862 85 6 0.000523689 0.000392211 -0.000123288 86 6 -0.000249807 0.000104095 -0.000283994 87 1 0.000220491 0.000128797 0.000313150 88 1 0.000084815 -0.000226627 -0.000094551 89 1 0.000045638 0.000005979 0.000004456 90 1 0.000234741 -0.000133706 -0.000012800 91 1 0.000098274 -0.000045786 -0.000288905 92 1 0.000018488 0.000315184 0.000070691 93 1 -0.000044238 -0.000081537 -0.000115585 94 1 -0.000003029 -0.000147675 0.000153240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004950397 RMS 0.000896807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943220 RMS 0.000929241 Search for a local minimum. Step number 40 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 DE= 1.34D-03 DEPred=-6.91D-06 R=-1.93D+02 Trust test=-1.93D+02 RLast= 2.77D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00033 0.00099 0.00203 0.00539 0.00688 Eigenvalues --- 0.01173 0.01239 0.01516 0.01595 0.01667 Eigenvalues --- 0.01700 0.01725 0.01757 0.01763 0.01777 Eigenvalues --- 0.01791 0.01835 0.01848 0.01874 0.01884 Eigenvalues --- 0.01888 0.01902 0.01913 0.01926 0.01927 Eigenvalues --- 0.01939 0.01948 0.01952 0.01964 0.01978 Eigenvalues --- 0.01981 0.01988 0.02017 0.02040 0.02089 Eigenvalues --- 0.02098 0.02114 0.02120 0.02122 0.02122 Eigenvalues --- 0.02126 0.02128 0.02129 0.02134 0.02148 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02166 0.02175 Eigenvalues --- 0.02180 0.02187 0.02193 0.02193 0.02194 Eigenvalues --- 0.02196 0.02197 0.02198 0.02199 0.02205 Eigenvalues --- 0.02205 0.02206 0.02208 0.02210 0.02212 Eigenvalues --- 0.02212 0.02214 0.02216 0.02218 0.02224 Eigenvalues --- 0.02235 0.02309 0.02347 0.02454 0.02535 Eigenvalues --- 0.02775 0.03352 0.04950 0.04988 0.05026 Eigenvalues --- 0.05607 0.06055 0.08002 0.12975 0.14337 Eigenvalues --- 0.15793 0.15838 0.15879 0.15937 0.15967 Eigenvalues --- 0.15991 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16006 0.16024 0.16029 0.16054 0.16188 Eigenvalues --- 0.17940 0.19214 0.21093 0.21438 0.21985 Eigenvalues --- 0.21991 0.21999 0.22000 0.22001 0.22030 Eigenvalues --- 0.22101 0.22365 0.22513 0.22595 0.22600 Eigenvalues --- 0.22631 0.22659 0.22690 0.22737 0.23098 Eigenvalues --- 0.23847 0.24154 0.24367 0.24500 0.24522 Eigenvalues --- 0.24537 0.24568 0.24744 0.24811 0.24875 Eigenvalues --- 0.24933 0.24962 0.24978 0.24990 0.24999 Eigenvalues --- 0.25023 0.25057 0.25104 0.25183 0.25651 Eigenvalues --- 0.25986 0.27595 0.28273 0.30020 0.34117 Eigenvalues --- 0.35246 0.35564 0.35565 0.35571 0.35572 Eigenvalues --- 0.35576 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35584 0.35587 0.35589 Eigenvalues --- 0.35591 0.35600 0.35604 0.35606 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35692 Eigenvalues --- 0.35697 0.35753 0.35786 0.35845 0.35940 Eigenvalues --- 0.35961 0.35993 0.36103 0.36402 0.36520 Eigenvalues --- 0.36590 0.36822 0.37282 0.38124 0.38421 Eigenvalues --- 0.39413 0.40117 0.40282 0.40533 0.40775 Eigenvalues --- 0.40890 0.41083 0.41176 0.42008 0.42236 Eigenvalues --- 0.42566 0.42649 0.42786 0.42831 0.42862 Eigenvalues --- 0.42881 0.42969 0.43046 0.43132 0.43284 Eigenvalues --- 0.43556 0.43675 0.43739 0.43808 0.43950 Eigenvalues --- 0.44048 0.44132 0.44395 0.44460 0.44624 Eigenvalues --- 0.44644 0.44650 0.44919 0.44941 0.45020 Eigenvalues --- 0.45226 0.45600 0.46125 0.46274 0.46288 Eigenvalues --- 0.46303 0.46335 0.46344 0.46410 0.46523 Eigenvalues --- 0.46685 0.46918 0.46996 0.46999 0.47028 Eigenvalues --- 0.47040 0.47050 0.47086 0.47169 0.47352 Eigenvalues --- 0.47400 0.47443 0.47452 0.47503 0.47857 Eigenvalues --- 0.48133 0.48878 0.50484 0.57531 1.28535 Eigenvalues --- 1.34638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 RFO step: Lambda=-2.57889433D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25677 0.48961 0.25362 Iteration 1 RMS(Cart)= 0.10328902 RMS(Int)= 0.00118417 Iteration 2 RMS(Cart)= 0.00378778 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00001591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66642 -0.00166 -0.00053 -0.00099 -0.00152 2.66490 R2 2.65625 0.00253 0.00812 0.00506 0.01318 2.66943 R3 2.67889 -0.00277 -0.00769 -0.00098 -0.00867 2.67022 R4 2.66237 0.00013 -0.00117 0.00033 -0.00084 2.66153 R5 2.66969 -0.00134 -0.00221 -0.00084 -0.00305 2.66664 R6 2.64000 0.00055 0.00053 -0.00074 -0.00021 2.63979 R7 2.70558 -0.00103 -0.00185 -0.00096 -0.00280 2.70278 R8 2.63922 0.00034 0.00111 -0.00017 0.00093 2.64015 R9 2.66200 0.00150 0.00266 0.00270 0.00536 2.66736 R10 2.66218 -0.00032 -0.00187 0.00124 -0.00064 2.66153 R11 2.70547 -0.00088 -0.00187 -0.00081 -0.00268 2.70279 R12 2.67340 -0.00180 -0.00512 -0.00190 -0.00702 2.66638 R13 2.65882 -0.00028 -0.00089 0.00325 0.00235 2.66117 R14 2.64133 0.00594 0.01027 0.00490 0.01518 2.65652 R15 2.62925 0.00001 0.00080 -0.00012 0.00067 2.62992 R16 2.66989 -0.00098 -0.00125 -0.00096 -0.00222 2.66767 R17 2.62805 -0.00068 -0.00104 -0.00041 -0.00145 2.62659 R18 2.04593 -0.00025 -0.00025 -0.00122 -0.00146 2.04446 R19 2.64965 -0.00066 -0.00065 -0.00082 -0.00147 2.64818 R20 2.04793 -0.00003 0.00003 -0.00014 -0.00011 2.04782 R21 2.62382 -0.00011 -0.00024 -0.00047 -0.00070 2.62312 R22 2.04766 -0.00007 -0.00007 -0.00014 -0.00021 2.04745 R23 2.63932 -0.00018 -0.00053 -0.00035 -0.00088 2.63845 R24 2.04824 -0.00010 0.00002 -0.00010 -0.00008 2.04816 R25 2.73433 0.00009 -0.00013 -0.00090 -0.00103 2.73329 R26 2.66359 0.00199 0.00285 0.00114 0.00401 2.66760 R27 2.64029 -0.00047 -0.00127 -0.00079 -0.00206 2.63824 R28 2.61975 0.00477 0.00510 0.00163 0.00674 2.62649 R29 2.62346 0.00077 0.00281 0.00096 0.00377 2.62723 R30 2.03847 0.00140 0.00412 -0.00152 0.00260 2.04107 R31 2.65224 -0.00130 -0.00266 -0.00216 -0.00483 2.64741 R32 2.04793 -0.00009 0.00004 -0.00011 -0.00007 2.04786 R33 2.62459 -0.00049 -0.00018 -0.00005 -0.00024 2.62435 R34 2.04775 -0.00010 -0.00008 -0.00017 -0.00025 2.04750 R35 2.04829 -0.00007 -0.00005 -0.00023 -0.00028 2.04801 R36 2.17622 -0.00041 0.00050 0.00056 0.00106 2.17728 R37 2.64917 0.00042 -0.00004 -0.00125 -0.00129 2.64788 R38 2.64810 -0.00013 0.00063 -0.00074 -0.00012 2.64798 R39 2.62878 0.00022 -0.00004 0.00009 0.00005 2.62883 R40 2.66877 0.00016 0.00058 0.00073 0.00131 2.67008 R41 2.62690 0.00003 0.00032 0.00017 0.00050 2.62740 R42 2.04605 0.00002 -0.00000 0.00003 0.00003 2.04607 R43 2.64992 -0.00020 -0.00030 -0.00019 -0.00049 2.64943 R44 2.04808 -0.00009 -0.00004 -0.00013 -0.00017 2.04791 R45 2.62466 -0.00017 -0.00011 -0.00013 -0.00024 2.62442 R46 2.04764 -0.00009 -0.00006 -0.00012 -0.00018 2.04746 R47 2.63936 -0.00020 -0.00029 -0.00014 -0.00043 2.63893 R48 2.04828 -0.00007 -0.00001 -0.00011 -0.00013 2.04816 R49 2.73620 -0.00000 -0.00023 0.00011 -0.00012 2.73607 R50 2.67045 -0.00046 -0.00084 -0.00026 -0.00110 2.66935 R51 2.63842 0.00017 0.00046 0.00033 0.00079 2.63921 R52 2.62806 0.00016 0.00051 0.00028 0.00079 2.62886 R53 2.62752 -0.00014 -0.00017 -0.00012 -0.00030 2.62722 R54 2.04625 -0.00003 -0.00005 -0.00029 -0.00034 2.04591 R55 2.64967 -0.00019 -0.00008 -0.00009 -0.00016 2.64951 R56 2.04797 -0.00004 0.00005 -0.00006 -0.00001 2.04796 R57 2.62458 0.00002 -0.00005 -0.00001 -0.00006 2.62452 R58 2.04766 -0.00009 -0.00008 -0.00013 -0.00021 2.04746 R59 2.04828 -0.00008 -0.00002 -0.00010 -0.00013 2.04816 R60 2.17640 -0.00082 0.00038 0.00048 0.00085 2.17725 R61 2.65104 0.00231 0.00262 0.00230 0.00492 2.65597 R62 2.66518 -0.00205 -0.00538 -0.00023 -0.00560 2.65958 R63 2.62179 0.00300 0.00284 0.00304 0.00588 2.62767 R64 2.66344 0.00151 0.00311 0.00196 0.00507 2.66851 R65 2.62502 0.00048 0.00177 0.00018 0.00195 2.62697 R66 2.03739 0.00193 0.00391 0.00087 0.00478 2.04218 R67 2.65074 -0.00078 -0.00167 -0.00168 -0.00336 2.64738 R68 2.04816 -0.00014 -0.00013 -0.00025 -0.00038 2.04778 R69 2.62367 0.00014 0.00059 -0.00019 0.00041 2.62407 R70 2.04758 -0.00007 0.00003 -0.00007 -0.00004 2.04754 R71 2.63973 -0.00052 -0.00091 -0.00054 -0.00144 2.63829 R72 2.04826 -0.00008 0.00000 -0.00025 -0.00025 2.04801 R73 2.73312 0.00044 0.00082 -0.00022 0.00059 2.73371 R74 2.66613 -0.00006 0.00128 0.00077 0.00206 2.66819 R75 2.63948 -0.00027 -0.00065 -0.00040 -0.00104 2.63844 R76 2.62997 -0.00020 -0.00004 -0.00003 -0.00006 2.62991 R77 2.62699 -0.00027 -0.00014 0.00003 -0.00012 2.62687 R78 2.04449 0.00035 0.00092 -0.00027 0.00066 2.04515 R79 2.64994 -0.00059 -0.00098 -0.00101 -0.00200 2.64794 R80 2.04788 -0.00002 0.00004 -0.00007 -0.00003 2.04785 R81 2.62268 0.00036 0.00065 0.00004 0.00069 2.62337 R82 2.04763 -0.00007 -0.00005 -0.00013 -0.00019 2.04744 R83 2.04825 -0.00012 0.00000 -0.00010 -0.00009 2.04816 R84 2.64913 0.00101 0.00526 0.00614 0.01140 2.66053 R85 2.65933 -0.00154 -0.00263 -0.00041 -0.00305 2.65629 R86 2.62644 0.00115 0.00150 0.00123 0.00273 2.62918 R87 2.66856 -0.00013 -0.00075 0.00008 -0.00067 2.66789 R88 2.62581 0.00001 0.00046 0.00023 0.00069 2.62649 R89 2.04359 0.00006 -0.00021 -0.00101 -0.00122 2.04237 R90 2.65044 -0.00049 -0.00102 -0.00161 -0.00263 2.64782 R91 2.04810 -0.00007 -0.00008 -0.00009 -0.00017 2.04793 R92 2.62413 -0.00025 -0.00044 -0.00091 -0.00136 2.62277 R93 2.04773 -0.00008 -0.00003 -0.00012 -0.00015 2.04759 R94 2.63919 -0.00012 -0.00022 -0.00033 -0.00054 2.63865 R95 2.04819 -0.00003 0.00020 -0.00014 0.00006 2.04825 R96 2.73036 0.00086 0.00180 -0.00016 0.00164 2.73200 R97 2.66831 -0.00020 -0.00028 -0.00080 -0.00108 2.66723 R98 2.63907 0.00008 -0.00021 -0.00003 -0.00024 2.63883 R99 2.63128 -0.00093 -0.00229 -0.00137 -0.00366 2.62761 R100 2.62492 0.00025 0.00103 0.00088 0.00191 2.62683 R101 2.04371 0.00021 -0.00035 -0.00073 -0.00107 2.04263 R102 2.65048 -0.00037 -0.00115 -0.00109 -0.00224 2.64824 R103 2.04789 0.00001 0.00009 0.00001 0.00011 2.04800 R104 2.62230 0.00031 0.00096 0.00045 0.00141 2.62370 R105 2.04774 -0.00008 -0.00002 -0.00016 -0.00018 2.04756 R106 2.04864 -0.00016 -0.00017 -0.00032 -0.00049 2.04815 A1 2.08145 0.00051 -0.00149 -0.00052 -0.00197 2.07948 A2 2.09947 -0.00164 0.00189 0.00212 0.00399 2.10346 A3 2.10227 0.00113 -0.00042 -0.00158 -0.00202 2.10025 A4 2.08932 -0.00014 0.00115 0.00020 0.00128 2.09060 A5 2.13232 -0.00376 -0.00721 0.00066 -0.00669 2.12563 A6 2.05957 0.00402 0.00726 0.00003 0.00715 2.06672 A7 2.11698 -0.00010 -0.00068 0.00075 0.00014 2.11712 A8 2.08611 0.00187 0.00634 0.00122 0.00757 2.09367 A9 2.07946 -0.00180 -0.00649 -0.00193 -0.00841 2.07105 A10 2.06799 0.00072 0.00281 0.00025 0.00308 2.07106 A11 2.10778 -0.00033 -0.00170 0.00059 -0.00113 2.10665 A12 2.10741 -0.00038 -0.00110 -0.00083 -0.00194 2.10547 A13 2.11807 -0.00069 -0.00201 0.00011 -0.00190 2.11617 A14 2.08112 -0.00129 -0.00646 -0.00527 -0.01173 2.06939 A15 2.08273 0.00197 0.00841 0.00498 0.01338 2.09611 A16 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D147 -0.00633 -0.00002 -0.00318 0.00149 -0.00170 -0.00803 D148 3.13403 -0.00001 -0.00192 -0.00034 -0.00226 3.13177 D149 0.00203 0.00004 0.00212 -0.00069 0.00143 0.00346 D150 -3.13903 -0.00002 0.00045 -0.00093 -0.00047 -3.13950 D151 -3.13834 0.00003 0.00086 0.00113 0.00199 -3.13634 D152 0.00378 -0.00004 -0.00080 0.00089 0.00009 0.00388 D153 0.00286 -0.00004 -0.00027 -0.00031 -0.00058 0.00228 D154 3.14098 -0.00002 0.00082 -0.00036 0.00047 3.14145 D155 -3.13926 0.00002 0.00140 -0.00007 0.00132 -3.13794 D156 -0.00114 0.00004 0.00249 -0.00012 0.00237 0.00123 D157 -0.00349 0.00001 -0.00061 0.00053 -0.00007 -0.00357 D158 3.13716 0.00000 -0.00052 0.00074 0.00022 3.13737 D159 3.14158 -0.00001 -0.00170 0.00057 -0.00113 3.14045 D160 -0.00096 -0.00002 -0.00161 0.00078 -0.00084 -0.00179 D161 -0.01045 0.00019 -0.01309 -0.00322 -0.01633 -0.02678 D162 3.08323 -0.00040 -0.01749 -0.00067 -0.01820 3.06503 D163 -3.03585 -0.00023 -0.01319 0.00163 -0.01153 -3.04738 D164 0.05783 -0.00081 -0.01759 0.00418 -0.01339 0.04444 D165 -3.08213 -0.00022 0.01420 0.00061 0.01477 -3.06735 D166 0.05551 0.00036 0.02789 0.01228 0.04013 0.09564 D167 -0.05774 0.00069 0.01515 -0.00361 0.01151 -0.04622 D168 3.07990 0.00127 0.02884 0.00806 0.03687 3.11677 D169 3.12814 -0.00075 -0.01074 0.00538 -0.00536 3.12277 D170 -0.01940 -0.00039 0.00057 0.00045 0.00098 -0.01842 D171 0.03979 -0.00008 -0.00573 0.00255 -0.00318 0.03661 D172 -3.10775 0.00028 0.00558 -0.00237 0.00317 -3.10458 D173 -3.13438 0.00037 0.00463 -0.00524 -0.00061 -3.13498 D174 -0.03554 0.00060 0.01314 -0.00315 0.01000 -0.02554 D175 -0.03652 -0.00008 0.00067 -0.00285 -0.00218 -0.03870 D176 3.06232 0.00016 0.00918 -0.00075 0.00842 3.07075 D177 -0.01541 0.00015 0.00623 -0.00099 0.00524 -0.01017 D178 3.12898 0.00023 0.00808 -0.00254 0.00555 3.13453 D179 3.13217 -0.00023 -0.00508 0.00397 -0.00115 3.13102 D180 -0.00662 -0.00015 -0.00324 0.00243 -0.00084 -0.00747 D181 -0.01234 -0.00007 -0.00170 -0.00024 -0.00194 -0.01428 D182 3.14151 -0.00001 -0.00008 0.00071 0.00064 -3.14104 D183 3.12644 -0.00015 -0.00355 0.00132 -0.00224 3.12420 D184 -0.00290 -0.00010 -0.00193 0.00227 0.00033 -0.00256 D185 0.01602 -0.00008 -0.00350 -0.00005 -0.00354 0.01248 D186 -3.11547 -0.00004 -0.00258 0.00086 -0.00172 -3.11720 D187 -3.13788 -0.00014 -0.00511 -0.00099 -0.00611 3.13920 D188 0.01381 -0.00010 -0.00420 -0.00008 -0.00429 0.00952 D189 0.00767 0.00018 0.00397 0.00157 0.00554 0.01321 D190 -3.07764 -0.00016 -0.00725 -0.00113 -0.00840 -3.08604 D191 3.13920 0.00013 0.00305 0.00065 0.00370 -3.14028 D192 0.05388 -0.00020 -0.00817 -0.00205 -0.01023 0.04365 D193 -0.00018 -0.00009 -0.00360 0.00094 -0.00265 -0.00284 D194 -3.12707 -0.00026 -0.00667 -0.00201 -0.00869 -3.13576 D195 3.09024 0.00020 0.00657 0.00334 0.00994 3.10018 D196 -0.03665 0.00004 0.00350 0.00040 0.00390 -0.03275 D197 0.03555 -0.00037 -0.00709 0.00165 -0.00544 0.03012 D198 -3.10246 -0.00088 -0.01949 -0.00888 -0.02839 -3.13085 D199 -3.11842 -0.00021 -0.00446 0.00415 -0.00031 -3.11873 D200 0.02675 -0.00073 -0.01686 -0.00639 -0.02326 0.00349 D201 3.10834 0.00054 0.01183 0.00600 0.01787 3.12621 D202 -0.01814 0.00019 0.00192 0.00461 0.00655 -0.01159 D203 -0.01707 0.00035 0.00844 0.00276 0.01121 -0.00586 D204 3.13964 0.00000 -0.00147 0.00136 -0.00012 3.13952 D205 3.12924 -0.00006 -0.00177 -0.00754 -0.00929 3.11996 D206 -0.01121 -0.00010 -0.00640 -0.00513 -0.01152 -0.02273 D207 -0.01675 0.00058 0.01347 0.00544 0.01893 0.00218 D208 3.12598 0.00054 0.00884 0.00785 0.01670 -3.14051 D209 -0.00219 -0.00009 -0.00219 -0.00109 -0.00329 -0.00548 D210 -3.13768 -0.00026 -0.00844 -0.00080 -0.00924 3.13626 D211 3.13828 -0.00004 0.00239 -0.00349 -0.00108 3.13719 D212 0.00278 -0.00022 -0.00385 -0.00319 -0.00704 -0.00425 D213 0.01133 -0.00028 -0.00582 -0.00237 -0.00820 0.00314 D214 -3.13590 -0.00005 -0.00373 -0.00064 -0.00437 -3.14028 D215 -3.13639 -0.00011 0.00045 -0.00266 -0.00222 -3.13860 D216 -0.00043 0.00013 0.00254 -0.00094 0.00161 0.00117 D217 -0.00139 0.00015 0.00257 0.00149 0.00406 0.00267 D218 3.12503 0.00050 0.01252 0.00291 0.01543 3.14047 D219 -3.13732 -0.00008 0.00047 -0.00024 0.00022 -3.13710 D220 -0.01090 0.00026 0.01042 0.00118 0.01160 0.00070 D221 0.02979 -0.00042 0.00247 0.00726 0.00974 0.03952 D222 -3.13885 0.00018 -0.00906 0.00370 -0.00540 3.13894 D223 -3.13070 -0.00003 0.01869 0.00531 0.02404 -3.10666 D224 -0.01616 0.00057 0.00716 0.00174 0.00891 -0.00725 D225 3.12483 0.00015 0.01721 -0.00217 0.01500 3.13983 D226 0.00927 -0.00048 0.02562 0.00071 0.02628 0.03555 D227 0.00176 -0.00018 0.00125 -0.00015 0.00110 0.00286 D228 -3.11380 -0.00081 0.00966 0.00273 0.01239 -3.10141 D229 3.11466 0.00056 0.00063 -0.00157 -0.00095 3.11370 D230 -0.02591 0.00044 0.00218 0.00292 0.00510 -0.02081 D231 0.00309 -0.00010 0.01347 0.00233 0.01578 0.01887 D232 -3.13748 -0.00022 0.01502 0.00682 0.02184 -3.11564 D233 -3.11413 -0.00049 -0.00647 -0.00021 -0.00669 -3.12081 D234 0.02387 -0.00074 -0.01256 -0.00261 -0.01517 0.00870 D235 0.00300 0.00006 -0.01692 -0.00334 -0.02024 -0.01723 D236 3.14099 -0.00019 -0.02301 -0.00574 -0.02872 3.11228 D237 -0.00722 0.00010 -0.00049 0.00016 -0.00034 -0.00756 D238 3.14022 -0.00003 -0.00423 0.00095 -0.00329 3.13692 D239 3.13335 0.00023 -0.00201 -0.00430 -0.00632 3.12704 D240 -0.00240 0.00009 -0.00576 -0.00351 -0.00927 -0.01167 D241 0.00531 -0.00007 -0.00918 -0.00168 -0.01085 -0.00554 D242 3.13994 0.00009 0.00021 0.00028 0.00050 3.14044 D243 3.14104 0.00006 -0.00542 -0.00247 -0.00789 3.13315 D244 -0.00752 0.00022 0.00397 -0.00051 0.00346 -0.00406 D245 0.00097 0.00004 0.00575 0.00067 0.00643 0.00740 D246 -3.13742 0.00005 0.00468 0.00354 0.00822 -3.12920 D247 -3.13364 -0.00012 -0.00367 -0.00130 -0.00496 -3.13860 D248 0.01116 -0.00011 -0.00474 0.00157 -0.00317 0.00799 D249 -0.00499 -0.00004 0.00693 0.00176 0.00870 0.00370 D250 3.14132 0.00030 0.01491 0.00490 0.01980 -3.12206 D251 3.13339 -0.00004 0.00801 -0.00110 0.00692 3.14031 D252 -0.00348 0.00029 0.01599 0.00204 0.01802 0.01454 D253 -0.02244 0.00060 0.01311 0.00249 0.01560 -0.00684 D254 3.10802 0.00055 0.01052 0.00120 0.01171 3.11973 D255 3.11486 0.00030 0.00586 -0.00036 0.00551 3.12037 D256 -0.03786 0.00024 0.00327 -0.00166 0.00162 -0.03624 D257 0.01285 -0.00026 -0.00890 -0.00146 -0.01037 0.00248 D258 3.13099 0.00028 -0.01655 -0.00409 -0.02066 3.11032 D259 -3.11939 -0.00022 -0.00674 -0.00036 -0.00710 -3.12649 D260 -0.00126 0.00032 -0.01438 -0.00300 -0.01739 -0.01865 D261 -3.13158 -0.00009 0.00775 0.00303 0.01080 -3.12078 D262 0.00309 0.00006 0.01083 0.00068 0.01153 0.01462 D263 -0.00225 -0.00015 0.00491 0.00160 0.00652 0.00427 D264 3.13243 -0.00000 0.00800 -0.00075 0.00725 3.13968 D265 3.11792 0.00040 0.00327 -0.00113 0.00216 3.12008 D266 -0.03279 0.00047 0.01395 0.00149 0.01545 -0.01735 D267 0.00522 -0.00028 0.01261 0.00203 0.01465 0.01987 D268 3.13770 -0.00021 0.02330 0.00464 0.02793 -3.11756 D269 -0.00581 0.00008 -0.00179 0.00026 -0.00153 -0.00734 D270 3.13668 0.00010 -0.00186 0.00093 -0.00093 3.13575 D271 -3.13838 0.00001 -0.01236 -0.00232 -0.01468 3.13012 D272 0.00412 0.00003 -0.01243 -0.00165 -0.01409 -0.00997 D273 0.00245 0.00008 -0.00739 -0.00161 -0.00901 -0.00656 D274 3.14013 0.00009 0.00028 0.00050 0.00079 3.14092 D275 -3.14005 0.00007 -0.00732 -0.00228 -0.00961 3.13352 D276 -0.00237 0.00008 0.00035 -0.00017 0.00019 -0.00218 D277 0.00168 -0.00005 0.00568 0.00064 0.00632 0.00800 D278 -3.13300 -0.00019 0.00259 0.00300 0.00561 -3.12739 D279 -3.13599 -0.00006 -0.00202 -0.00148 -0.00351 -3.13950 D280 0.01252 -0.00020 -0.00511 0.00088 -0.00422 0.00830 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.540087 0.001800 NO RMS Displacement 0.104600 0.001200 NO Predicted change in Energy=-1.361197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664296 -0.001176 -0.010199 2 6 0 -0.043305 1.201684 -0.212937 3 6 0 -1.451520 1.189880 -0.234088 4 6 0 -2.171027 0.015160 -0.002310 5 6 0 -1.465432 -1.166483 0.238044 6 6 0 -0.057543 -1.194958 0.211765 7 7 0 0.593553 -2.422423 0.457317 8 6 0 0.527881 -3.568762 -0.357976 9 6 0 -0.076375 -3.741955 -1.599623 10 6 0 0.032281 -4.988741 -2.204298 11 6 0 0.732493 -6.037642 -1.593311 12 6 0 1.336036 -5.857567 -0.356334 13 6 0 1.233083 -4.615871 0.273734 14 6 0 1.714249 -4.103820 1.537991 15 6 0 1.288346 -2.761223 1.631480 16 6 0 1.515981 -1.999902 2.771803 17 6 0 2.222522 -2.590097 3.813593 18 6 0 2.680965 -3.910998 3.725818 19 6 0 2.424191 -4.675688 2.595360 20 1 0 2.759817 -5.704558 2.537777 21 1 0 3.227628 -4.342537 4.555806 22 1 0 2.416002 -2.015408 4.711734 23 1 0 1.152827 -0.985989 2.853587 24 1 0 1.876819 -6.669259 0.116340 25 1 0 0.800408 -6.997072 -2.092080 26 1 0 -0.434332 -5.148937 -3.169145 27 1 0 -0.615343 -2.939950 -2.086217 28 6 0 -2.200251 -2.343070 0.586337 29 7 0 -2.803362 -3.276485 0.890446 30 7 0 -3.582498 0.021071 -0.010446 31 6 0 -4.409903 0.432096 1.043031 32 6 0 -4.060370 0.904580 2.303902 33 6 0 -5.093759 1.238288 3.172141 34 6 0 -6.437060 1.100382 2.795080 35 6 0 -6.775962 0.620942 1.536508 36 6 0 -5.756952 0.280057 0.644589 37 6 0 -5.744234 -0.243627 -0.705194 38 6 0 -4.390010 -0.391936 -1.078555 39 6 0 -4.015746 -0.865193 -2.332030 40 6 0 -5.031437 -1.203144 -3.219163 41 6 0 -6.381922 -1.068743 -2.867175 42 6 0 -6.745470 -0.588751 -1.615651 43 1 0 -7.790668 -0.482774 -1.349125 44 1 0 -7.148772 -1.341103 -3.582480 45 1 0 -4.770831 -1.576624 -4.202565 46 1 0 -2.974792 -0.966771 -2.611723 47 1 0 -7.815633 0.511463 1.250499 48 1 0 -7.217959 1.369263 3.496368 49 1 0 -4.852930 1.610876 4.160880 50 1 0 -3.025221 1.008728 2.603799 51 6 0 -2.170870 2.380999 -0.564821 52 7 0 -2.761533 3.328015 -0.850717 53 7 0 0.621181 2.428229 -0.425803 54 6 0 1.321953 2.795338 -1.587490 55 6 0 1.548381 2.063546 -2.747967 56 6 0 2.262924 2.676896 -3.770562 57 6 0 2.729364 3.991791 -3.643668 58 6 0 2.474461 4.727002 -2.493580 59 6 0 1.757147 4.132073 -1.454023 60 6 0 1.275019 4.610277 -0.176694 61 6 0 0.559933 3.550073 0.421815 62 6 0 -0.048762 3.689806 1.665504 63 6 0 0.066326 4.917269 2.307701 64 6 0 0.775438 5.978988 1.730330 65 6 0 1.382774 5.831898 0.490700 66 1 0 1.930122 6.654179 0.044639 67 1 0 0.847483 6.922823 2.257467 68 1 0 -0.403296 5.052293 3.274953 69 1 0 -0.596071 2.876970 2.124859 70 1 0 2.817519 5.751488 -2.408272 71 1 0 3.283047 4.442492 -4.458717 72 1 0 2.458994 2.126343 -4.683099 73 1 0 1.181531 1.052451 -2.852668 74 7 0 2.077134 -0.014443 -0.028709 75 6 0 2.881284 -0.654755 -0.990739 76 6 0 2.510866 -1.361608 -2.130417 77 6 0 3.521568 -1.871088 -2.937062 78 6 0 4.873338 -1.675548 -2.624423 79 6 0 5.237960 -0.956238 -1.494849 80 6 0 4.238650 -0.437479 -0.669041 81 6 0 4.267575 0.354758 0.539926 82 6 0 2.927018 0.600019 0.907227 83 6 0 2.608140 1.311372 2.058622 84 6 0 3.655458 1.798968 2.831691 85 6 0 4.992008 1.577124 2.473488 86 6 0 5.304881 0.851847 1.331669 87 1 0 6.337801 0.667850 1.059791 88 1 0 5.785335 1.971286 3.097415 89 1 0 3.428454 2.360783 3.730221 90 1 0 1.581718 1.480720 2.352147 91 1 0 6.283019 -0.794079 -1.257424 92 1 0 5.637566 -2.086609 -3.273295 93 1 0 3.254159 -2.428499 -3.827134 94 1 0 1.473000 -1.509890 -2.392948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531668 0.0437263 0.0332062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.9997869819 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.9816734975 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999919 0.009196 -0.000651 0.008720 Ang= 1.45 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161494707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4593. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 3568 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4041. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-14 for 2799 2772. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49733499 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026508 -0.001487371 -0.000644401 2 6 0.000468545 0.000828255 -0.000094765 3 6 -0.000071261 0.000337449 0.000054750 4 6 0.000082470 0.000205048 -0.000238504 5 6 -0.000284371 -0.000100889 0.000157106 6 6 0.000630502 -0.000030881 -0.000623778 7 7 0.000188883 -0.000562041 -0.000065779 8 6 -0.000382117 0.000019550 0.000289473 9 6 0.000043467 0.000099689 -0.000086594 10 6 -0.000103212 -0.000046855 0.000004376 11 6 0.000103063 0.000002481 -0.000020582 12 6 0.000001009 -0.000158259 -0.000058750 13 6 0.000040596 0.000301266 0.000089450 14 6 0.000048023 0.000072134 -0.000118462 15 6 -0.000391074 0.000089904 0.000122726 16 6 -0.000102258 -0.000317041 0.000042249 17 6 0.000248657 0.000111978 0.000145971 18 6 0.000056296 -0.000299641 -0.000091481 19 6 -0.000001033 0.000002914 -0.000109200 20 1 0.000025621 -0.000015514 -0.000000823 21 1 -0.000110046 -0.000014553 0.000088283 22 1 -0.000004278 -0.000012265 0.000044750 23 1 0.000128007 0.001022625 0.000436250 24 1 -0.000030530 0.000096111 -0.000031809 25 1 -0.000009092 0.000036932 0.000028712 26 1 0.000039467 0.000079033 -0.000004739 27 1 0.000008438 0.000291732 0.000138905 28 6 0.000655298 -0.001367669 -0.000455642 29 7 -0.000916908 0.001248298 0.000476118 30 7 -0.000267424 -0.000066497 0.000288595 31 6 -0.000098706 0.000061317 -0.000067049 32 6 0.000213019 -0.000049065 0.000024184 33 6 -0.000045218 -0.000009079 -0.000004009 34 6 0.000016244 -0.000007460 0.000002275 35 6 -0.000003508 0.000041032 0.000023086 36 6 -0.000090919 -0.000051236 -0.000107373 37 6 -0.000082623 0.000076653 0.000113993 38 6 0.000046784 -0.000196852 0.000044471 39 6 0.000169161 0.000057026 0.000047929 40 6 -0.000016511 0.000010636 -0.000040484 41 6 -0.000016592 0.000024442 -0.000014047 42 6 0.000034491 -0.000018943 -0.000069314 43 1 -0.000010191 0.000029418 0.000002435 44 1 0.000003696 0.000012766 -0.000026013 45 1 0.000010210 0.000032698 -0.000026641 46 1 -0.000045229 -0.000032508 -0.000001248 47 1 -0.000011751 -0.000007984 -0.000014084 48 1 -0.000016788 -0.000003666 0.000004384 49 1 -0.000016261 -0.000013381 0.000015723 50 1 0.000011614 0.000012730 0.000069595 51 6 0.000868883 0.001318042 0.000338612 52 7 -0.000901757 -0.001289698 -0.000309729 53 7 0.000520321 0.000190615 0.000865367 54 6 -0.000469447 -0.000044899 0.000186596 55 6 -0.000078061 0.000052944 -0.000922858 56 6 0.000171183 -0.000108560 -0.000296247 57 6 -0.000087257 0.000384345 0.000261624 58 6 0.000016957 0.000219627 -0.000012126 59 6 0.000294987 -0.000616959 0.000205652 60 6 0.000210121 -0.000207872 -0.000230319 61 6 -0.000507802 0.000231116 -0.000241282 62 6 -0.000068641 -0.000101677 0.000094839 63 6 0.000027281 -0.000062941 0.000027887 64 6 -0.000001974 0.000023436 0.000037604 65 6 -0.000051058 0.000221296 0.000106356 66 1 -0.000044601 -0.000088959 0.000041291 67 1 -0.000008074 -0.000030587 -0.000016533 68 1 0.000019591 -0.000084158 0.000015708 69 1 -0.000027083 -0.000087984 -0.000100264 70 1 0.000016201 0.000027194 -0.000096929 71 1 -0.000059042 -0.000004728 -0.000052548 72 1 0.000134471 -0.000078801 -0.000047950 73 1 -0.000164173 -0.000507110 0.000184484 74 7 -0.000875885 -0.001114212 0.000754684 75 6 0.000109481 0.000461124 0.000155828 76 6 0.000209383 0.000514307 -0.000006905 77 6 0.000124034 -0.000009217 -0.000013130 78 6 -0.000038875 -0.000102503 -0.000059124 79 6 -0.000157027 0.000077088 -0.000171871 80 6 0.000254423 -0.000246542 -0.000293488 81 6 -0.000068532 0.000085253 0.000270318 82 6 0.000397778 0.000309628 -0.000370609 83 6 -0.000284492 0.000291569 -0.000011211 84 6 0.000338701 0.000066556 0.000113078 85 6 -0.000108495 -0.000106756 0.000133725 86 6 0.000136805 0.000000111 -0.000157944 87 1 -0.000016550 0.000101265 -0.000023918 88 1 -0.000010429 -0.000041759 -0.000000403 89 1 -0.000082078 -0.000053657 -0.000032178 90 1 -0.000109572 -0.000061889 -0.000217141 91 1 0.000006393 -0.000044102 0.000018703 92 1 0.000013593 0.000069859 0.000024559 93 1 0.000036271 0.000012920 -0.000011428 94 1 0.000194894 0.000102809 0.000118997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487371 RMS 0.000307067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617015 RMS 0.000238209 Search for a local minimum. Step number 41 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 41 DE= -1.27D-03 DEPred=-1.36D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4090D-02 7.5932D-01 Trust test= 9.30D-01 RLast= 2.53D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00051 0.00130 0.00515 0.00692 0.01093 Eigenvalues --- 0.01177 0.01454 0.01579 0.01633 0.01703 Eigenvalues --- 0.01709 0.01753 0.01761 0.01768 0.01783 Eigenvalues --- 0.01810 0.01855 0.01866 0.01879 0.01883 Eigenvalues --- 0.01900 0.01908 0.01920 0.01926 0.01936 Eigenvalues --- 0.01941 0.01947 0.01956 0.01970 0.01980 Eigenvalues --- 0.01985 0.02010 0.02041 0.02072 0.02091 Eigenvalues --- 0.02097 0.02120 0.02122 0.02122 0.02124 Eigenvalues --- 0.02127 0.02129 0.02133 0.02142 0.02147 Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02160 0.02162 Eigenvalues --- 0.02162 0.02163 0.02164 0.02166 0.02174 Eigenvalues --- 0.02185 0.02192 0.02193 0.02193 0.02194 Eigenvalues --- 0.02196 0.02198 0.02198 0.02202 0.02205 Eigenvalues --- 0.02205 0.02207 0.02208 0.02209 0.02213 Eigenvalues --- 0.02213 0.02215 0.02216 0.02221 0.02223 Eigenvalues --- 0.02269 0.02321 0.02415 0.02539 0.02717 Eigenvalues --- 0.02909 0.03862 0.04990 0.05016 0.05042 Eigenvalues --- 0.05679 0.06097 0.10177 0.13600 0.14827 Eigenvalues --- 0.15788 0.15836 0.15880 0.15952 0.15975 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16017 0.16028 0.16039 0.16069 0.16200 Eigenvalues --- 0.18010 0.20210 0.21207 0.21907 0.21984 Eigenvalues --- 0.21998 0.22000 0.22000 0.22003 0.22064 Eigenvalues --- 0.22256 0.22500 0.22587 0.22597 0.22611 Eigenvalues --- 0.22643 0.22682 0.22702 0.22879 0.23312 Eigenvalues --- 0.24126 0.24200 0.24398 0.24503 0.24513 Eigenvalues --- 0.24563 0.24566 0.24811 0.24837 0.24933 Eigenvalues --- 0.24946 0.24961 0.24978 0.24991 0.25026 Eigenvalues --- 0.25046 0.25104 0.25272 0.25344 0.25683 Eigenvalues --- 0.26133 0.27241 0.28468 0.29687 0.35026 Eigenvalues --- 0.35515 0.35564 0.35567 0.35571 0.35572 Eigenvalues --- 0.35580 0.35580 0.35582 0.35582 0.35583 Eigenvalues --- 0.35583 0.35584 0.35586 0.35589 0.35591 Eigenvalues --- 0.35595 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35615 0.35694 Eigenvalues --- 0.35702 0.35762 0.35796 0.35901 0.35964 Eigenvalues --- 0.35995 0.36193 0.36328 0.36403 0.36513 Eigenvalues --- 0.36599 0.36781 0.37475 0.38132 0.38285 Eigenvalues --- 0.39883 0.40096 0.40370 0.40520 0.40733 Eigenvalues --- 0.40889 0.41008 0.41354 0.42091 0.42163 Eigenvalues --- 0.42598 0.42651 0.42789 0.42833 0.42874 Eigenvalues --- 0.42894 0.42964 0.43043 0.43141 0.43314 Eigenvalues --- 0.43567 0.43689 0.43739 0.43851 0.43994 Eigenvalues --- 0.44082 0.44258 0.44424 0.44566 0.44626 Eigenvalues --- 0.44649 0.44683 0.44783 0.44954 0.45142 Eigenvalues --- 0.45645 0.45764 0.46135 0.46201 0.46301 Eigenvalues --- 0.46311 0.46345 0.46352 0.46358 0.46517 Eigenvalues --- 0.46735 0.46932 0.46995 0.47004 0.47024 Eigenvalues --- 0.47037 0.47053 0.47087 0.47117 0.47383 Eigenvalues --- 0.47409 0.47435 0.47475 0.47516 0.47876 Eigenvalues --- 0.48129 0.49579 0.51001 0.58692 1.31668 Eigenvalues --- 1.34638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 RFO step: Lambda=-1.66770831D-04. EnCoef did 17 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26806 0.25580 0.22285 0.25329 Iteration 1 RMS(Cart)= 0.04627769 RMS(Int)= 0.00020025 Iteration 2 RMS(Cart)= 0.00057095 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66490 0.00012 0.00033 0.00000 0.00033 2.66522 R2 2.66943 -0.00104 -0.00447 0.00000 -0.00447 2.66496 R3 2.67022 -0.00007 0.00065 0.00000 0.00065 2.67087 R4 2.66153 -0.00024 -0.00023 0.00000 -0.00024 2.66129 R5 2.66664 -0.00051 0.00118 0.00000 0.00118 2.66782 R6 2.63979 0.00028 0.00058 0.00000 0.00058 2.64037 R7 2.70278 0.00001 0.00094 0.00000 0.00094 2.70372 R8 2.64015 0.00044 0.00015 0.00000 0.00016 2.64031 R9 2.66736 -0.00021 -0.00250 0.00000 -0.00250 2.66486 R10 2.66153 -0.00054 -0.00096 0.00000 -0.00095 2.66058 R11 2.70279 -0.00004 0.00083 0.00000 0.00083 2.70361 R12 2.66638 -0.00076 0.00216 0.00000 0.00216 2.66854 R13 2.66117 -0.00060 -0.00277 0.00000 -0.00277 2.65839 R14 2.65652 -0.00097 -0.00447 0.00000 -0.00446 2.65205 R15 2.62992 -0.00018 0.00019 0.00000 0.00019 2.63010 R16 2.66767 -0.00008 0.00108 0.00000 0.00107 2.66874 R17 2.62659 -0.00003 0.00041 0.00000 0.00041 2.62701 R18 2.04446 0.00028 0.00098 0.00000 0.00098 2.04544 R19 2.64818 0.00014 0.00074 0.00000 0.00074 2.64892 R20 2.04782 -0.00000 0.00013 0.00000 0.00013 2.04795 R21 2.62312 0.00018 0.00038 0.00000 0.00038 2.62350 R22 2.04745 -0.00002 0.00015 0.00000 0.00015 2.04760 R23 2.63845 -0.00002 0.00029 0.00000 0.00029 2.63874 R24 2.04816 -0.00004 0.00013 0.00000 0.00013 2.04829 R25 2.73329 0.00037 0.00069 0.00000 0.00069 2.73398 R26 2.66760 -0.00034 -0.00107 0.00000 -0.00106 2.66653 R27 2.63824 0.00001 0.00073 0.00000 0.00073 2.63897 R28 2.62649 -0.00036 -0.00165 0.00000 -0.00165 2.62484 R29 2.62723 -0.00007 -0.00085 0.00000 -0.00085 2.62638 R30 2.04107 0.00098 0.00092 0.00000 0.00092 2.04199 R31 2.64741 0.00046 0.00188 0.00000 0.00188 2.64929 R32 2.04786 -0.00004 0.00013 0.00000 0.00013 2.04799 R33 2.62435 0.00008 0.00011 0.00000 0.00011 2.62446 R34 2.04750 -0.00001 0.00017 0.00000 0.00017 2.04767 R35 2.04801 0.00000 0.00022 0.00000 0.00022 2.04823 R36 2.17728 -0.00162 -0.00023 0.00000 -0.00023 2.17705 R37 2.64788 -0.00001 0.00117 0.00000 0.00117 2.64905 R38 2.64798 0.00017 0.00070 0.00000 0.00070 2.64868 R39 2.62883 -0.00015 -0.00005 0.00000 -0.00005 2.62878 R40 2.67008 -0.00017 -0.00058 0.00000 -0.00058 2.66950 R41 2.62740 -0.00008 -0.00012 0.00000 -0.00012 2.62728 R42 2.04607 -0.00003 -0.00002 0.00000 -0.00002 2.04606 R43 2.64943 -0.00004 0.00018 0.00000 0.00018 2.64961 R44 2.04791 -0.00002 0.00013 0.00000 0.00013 2.04805 R45 2.62442 -0.00003 0.00013 0.00000 0.00013 2.62455 R46 2.04746 -0.00002 0.00013 0.00000 0.00013 2.04759 R47 2.63893 0.00000 0.00014 0.00000 0.00014 2.63907 R48 2.04816 -0.00001 0.00012 0.00000 0.00012 2.04827 R49 2.73607 -0.00005 -0.00008 0.00000 -0.00008 2.73600 R50 2.66935 0.00001 0.00023 0.00000 0.00023 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-0.00327 -3.12405 D262 0.01462 0.00002 -0.00136 0.00000 -0.00135 0.01327 D263 0.00427 0.00000 -0.00163 0.00000 -0.00163 0.00264 D264 3.13968 0.00003 0.00029 0.00000 0.00029 3.13997 D265 3.12008 -0.00008 0.00114 0.00000 0.00114 3.12121 D266 -0.01735 0.00002 -0.00283 0.00000 -0.00284 -0.02018 D267 0.01987 0.00001 -0.00233 0.00000 -0.00232 0.01755 D268 -3.11756 0.00011 -0.00629 0.00000 -0.00629 -3.12385 D269 -0.00734 -0.00001 -0.00018 0.00000 -0.00019 -0.00753 D270 3.13575 0.00005 -0.00136 0.00000 -0.00137 3.13438 D271 3.13012 -0.00011 0.00375 0.00000 0.00375 3.13387 D272 -0.00997 -0.00005 0.00257 0.00000 0.00257 -0.00740 D273 -0.00656 0.00001 0.00179 0.00000 0.00179 -0.00478 D274 3.14092 0.00003 -0.00061 0.00000 -0.00061 3.14031 D275 3.13352 -0.00006 0.00298 0.00000 0.00297 3.13650 D276 -0.00218 -0.00004 0.00057 0.00000 0.00057 -0.00160 D277 0.00800 -0.00000 -0.00084 0.00000 -0.00083 0.00717 D278 -3.12739 -0.00003 -0.00277 0.00000 -0.00276 -3.13015 D279 -3.13950 -0.00002 0.00158 0.00000 0.00157 -3.13793 D280 0.00830 -0.00005 -0.00036 0.00000 -0.00035 0.00794 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.211277 0.001800 NO RMS Displacement 0.046346 0.001200 NO Predicted change in Energy=-3.404433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661824 -0.002205 -0.001977 2 6 0 -0.048977 1.199415 -0.202054 3 6 0 -1.456983 1.183650 -0.225927 4 6 0 -2.172943 0.005053 -0.001101 5 6 0 -1.462987 -1.175839 0.230419 6 6 0 -0.055439 -1.198267 0.207150 7 7 0 0.602130 -2.424559 0.447835 8 6 0 0.564755 -3.562028 -0.379051 9 6 0 -0.025273 -3.732554 -1.627998 10 6 0 0.107117 -4.973359 -2.240695 11 6 0 0.814248 -6.017988 -1.629456 12 6 0 1.399945 -5.841164 -0.383241 13 6 0 1.273474 -4.605865 0.255404 14 6 0 1.726316 -4.099405 1.532727 15 6 0 1.280442 -2.764069 1.628586 16 6 0 1.477480 -2.004503 2.774699 17 6 0 2.171560 -2.590963 3.826329 18 6 0 2.647858 -3.906697 3.740129 19 6 0 2.423374 -4.668342 2.600706 20 1 0 2.773601 -5.692534 2.544471 21 1 0 3.184408 -4.335836 4.578042 22 1 0 2.342169 -2.018860 4.730818 23 1 0 1.100587 -0.994357 2.846816 24 1 0 1.943486 -6.650314 0.090781 25 1 0 0.900663 -6.972332 -2.135242 26 1 0 -0.346675 -5.132400 -3.211906 27 1 0 -0.572429 -2.933636 -2.111679 28 6 0 -2.188742 -2.363238 0.562445 29 7 0 -2.781114 -3.307757 0.852598 30 7 0 -3.583101 0.007156 -0.008891 31 6 0 -4.405402 0.434603 1.042867 32 6 0 -4.049448 0.923896 2.295476 33 6 0 -5.077845 1.270755 3.164390 34 6 0 -6.423261 1.128458 2.796256 35 6 0 -6.768800 0.630555 1.546615 36 6 0 -5.754369 0.276539 0.654479 37 6 0 -5.749001 -0.266669 -0.687572 38 6 0 -4.396924 -0.422289 -1.066158 39 6 0 -4.030890 -0.913024 -2.315196 40 6 0 -5.052348 -1.262674 -3.191218 41 6 0 -6.400666 -1.122031 -2.833213 42 6 0 -6.756220 -0.623383 -1.586677 43 1 0 -7.799635 -0.511938 -1.315213 44 1 0 -7.172153 -1.404242 -3.539768 45 1 0 -4.797953 -1.650753 -4.170632 46 1 0 -2.991601 -1.020379 -2.599385 47 1 0 -7.810014 0.517319 1.267529 48 1 0 -7.200410 1.408493 3.497448 49 1 0 -4.831244 1.657406 4.146362 50 1 0 -3.012511 1.031726 2.587759 51 6 0 -2.177925 2.375528 -0.552588 52 7 0 -2.765499 3.325376 -0.835107 53 7 0 0.613162 2.425937 -0.426219 54 6 0 1.294813 2.786468 -1.599910 55 6 0 1.495467 2.049876 -2.760389 56 6 0 2.191224 2.657284 -3.799236 57 6 0 2.665136 3.971716 -3.687721 58 6 0 2.435276 4.711615 -2.535247 59 6 0 1.737234 4.121156 -1.479780 60 6 0 1.280080 4.605500 -0.195501 61 6 0 0.571711 3.550390 0.419268 62 6 0 -0.023906 3.699923 1.668200 63 6 0 0.104266 4.930645 2.301666 64 6 0 0.812063 5.986133 1.710279 65 6 0 1.402365 5.830502 0.463515 66 1 0 1.945935 6.648175 0.004396 67 1 0 0.894564 6.932397 2.231646 68 1 0 -0.354354 5.073512 3.273108 69 1 0 -0.573111 2.893268 2.136353 70 1 0 2.782587 5.735498 -2.458800 71 1 0 3.203968 4.416876 -4.515728 72 1 0 2.365158 2.101916 -4.713494 73 1 0 1.119963 1.041511 -2.854664 74 7 0 2.075091 -0.008722 -0.017093 75 6 0 2.885354 -0.612030 -0.993608 76 6 0 2.520803 -1.289706 -2.152072 77 6 0 3.536898 -1.766313 -2.971773 78 6 0 4.887142 -1.565911 -2.652196 79 6 0 5.245067 -0.877181 -1.501089 80 6 0 4.239888 -0.392945 -0.661284 81 6 0 4.258159 0.357369 0.574509 82 6 0 2.914115 0.581393 0.943975 83 6 0 2.584453 1.255443 2.115375 84 6 0 3.624698 1.724907 2.908270 85 6 0 4.964800 1.521449 2.550249 86 6 0 5.288030 0.835140 1.387596 87 1 0 6.323853 0.668038 1.115205 88 1 0 5.752770 1.901284 3.189801 89 1 0 3.390570 2.258759 3.821899 90 1 0 1.555255 1.413177 2.407071 91 1 0 6.288685 -0.714996 -1.257067 92 1 0 5.655627 -1.951584 -3.311656 93 1 0 3.275670 -2.301995 -3.876954 94 1 0 1.483374 -1.443552 -2.415084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531439 0.0436791 0.0333119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8730.8193406492 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8730.8012022220 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.59D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000621 -0.000207 -0.001665 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162199827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6833 3952. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3711. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-14 for 6083 6018. Error on total polarization charges = 0.09893 SCF Done: E(RB3LYP) = -2482.49730098 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447324 -0.000145568 0.000440797 2 6 0.000493723 0.000692047 0.000454175 3 6 -0.000271247 0.000552148 -0.000158930 4 6 -0.000200266 -0.000091481 0.000286711 5 6 -0.000287066 -0.000757050 0.000269556 6 6 0.000572001 -0.001123620 -0.000381101 7 7 0.000769144 0.000584213 0.000680187 8 6 0.000055915 -0.000253731 0.000243360 9 6 -0.000152557 -0.000034544 -0.000055838 10 6 -0.000130266 0.000033547 -0.000018959 11 6 0.000088351 0.000050661 0.000044054 12 6 0.000133290 0.000038624 -0.000009051 13 6 -0.000015530 -0.000009033 0.000181792 14 6 0.000149529 -0.000103813 -0.000079630 15 6 -0.000719036 0.000134794 -0.000093008 16 6 -0.000059060 -0.000128764 -0.000171862 17 6 -0.000019368 -0.000206765 -0.000156299 18 6 0.000158932 0.000174742 -0.000058361 19 6 0.000067421 -0.000062312 0.000056993 20 1 0.000021716 0.000067163 0.000015326 21 1 -0.000045833 0.000022497 0.000114376 22 1 -0.000017746 -0.000059530 0.000065325 23 1 -0.000110218 0.000456094 -0.000714018 24 1 -0.000003460 0.000095980 0.000056162 25 1 0.000014404 0.000076007 0.000010565 26 1 0.000021598 0.000031963 -0.000049369 27 1 -0.000187130 -0.000010762 0.000050352 28 6 0.000676771 -0.000781359 -0.000390860 29 7 -0.000720834 0.001140139 0.000392956 30 7 0.000486404 0.000156222 -0.000461901 31 6 0.000120941 -0.000112032 -0.000071437 32 6 0.000091703 -0.000010268 0.000039902 33 6 0.000029538 -0.000002629 0.000004794 34 6 -0.000030602 -0.000037225 -0.000001201 35 6 -0.000026998 0.000094031 0.000019693 36 6 -0.000049249 0.000067075 0.000000902 37 6 -0.000097666 -0.000009074 -0.000026413 38 6 0.000029044 -0.000024533 0.000094701 39 6 0.000055353 -0.000012211 0.000051293 40 6 0.000016717 -0.000019324 -0.000011731 41 6 -0.000033158 0.000042539 0.000017084 42 6 -0.000016565 -0.000089322 0.000009980 43 1 -0.000057381 0.000018465 0.000023490 44 1 -0.000051288 0.000033874 -0.000035424 45 1 0.000016474 0.000048848 -0.000052953 46 1 0.000049458 0.000025688 -0.000014053 47 1 -0.000060696 -0.000017802 -0.000025043 48 1 -0.000049087 -0.000037095 0.000031310 49 1 0.000021503 -0.000035473 0.000059844 50 1 0.000025440 0.000005828 -0.000010612 51 6 0.000492845 0.000985489 0.000263790 52 7 -0.000729086 -0.001266569 -0.000291671 53 7 0.000448394 0.000032538 -0.000370529 54 6 -0.000327885 -0.000000808 -0.000097579 55 6 -0.000191405 0.000218063 0.000136728 56 6 -0.000019511 0.000030583 0.000073927 57 6 0.000147392 -0.000144526 0.000066787 58 6 -0.000010872 0.000001663 -0.000129491 59 6 0.000078847 0.000190687 -0.000018445 60 6 -0.000140997 0.000034395 -0.000105070 61 6 0.000147911 -0.000094907 -0.000108644 62 6 -0.000243920 -0.000136526 0.000008133 63 6 -0.000105959 0.000035509 0.000026035 64 6 0.000115314 -0.000032177 -0.000086568 65 6 0.000090358 -0.000033441 0.000082846 66 1 -0.000002851 -0.000091091 -0.000051662 67 1 -0.000004167 -0.000074920 -0.000011225 68 1 0.000005271 -0.000044958 0.000034972 69 1 -0.000218242 -0.000060654 -0.000091769 70 1 0.000018705 -0.000066154 0.000001482 71 1 -0.000002915 0.000000715 -0.000090298 72 1 0.000018828 0.000078856 -0.000059531 73 1 0.000117765 -0.000492323 0.000297024 74 7 0.000263001 -0.000171271 -0.001135603 75 6 -0.000175566 0.000432020 0.000332690 76 6 -0.000018207 -0.000232201 0.000132194 77 6 -0.000186746 0.000034929 -0.000080613 78 6 0.000149943 -0.000081108 -0.000090299 79 6 0.000043652 -0.000213141 0.000033200 80 6 -0.000020500 -0.000536257 -0.000350890 81 6 0.000021269 0.000310640 0.000248118 82 6 -0.000069020 0.000240651 0.000151434 83 6 0.000129718 0.000375541 0.000547148 84 6 -0.000176452 0.000083524 0.000143534 85 6 0.000113716 0.000001827 0.000020730 86 6 -0.000073658 0.000063603 -0.000122382 87 1 0.000088860 0.000070483 -0.000022229 88 1 0.000053274 -0.000092911 -0.000013450 89 1 -0.000047888 -0.000086981 -0.000037953 90 1 -0.000107858 0.000089066 0.000068355 91 1 0.000079070 -0.000009452 0.000048451 92 1 0.000053189 0.000120369 0.000026249 93 1 -0.000042917 0.000021767 -0.000016557 94 1 -0.000066446 0.000041588 -0.000028992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266569 RMS 0.000262430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492688 RMS 0.000240914 Search for a local minimum. Step number 42 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 41 42 DE= 3.40D-05 DEPred=-3.40D-05 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.05D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00087 0.00123 0.00515 0.00705 0.01116 Eigenvalues --- 0.01159 0.01425 0.01613 0.01635 0.01695 Eigenvalues --- 0.01737 0.01743 0.01764 0.01768 0.01782 Eigenvalues --- 0.01830 0.01859 0.01875 0.01883 0.01895 Eigenvalues --- 0.01902 0.01912 0.01925 0.01934 0.01938 Eigenvalues --- 0.01942 0.01954 0.01961 0.01975 0.01978 Eigenvalues --- 0.01985 0.02008 0.02047 0.02058 0.02092 Eigenvalues --- 0.02106 0.02120 0.02121 0.02122 0.02123 Eigenvalues --- 0.02128 0.02129 0.02134 0.02138 0.02148 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02161 0.02161 Eigenvalues --- 0.02163 0.02163 0.02165 0.02172 0.02181 Eigenvalues --- 0.02185 0.02192 0.02193 0.02194 0.02196 Eigenvalues --- 0.02196 0.02198 0.02202 0.02203 0.02204 Eigenvalues --- 0.02206 0.02207 0.02208 0.02211 0.02212 Eigenvalues --- 0.02213 0.02215 0.02217 0.02221 0.02227 Eigenvalues --- 0.02243 0.02333 0.02400 0.02554 0.02603 Eigenvalues --- 0.02988 0.03651 0.04996 0.05024 0.05057 Eigenvalues --- 0.05754 0.06132 0.11306 0.13862 0.14575 Eigenvalues --- 0.15828 0.15845 0.15881 0.15952 0.15963 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16013 0.16028 0.16036 0.16091 0.16188 Eigenvalues --- 0.18020 0.20531 0.21204 0.21914 0.21980 Eigenvalues --- 0.21998 0.22000 0.22001 0.22004 0.22072 Eigenvalues --- 0.22241 0.22519 0.22595 0.22599 0.22630 Eigenvalues --- 0.22638 0.22698 0.22720 0.22926 0.23313 Eigenvalues --- 0.24101 0.24244 0.24410 0.24501 0.24507 Eigenvalues --- 0.24566 0.24586 0.24778 0.24837 0.24937 Eigenvalues --- 0.24960 0.24969 0.24980 0.24994 0.25030 Eigenvalues --- 0.25042 0.25128 0.25227 0.25520 0.25838 Eigenvalues --- 0.26095 0.27763 0.29016 0.30548 0.35336 Eigenvalues --- 0.35517 0.35564 0.35567 0.35571 0.35572 Eigenvalues --- 0.35577 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35586 0.35589 0.35591 Eigenvalues --- 0.35598 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35617 0.35695 Eigenvalues --- 0.35703 0.35742 0.35769 0.35814 0.35953 Eigenvalues --- 0.35983 0.36173 0.36271 0.36429 0.36500 Eigenvalues --- 0.36599 0.36689 0.37535 0.38257 0.38401 Eigenvalues --- 0.39674 0.40083 0.40387 0.40576 0.40860 Eigenvalues --- 0.40892 0.41174 0.41418 0.41999 0.42103 Eigenvalues --- 0.42632 0.42673 0.42793 0.42825 0.42895 Eigenvalues --- 0.42920 0.42974 0.43072 0.43102 0.43311 Eigenvalues --- 0.43573 0.43655 0.43718 0.43799 0.44019 Eigenvalues --- 0.44118 0.44230 0.44438 0.44560 0.44626 Eigenvalues --- 0.44650 0.44683 0.44882 0.45059 0.45236 Eigenvalues --- 0.45625 0.45731 0.46134 0.46298 0.46306 Eigenvalues --- 0.46331 0.46350 0.46367 0.46474 0.46612 Eigenvalues --- 0.46960 0.46971 0.46989 0.47014 0.47030 Eigenvalues --- 0.47041 0.47069 0.47101 0.47269 0.47386 Eigenvalues --- 0.47412 0.47436 0.47479 0.47542 0.47717 Eigenvalues --- 0.48591 0.50115 0.50731 0.59139 1.32957 Eigenvalues --- 1.34639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 RFO step: Lambda=-2.62197752D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24671 0.23079 0.00000 0.52250 0.00000 Iteration 1 RMS(Cart)= 0.03410647 RMS(Int)= 0.00012322 Iteration 2 RMS(Cart)= 0.00034856 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66522 -0.00002 0.00103 0.00000 0.00103 2.66625 R2 2.66496 0.00049 0.00224 0.00000 0.00224 2.66719 R3 2.67087 -0.00001 0.00014 0.00000 0.00014 2.67101 R4 2.66129 -0.00039 -0.00003 0.00000 -0.00003 2.66127 R5 2.66782 -0.00061 -0.00156 0.00000 -0.00156 2.66625 R6 2.64037 0.00032 -0.00013 0.00000 -0.00013 2.64025 R7 2.70372 -0.00036 -0.00069 0.00000 -0.00069 2.70304 R8 2.64031 0.00032 -0.00006 0.00000 -0.00006 2.64025 R9 2.66486 0.00047 0.00152 0.00000 0.00152 2.66638 R10 2.66058 -0.00018 0.00020 0.00000 0.00020 2.66078 R11 2.70361 -0.00032 -0.00065 0.00000 -0.00065 2.70296 R12 2.66854 -0.00081 -0.00215 0.00000 -0.00215 2.66640 R13 2.65839 -0.00000 0.00118 0.00000 0.00118 2.65957 R14 2.65205 0.00121 0.00253 0.00000 0.00253 2.65458 R15 2.63010 -0.00019 -0.00026 0.00000 -0.00026 2.62984 R16 2.66874 -0.00042 -0.00102 0.00000 -0.00102 2.66772 R17 2.62701 -0.00022 -0.00032 0.00000 -0.00032 2.62669 R18 2.04544 -0.00008 -0.00028 0.00000 -0.00028 2.04516 R19 2.64892 -0.00023 -0.00041 0.00000 -0.00041 2.64851 R20 2.04795 -0.00005 -0.00009 0.00000 -0.00009 2.04786 R21 2.62350 -0.00003 -0.00011 0.00000 -0.00011 2.62338 R22 2.04760 -0.00007 -0.00013 0.00000 -0.00013 2.04747 R23 2.63874 -0.00008 -0.00012 0.00000 -0.00012 2.63862 R24 2.04829 -0.00009 -0.00015 0.00000 -0.00015 2.04814 R25 2.73398 0.00007 -0.00010 0.00000 -0.00011 2.73388 R26 2.66653 0.00038 0.00063 0.00000 0.00063 2.66716 R27 2.63897 -0.00016 -0.00044 0.00000 -0.00044 2.63853 R28 2.62484 0.00110 0.00127 0.00000 0.00127 2.62612 R29 2.62638 0.00009 0.00042 0.00000 0.00042 2.62681 R30 2.04199 0.00043 0.00048 0.00000 0.00048 2.04247 R31 2.64929 -0.00032 -0.00087 0.00000 -0.00087 2.64842 R32 2.04799 -0.00008 -0.00013 0.00000 -0.00013 2.04785 R33 2.62446 -0.00015 -0.00019 0.00000 -0.00019 2.62428 R34 2.04767 -0.00007 -0.00014 0.00000 -0.00014 2.04753 R35 2.04823 -0.00007 -0.00015 0.00000 -0.00015 2.04808 R36 2.17705 -0.00140 -0.00048 0.00000 -0.00048 2.17657 R37 2.64905 0.00003 -0.00073 0.00000 -0.00073 2.64832 R38 2.64868 0.00001 -0.00044 0.00000 -0.00044 2.64824 R39 2.62878 -0.00008 -0.00006 0.00000 -0.00006 2.62873 R40 2.66950 -0.00007 0.00015 0.00000 0.00015 2.66965 R41 2.62728 -0.00007 -0.00003 0.00000 -0.00003 2.62725 R42 2.04606 -0.00002 -0.00001 0.00000 -0.00001 2.04605 R43 2.64961 -0.00012 -0.00012 0.00000 -0.00012 2.64949 R44 2.04805 -0.00007 -0.00012 0.00000 -0.00012 2.04793 R45 2.62455 -0.00011 -0.00010 0.00000 -0.00010 2.62445 R46 2.04759 -0.00007 -0.00011 0.00000 -0.00011 2.04748 R47 2.63907 -0.00009 -0.00009 0.00000 -0.00009 2.63897 R48 2.04827 -0.00006 -0.00010 0.00000 -0.00010 2.04817 R49 2.73600 -0.00005 0.00000 0.00000 0.00000 2.73600 R50 2.66957 -0.00017 -0.00010 0.00000 -0.00010 2.66947 R51 2.63894 -0.00003 0.00007 0.00000 0.00007 2.63901 R52 2.62862 -0.00002 0.00009 0.00000 0.00009 2.62871 R53 2.62736 -0.00010 -0.00013 0.00000 -0.00013 2.62723 R54 2.04615 -0.00005 -0.00009 0.00000 -0.00009 2.04607 R55 2.64960 -0.00012 -0.00009 0.00000 -0.00009 2.64951 R56 2.04804 -0.00007 -0.00011 0.00000 -0.00011 2.04794 R57 2.62456 -0.00007 -0.00007 0.00000 -0.00007 2.62448 R58 2.04759 -0.00007 -0.00012 0.00000 -0.00012 2.04748 R59 2.04827 -0.00006 -0.00009 0.00000 -0.00009 2.04817 R60 2.17710 -0.00149 -0.00052 0.00000 -0.00052 2.17658 R61 2.65383 0.00024 0.00131 0.00000 0.00131 2.65514 R62 2.65973 -0.00038 0.00003 0.00000 0.00003 2.65975 R63 2.62498 0.00053 0.00135 0.00000 0.00135 2.62633 R64 2.66683 0.00017 0.00074 0.00000 0.00074 2.66757 R65 2.62680 -0.00004 0.00010 0.00000 0.00010 2.62690 R66 2.04116 0.00053 0.00106 0.00000 0.00106 2.04222 R67 2.64883 -0.00013 -0.00062 0.00000 -0.00062 2.64821 R68 2.04803 -0.00009 -0.00017 0.00000 -0.00017 2.04786 R69 2.62426 0.00001 -0.00013 0.00000 -0.00013 2.62412 R70 2.04763 -0.00007 -0.00011 0.00000 -0.00011 2.04753 R71 2.63880 -0.00017 -0.00035 0.00000 -0.00035 2.63845 R72 2.04825 -0.00007 -0.00015 0.00000 -0.00015 2.04810 R73 2.73387 0.00006 -0.00001 0.00000 -0.00001 2.73386 R74 2.66779 -0.00019 -0.00043 0.00000 -0.00043 2.66736 R75 2.63878 -0.00010 -0.00016 0.00000 -0.00016 2.63862 R76 2.63002 -0.00022 -0.00024 0.00000 -0.00024 2.62977 R77 2.62691 -0.00013 -0.00015 0.00000 -0.00015 2.62676 R78 2.04535 -0.00003 -0.00002 0.00000 -0.00002 2.04533 R79 2.64883 -0.00014 -0.00043 0.00000 -0.00043 2.64841 R80 2.04793 -0.00004 -0.00008 0.00000 -0.00008 2.04785 R81 2.62332 0.00007 0.00008 0.00000 0.00008 2.62340 R82 2.04758 -0.00006 -0.00012 0.00000 -0.00012 2.04746 R83 2.04828 -0.00009 -0.00015 0.00000 -0.00015 2.04813 R84 2.65511 0.00031 0.00269 0.00000 0.00269 2.65780 R85 2.65629 -0.00015 0.00079 0.00000 0.00079 2.65708 R86 2.62813 0.00013 0.00042 0.00000 0.00042 2.62855 R87 2.66793 -0.00005 -0.00026 0.00000 -0.00026 2.66767 R88 2.62632 -0.00005 0.00002 0.00000 0.00001 2.62634 R89 2.04327 -0.00008 -0.00046 0.00000 -0.00046 2.04281 R90 2.64929 -0.00028 -0.00085 0.00000 -0.00085 2.64844 R91 2.04802 -0.00004 -0.00007 0.00000 -0.00007 2.04795 R92 2.62359 -0.00017 -0.00046 0.00000 -0.00046 2.62313 R93 2.04772 -0.00007 -0.00012 0.00000 -0.00012 2.04760 R94 2.63895 -0.00002 -0.00018 0.00000 -0.00018 2.63877 R95 2.04841 -0.00009 -0.00015 0.00000 -0.00015 2.04826 R96 2.73227 -0.00002 -0.00041 0.00000 -0.00041 2.73185 R97 2.66789 -0.00000 -0.00022 0.00000 -0.00022 2.66767 R98 2.63887 0.00005 -0.00004 0.00000 -0.00004 2.63882 R99 2.62882 -0.00027 -0.00060 0.00000 -0.00060 2.62822 R100 2.62610 0.00001 0.00026 0.00000 0.00026 2.62636 R101 2.04337 -0.00011 -0.00056 0.00000 -0.00056 2.04281 R102 2.64929 -0.00023 -0.00073 0.00000 -0.00073 2.64856 R103 2.04801 -0.00002 -0.00004 0.00000 -0.00004 2.04796 R104 2.62343 -0.00015 -0.00012 0.00000 -0.00012 2.62330 R105 2.04772 -0.00006 -0.00012 0.00000 -0.00012 2.04759 R106 2.04846 -0.00010 -0.00021 0.00000 -0.00021 2.04825 A1 2.07979 0.00000 0.00006 0.00000 0.00006 2.07985 A2 2.10175 -0.00049 0.00056 0.00000 0.00056 2.10231 A3 2.10163 0.00049 -0.00061 0.00000 -0.00061 2.10102 A4 2.09064 0.00013 -0.00031 0.00000 -0.00031 2.09033 A5 2.12510 -0.00050 0.00055 0.00000 0.00055 2.12565 A6 2.06685 0.00038 -0.00002 0.00000 -0.00002 2.06683 A7 2.11651 -0.00005 0.00007 0.00000 0.00007 2.11658 A8 2.09247 -0.00002 0.00092 0.00000 0.00093 2.09340 A9 2.07286 0.00006 -0.00110 0.00000 -0.00110 2.07175 A10 2.07057 0.00005 0.00082 0.00000 0.00082 2.07139 A11 2.10628 0.00002 -0.00013 0.00000 -0.00013 2.10615 A12 2.10633 -0.00006 -0.00068 0.00000 -0.00068 2.10565 A13 2.11615 -0.00006 -0.00014 0.00000 -0.00014 2.11601 A14 2.07391 -0.00016 -0.00196 0.00000 -0.00196 2.07195 A15 2.09181 0.00021 0.00194 0.00000 0.00194 2.09375 A16 2.09142 -0.00005 -0.00047 0.00000 -0.00047 2.09095 A17 2.12345 -0.00001 0.00069 0.00000 0.00069 2.12414 A18 2.06752 0.00007 -0.00007 0.00000 -0.00007 2.06745 A19 2.20137 -0.00111 -0.00336 0.00000 -0.00336 2.19801 A20 2.18774 0.00100 0.00352 0.00000 0.00352 2.19126 A21 1.88785 0.00012 -0.00019 0.00000 -0.00018 1.88767 A22 2.26243 -0.00023 -0.00030 0.00000 -0.00030 2.26213 A23 1.89678 0.00015 0.00060 0.00000 0.00060 1.89738 A24 2.12390 0.00007 -0.00037 0.00000 -0.00037 2.12353 A25 2.05386 0.00008 0.00051 0.00000 0.00051 2.05437 A26 2.12335 -0.00003 0.00027 0.00000 0.00027 2.12362 A27 2.10597 -0.00005 -0.00078 0.00000 -0.00078 2.10519 A28 2.11885 -0.00006 -0.00020 0.00000 -0.00020 2.11865 A29 2.07841 -0.00000 -0.00007 0.00000 -0.00007 2.07834 A30 2.08593 0.00006 0.00027 0.00000 0.00027 2.08620 A31 2.10521 -0.00005 -0.00027 0.00000 -0.00027 2.10494 A32 2.08640 -0.00001 0.00002 0.00000 0.00002 2.08642 A33 2.09157 0.00006 0.00025 0.00000 0.00025 2.09182 A34 2.07719 0.00006 0.00017 0.00000 0.00017 2.07736 A35 2.10487 -0.00000 -0.00012 0.00000 -0.00012 2.10476 A36 2.10111 -0.00005 -0.00004 0.00000 -0.00004 2.10107 A37 2.08732 -0.00010 0.00017 0.00000 0.00017 2.08749 A38 1.87022 0.00009 -0.00009 0.00000 -0.00009 1.87014 A39 2.32559 0.00001 -0.00006 0.00000 -0.00006 2.32552 A40 1.86748 0.00035 0.00123 0.00000 0.00124 1.86872 A41 2.33065 -0.00047 -0.00213 0.00000 -0.00213 2.32852 A42 2.08439 0.00013 0.00097 0.00000 0.00097 2.08537 A43 1.90128 -0.00070 -0.00134 0.00000 -0.00134 1.89995 A44 2.25299 0.00110 0.00278 0.00000 0.00278 2.25576 A45 2.12789 -0.00041 -0.00153 0.00000 -0.00153 2.12636 A46 2.05380 -0.00011 0.00016 0.00000 0.00017 2.05397 A47 2.11389 0.00081 0.00363 0.00000 0.00363 2.11752 A48 2.11548 -0.00070 -0.00379 0.00000 -0.00379 2.11169 A49 2.11667 0.00017 0.00059 0.00000 0.00059 2.11725 A50 2.07987 -0.00006 -0.00052 0.00000 -0.00052 2.07935 A51 2.08663 -0.00011 -0.00006 0.00000 -0.00006 2.08657 A52 2.10624 0.00009 -0.00032 0.00000 -0.00031 2.10593 A53 2.08560 -0.00001 0.00035 0.00000 0.00035 2.08595 A54 2.09125 -0.00008 -0.00002 0.00000 -0.00002 2.09123 A55 2.07681 0.00014 0.00011 0.00000 0.00012 2.07692 A56 2.10201 -0.00008 -0.00026 0.00000 -0.00026 2.10175 A57 2.10430 -0.00006 0.00016 0.00000 0.00016 2.10446 A58 2.19309 0.00044 0.00178 0.00000 0.00178 2.19487 A59 2.19485 -0.00044 -0.00213 0.00000 -0.00213 2.19272 A60 1.89524 -0.00000 0.00035 0.00000 0.00035 1.89559 A61 2.25589 0.00009 -0.00002 0.00000 -0.00002 2.25587 A62 1.89627 -0.00006 -0.00016 0.00000 -0.00016 1.89611 A63 2.13090 -0.00003 0.00021 0.00000 0.00021 2.13111 A64 2.05020 0.00001 -0.00019 0.00000 -0.00019 2.05001 A65 2.12136 0.00001 0.00034 0.00000 0.00034 2.12170 A66 2.11163 -0.00002 -0.00015 0.00000 -0.00015 2.11148 A67 2.11808 0.00001 0.00007 0.00000 0.00007 2.11815 A68 2.07942 0.00000 0.00006 0.00000 0.00006 2.07948 A69 2.08568 -0.00001 -0.00013 0.00000 -0.00013 2.08556 A70 2.10756 -0.00000 0.00006 0.00000 0.00006 2.10762 A71 2.08529 0.00000 -0.00002 0.00000 -0.00002 2.08527 A72 2.09033 0.00000 -0.00004 0.00000 -0.00004 2.09029 A73 2.07710 0.00001 0.00006 0.00000 0.00006 2.07715 A74 2.10380 -0.00000 -0.00006 0.00000 -0.00006 2.10375 A75 2.10229 -0.00001 0.00000 0.00000 0.00000 2.10229 A76 2.08249 0.00001 -0.00020 0.00000 -0.00020 2.08229 A77 1.86846 0.00004 0.00000 0.00000 0.00000 1.86847 A78 2.33222 -0.00005 0.00019 0.00000 0.00019 2.33241 A79 1.86846 0.00002 -0.00017 0.00000 -0.00017 1.86830 A80 2.33224 0.00001 0.00043 0.00000 0.00043 2.33267 A81 2.08247 -0.00003 -0.00027 0.00000 -0.00027 2.08220 A82 1.89634 0.00000 -0.00002 0.00000 -0.00002 1.89632 A83 2.25574 -0.00001 -0.00018 0.00000 -0.00018 2.25557 A84 2.13100 0.00001 0.00022 0.00000 0.00022 2.13122 A85 2.05010 0.00002 -0.00006 0.00000 -0.00006 2.05004 A86 2.12143 -0.00002 0.00011 0.00000 0.00011 2.12154 A87 2.11165 -0.00000 -0.00005 0.00000 -0.00005 2.11160 A88 2.11811 -0.00002 -0.00005 0.00000 -0.00005 2.11805 A89 2.07945 0.00001 0.00005 0.00000 0.00005 2.07950 A90 2.08563 0.00001 0.00000 0.00000 0.00000 2.08563 A91 2.10757 0.00000 0.00007 0.00000 0.00007 2.10764 A92 2.08526 -0.00001 -0.00005 0.00000 -0.00005 2.08521 A93 2.09035 0.00001 -0.00002 0.00000 -0.00002 2.09033 A94 2.07708 0.00002 0.00010 0.00000 0.00010 2.07719 A95 2.10228 -0.00001 0.00004 0.00000 0.00004 2.10232 A96 2.10383 -0.00001 -0.00015 0.00000 -0.00015 2.10368 A97 2.19371 0.00049 0.00310 0.00000 0.00310 2.19681 A98 2.19556 -0.00070 -0.00324 0.00000 -0.00324 2.19232 A99 1.88730 0.00022 0.00029 0.00000 0.00030 1.88759 A100 2.25518 0.00034 0.00162 0.00000 0.00162 2.25680 A101 1.90057 -0.00035 -0.00102 0.00000 -0.00102 1.89955 A102 2.12627 0.00000 -0.00055 0.00000 -0.00055 2.12571 A103 2.05437 -0.00013 -0.00003 0.00000 -0.00003 2.05434 A104 2.11500 0.00034 0.00233 0.00000 0.00233 2.11733 A105 2.11380 -0.00020 -0.00229 0.00000 -0.00229 2.11151 A106 2.11710 0.00002 0.00012 0.00000 0.00012 2.11722 A107 2.07929 0.00002 0.00011 0.00000 0.00011 2.07941 A108 2.08678 -0.00004 -0.00023 0.00000 -0.00023 2.08655 A109 2.10562 0.00013 0.00024 0.00000 0.00024 2.10586 A110 2.08586 -0.00003 0.00020 0.00000 0.00020 2.08606 A111 2.09161 -0.00011 -0.00042 0.00000 -0.00042 2.09119 A112 2.07685 0.00005 0.00020 0.00000 0.00020 2.07705 A113 2.10459 -0.00003 -0.00025 0.00000 -0.00025 2.10433 A114 2.10169 -0.00002 0.00005 0.00000 0.00005 2.10175 A115 2.08551 -0.00007 0.00009 0.00000 0.00009 2.08560 A116 1.86830 0.00011 0.00070 0.00000 0.00071 1.86901 A117 2.32868 -0.00003 -0.00069 0.00000 -0.00069 2.32799 A118 1.87017 -0.00004 -0.00013 0.00000 -0.00013 1.87004 A119 2.32538 0.00015 0.00040 0.00000 0.00040 2.32579 A120 2.08757 -0.00011 -0.00024 0.00000 -0.00024 2.08734 A121 1.89730 0.00007 0.00038 0.00000 0.00038 1.89768 A122 2.26207 -0.00023 -0.00051 0.00000 -0.00051 2.26156 A123 2.12378 0.00015 0.00003 0.00000 0.00003 2.12381 A124 2.05398 -0.00001 0.00027 0.00000 0.00027 2.05425 A125 2.12378 -0.00000 0.00010 0.00000 0.00010 2.12389 A126 2.10541 0.00001 -0.00037 0.00000 -0.00037 2.10505 A127 2.11878 -0.00003 -0.00020 0.00000 -0.00020 2.11858 A128 2.07851 -0.00003 -0.00009 0.00000 -0.00009 2.07843 A129 2.08589 0.00006 0.00029 0.00000 0.00029 2.08618 A130 2.10508 -0.00001 -0.00010 0.00000 -0.00010 2.10498 A131 2.08638 -0.00002 -0.00002 0.00000 -0.00002 2.08636 A132 2.09172 0.00003 0.00012 0.00000 0.00012 2.09184 A133 2.07713 0.00001 0.00026 0.00000 0.00026 2.07739 A134 2.10111 -0.00002 -0.00001 0.00000 -0.00001 2.10109 A135 2.10493 0.00002 -0.00024 0.00000 -0.00024 2.10470 A136 2.19699 -0.00002 -0.00074 0.00000 -0.00074 2.19625 A137 2.19889 0.00013 0.00238 0.00000 0.00238 2.20127 A138 1.88729 -0.00011 -0.00163 0.00000 -0.00163 1.88566 A139 2.26140 0.00009 0.00113 0.00000 0.00113 2.26252 A140 1.89976 0.00001 0.00039 0.00000 0.00039 1.90015 A141 2.12138 -0.00009 -0.00157 0.00000 -0.00157 2.11980 A142 2.05641 0.00001 0.00082 0.00000 0.00082 2.05723 A143 2.12170 -0.00003 0.00065 0.00000 0.00065 2.12235 A144 2.10507 0.00002 -0.00149 0.00000 -0.00149 2.10358 A145 2.11845 0.00002 0.00012 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-0.03531 D257 0.00412 0.00002 -0.00162 0.00000 -0.00162 0.00250 D258 3.11485 0.00020 -0.00429 0.00000 -0.00429 3.11057 D259 -3.12611 0.00003 -0.00036 0.00000 -0.00036 -3.12647 D260 -0.01538 0.00021 -0.00302 0.00000 -0.00303 -0.01840 D261 -3.12405 -0.00006 0.00292 0.00000 0.00292 -3.12113 D262 0.01327 -0.00003 0.00234 0.00000 0.00234 0.01561 D263 0.00264 -0.00007 0.00128 0.00000 0.00128 0.00393 D264 3.13997 -0.00004 0.00069 0.00000 0.00069 3.14066 D265 3.12121 0.00002 -0.00092 0.00000 -0.00092 3.12029 D266 -0.02018 0.00006 0.00479 0.00000 0.00479 -0.01540 D267 0.01755 -0.00020 0.00235 0.00000 0.00235 0.01989 D268 -3.12385 -0.00016 0.00805 0.00000 0.00805 -3.11580 D269 -0.00753 0.00006 -0.00001 0.00000 -0.00001 -0.00753 D270 3.13438 0.00011 0.00190 0.00000 0.00190 3.13628 D271 3.13387 0.00002 -0.00565 0.00000 -0.00565 3.12822 D272 -0.00740 0.00007 -0.00375 0.00000 -0.00375 -0.01115 D273 -0.00478 0.00008 -0.00170 0.00000 -0.00170 -0.00648 D274 3.14031 0.00005 0.00068 0.00000 0.00068 3.14098 D275 3.13650 0.00003 -0.00361 0.00000 -0.00361 3.13289 D276 -0.00160 -0.00000 -0.00123 0.00000 -0.00123 -0.00284 D277 0.00717 -0.00007 0.00102 0.00000 0.00102 0.00818 D278 -3.13015 -0.00010 0.00161 0.00000 0.00161 -3.12854 D279 -3.13793 -0.00004 -0.00136 0.00000 -0.00136 -3.13929 D280 0.00794 -0.00007 -0.00077 0.00000 -0.00077 0.00717 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.172318 0.001800 NO RMS Displacement 0.034134 0.001200 NO Predicted change in Energy=-1.041106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662500 -0.002205 -0.004990 2 6 0 -0.047694 1.199488 -0.210534 3 6 0 -1.455697 1.184246 -0.234073 4 6 0 -2.172193 0.007104 -0.003813 5 6 0 -1.463805 -1.173740 0.232520 6 6 0 -0.056168 -1.197808 0.209838 7 7 0 0.599267 -2.423813 0.451139 8 6 0 0.545271 -3.565040 -0.370699 9 6 0 -0.052591 -3.734210 -1.615944 10 6 0 0.064636 -4.977884 -2.225521 11 6 0 0.765583 -6.026876 -1.615126 12 6 0 1.361954 -5.850447 -0.373992 13 6 0 1.251053 -4.611825 0.260961 14 6 0 1.722511 -4.103164 1.530587 15 6 0 1.291578 -2.762519 1.625570 16 6 0 1.512315 -2.000776 2.766726 17 6 0 2.214119 -2.590994 3.811400 18 6 0 2.675128 -3.911640 3.724638 19 6 0 2.427461 -4.675172 2.591418 20 1 0 2.766483 -5.702992 2.534225 21 1 0 3.219120 -4.342886 4.556556 22 1 0 2.403290 -2.016848 4.710803 23 1 0 1.149199 -0.985680 2.843658 24 1 0 1.903528 -6.661923 0.098117 25 1 0 0.840108 -6.983586 -2.118184 26 1 0 -0.396226 -5.135502 -3.193576 27 1 0 -0.592423 -2.931317 -2.100937 28 6 0 -2.193117 -2.356319 0.572367 29 7 0 -2.789367 -3.296175 0.868643 30 7 0 -3.583164 0.010450 -0.009594 31 6 0 -4.405431 0.425778 1.046523 32 6 0 -4.049669 0.901755 2.304273 33 6 0 -5.078359 1.238957 3.176613 34 6 0 -6.423613 1.100880 2.806524 35 6 0 -6.768871 0.617597 1.551136 36 6 0 -5.754335 0.273061 0.655490 37 6 0 -5.748483 -0.254802 -0.692670 38 6 0 -4.396254 -0.406254 -1.072198 39 6 0 -4.029245 -0.883633 -2.326168 40 6 0 -5.050042 -1.222903 -3.206923 41 6 0 -6.398545 -1.085614 -2.848498 42 6 0 -6.754982 -0.601322 -1.596609 43 1 0 -7.798586 -0.492648 -1.324941 44 1 0 -7.169496 -1.359121 -3.558957 45 1 0 -4.795026 -1.599678 -4.190519 46 1 0 -2.989815 -0.988076 -2.610748 47 1 0 -7.809992 0.507818 1.270530 48 1 0 -7.200902 1.372696 3.510698 49 1 0 -4.832178 1.614460 4.162936 50 1 0 -3.012885 1.006425 2.598229 51 6 0 -2.177076 2.373296 -0.568401 52 7 0 -2.766736 3.319048 -0.859072 53 7 0 0.614366 2.425753 -0.431100 54 6 0 1.314345 2.785699 -1.594973 55 6 0 1.542467 2.046093 -2.749301 56 6 0 2.251174 2.655841 -3.778045 57 6 0 2.711744 3.974378 -3.663237 58 6 0 2.456764 4.716215 -2.517397 59 6 0 1.745051 4.124380 -1.472124 60 6 0 1.265947 4.609653 -0.196231 61 6 0 0.555931 3.551773 0.411314 62 6 0 -0.049638 3.697601 1.655748 63 6 0 0.064422 4.929497 2.289453 64 6 0 0.769219 5.989464 1.703052 65 6 0 1.373140 5.836128 0.462496 66 1 0 1.917652 6.656203 0.008994 67 1 0 0.840640 6.936626 2.224293 68 1 0 -0.402511 5.069235 3.257339 69 1 0 -0.593260 2.886157 2.122121 70 1 0 2.795457 5.742722 -2.438612 71 1 0 3.261550 4.421163 -4.483040 72 1 0 2.446626 2.098652 -4.686725 73 1 0 1.180798 1.032466 -2.847562 74 7 0 2.075864 -0.010141 -0.017344 75 6 0 2.887400 -0.638024 -0.979251 76 6 0 2.525047 -1.338091 -2.125287 77 6 0 3.541942 -1.838702 -2.929557 78 6 0 4.891525 -1.640504 -2.607805 79 6 0 5.247817 -0.926804 -1.471796 80 6 0 4.241837 -0.417030 -0.648386 81 6 0 4.260347 0.368902 0.564804 82 6 0 2.916532 0.604899 0.927127 83 6 0 2.588637 1.308839 2.080932 84 6 0 3.629529 1.798197 2.861085 85 6 0 4.969049 1.585297 2.507924 86 6 0 5.291052 0.867540 1.364150 87 1 0 6.326460 0.691721 1.096151 88 1 0 5.757462 1.980564 3.137389 89 1 0 3.395843 2.353822 3.761727 90 1 0 1.560243 1.470241 2.372363 91 1 0 6.291113 -0.762936 -1.227864 92 1 0 5.660710 -2.044409 -3.255323 93 1 0 3.281444 -2.391074 -3.824816 94 1 0 1.488646 -1.487673 -2.393749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531887 0.0437233 0.0332367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.5247946252 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.5066847318 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000827 0.000313 0.000434 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161758947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3705 32. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 6986. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 4076 4047. Error on total polarization charges = 0.09876 SCF Done: E(RB3LYP) = -2482.49739521 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100878 -0.000380136 -0.000065365 2 6 0.000266438 0.000317502 0.000149672 3 6 -0.000105877 0.000217892 -0.000007767 4 6 -0.000018010 0.000013902 0.000023197 5 6 -0.000167298 -0.000225641 0.000098868 6 6 0.000306502 -0.000319301 -0.000256475 7 7 0.000188601 0.000051847 0.000206243 8 6 -0.000034265 -0.000060930 0.000098813 9 6 -0.000035368 0.000010781 -0.000029421 10 6 -0.000046937 0.000000991 -0.000007718 11 6 0.000045295 0.000012809 0.000007227 12 6 0.000024430 -0.000018722 -0.000007783 13 6 0.000008184 0.000052575 0.000062575 14 6 0.000053350 -0.000002922 -0.000047651 15 6 -0.000247896 0.000052422 -0.000022837 16 6 -0.000026882 -0.000102565 -0.000007925 17 6 0.000034249 -0.000043949 -0.000013855 18 6 0.000051544 -0.000008905 -0.000038424 19 6 0.000013217 -0.000020695 -0.000000059 20 1 0.000014037 0.000016085 0.000008483 21 1 -0.000031329 0.000003392 0.000050361 22 1 -0.000003362 -0.000018385 0.000029089 23 1 0.000020669 0.000347342 -0.000050436 24 1 -0.000000095 0.000044367 0.000008982 25 1 -0.000000384 0.000031048 0.000010771 26 1 0.000008808 0.000028115 -0.000011675 27 1 -0.000046274 0.000054059 0.000041625 28 6 0.000341726 -0.000538353 -0.000215228 29 7 -0.000410197 0.000609168 0.000216653 30 7 0.000073538 0.000024624 -0.000060654 31 6 0.000019027 -0.000017882 -0.000036274 32 6 0.000059858 -0.000013670 0.000032835 33 6 -0.000000234 -0.000004631 -0.000000904 34 6 -0.000005905 -0.000011750 -0.000000154 35 6 -0.000006589 0.000030035 0.000007975 36 6 -0.000036994 0.000015134 -0.000021162 37 6 -0.000047010 0.000004991 0.000014774 38 6 0.000020494 -0.000047952 0.000041185 39 6 0.000046632 0.000011394 0.000022709 40 6 0.000001840 -0.000000021 -0.000009226 41 6 -0.000012730 0.000017546 0.000000919 42 6 0.000003874 -0.000022110 -0.000008755 43 1 -0.000019178 0.000011383 0.000006816 44 1 -0.000014249 0.000014262 -0.000015648 45 1 0.000006501 0.000021530 -0.000021620 46 1 0.000005297 0.000001203 -0.000004944 47 1 -0.000020780 -0.000006509 -0.000009626 48 1 -0.000018019 -0.000011897 0.000010185 49 1 0.000002396 -0.000013502 0.000021000 50 1 0.000010076 0.000004481 0.000013398 51 6 0.000334057 0.000590536 0.000145676 52 7 -0.000409795 -0.000646747 -0.000164878 53 7 0.000192022 0.000074032 0.000069811 54 6 -0.000158109 -0.000004509 0.000023291 55 6 -0.000062972 0.000078587 -0.000172653 56 6 0.000021561 -0.000006578 -0.000039806 57 6 0.000024083 0.000033692 0.000075568 58 6 -0.000001071 0.000045550 -0.000044921 59 6 0.000086895 -0.000072873 0.000032762 60 6 0.000009891 -0.000026732 -0.000067051 61 6 -0.000069816 0.000004941 -0.000075373 62 6 -0.000084107 -0.000054074 0.000012191 63 6 -0.000016015 -0.000004497 0.000014527 64 6 0.000031887 -0.000002714 -0.000014985 65 6 0.000003825 0.000032959 0.000039401 66 1 -0.000004049 -0.000040861 -0.000007216 67 1 -0.000006738 -0.000029092 -0.000008557 68 1 0.000000322 -0.000030737 0.000010285 69 1 -0.000061301 -0.000028716 -0.000039985 70 1 0.000009524 -0.000013278 -0.000019980 71 1 -0.000013031 -0.000002084 -0.000037913 72 1 0.000031493 0.000006093 -0.000027772 73 1 -0.000033572 -0.000239696 0.000018954 74 7 -0.000108126 -0.000272007 -0.000158862 75 6 -0.000032961 0.000197255 0.000121068 76 6 0.000045173 0.000077712 0.000068296 77 6 -0.000028402 0.000007631 -0.000024841 78 6 0.000034764 -0.000038239 -0.000031845 79 6 -0.000002484 -0.000033079 -0.000026863 80 6 0.000054438 -0.000163156 -0.000135266 81 6 -0.000002720 0.000073477 0.000105150 82 6 0.000062500 0.000118701 -0.000045946 83 6 -0.000052995 0.000160746 0.000159257 84 6 0.000018623 0.000033341 0.000066120 85 6 0.000005834 -0.000025758 0.000031720 86 6 -0.000015235 0.000013440 -0.000064756 87 1 0.000022689 0.000036946 -0.000014519 88 1 0.000013679 -0.000032801 -0.000002169 89 1 -0.000028171 -0.000038829 -0.000018861 90 1 -0.000045847 0.000015281 -0.000012009 91 1 0.000025586 -0.000011162 0.000020881 92 1 0.000018830 0.000043510 0.000010080 93 1 -0.000002764 0.000012979 -0.000005125 94 1 0.000022758 0.000030354 0.000024347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646747 RMS 0.000117075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781974 RMS 0.000078918 Search for a local minimum. Step number 43 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 41 42 43 DE= -9.42D-05 DEPred=-1.04D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 8.4090D-02 2.5737D-01 Trust test= 9.05D-01 RLast= 8.58D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00073 0.00230 0.00548 0.00709 0.00959 Eigenvalues --- 0.01269 0.01411 0.01595 0.01623 0.01677 Eigenvalues --- 0.01699 0.01751 0.01761 0.01769 0.01788 Eigenvalues --- 0.01830 0.01847 0.01875 0.01882 0.01898 Eigenvalues --- 0.01909 0.01921 0.01924 0.01934 0.01938 Eigenvalues --- 0.01940 0.01945 0.01964 0.01978 0.01982 Eigenvalues --- 0.01990 0.02005 0.02037 0.02066 0.02093 Eigenvalues --- 0.02113 0.02120 0.02120 0.02122 0.02123 Eigenvalues --- 0.02129 0.02130 0.02134 0.02138 0.02149 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02171 0.02179 Eigenvalues --- 0.02185 0.02192 0.02193 0.02194 0.02195 Eigenvalues --- 0.02196 0.02198 0.02201 0.02204 0.02205 Eigenvalues --- 0.02206 0.02206 0.02208 0.02209 0.02212 Eigenvalues --- 0.02213 0.02214 0.02217 0.02222 0.02232 Eigenvalues --- 0.02270 0.02354 0.02414 0.02496 0.02637 Eigenvalues --- 0.02952 0.03838 0.04995 0.05034 0.05078 Eigenvalues --- 0.05888 0.06116 0.11290 0.13865 0.14884 Eigenvalues --- 0.15812 0.15874 0.15910 0.15958 0.15960 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16013 0.16025 0.16031 0.16071 0.16235 Eigenvalues --- 0.18025 0.20230 0.21082 0.21971 0.21985 Eigenvalues --- 0.21998 0.22000 0.22001 0.22003 0.22059 Eigenvalues --- 0.22286 0.22565 0.22581 0.22597 0.22610 Eigenvalues --- 0.22640 0.22667 0.22729 0.23294 0.23331 Eigenvalues --- 0.23644 0.24230 0.24273 0.24506 0.24513 Eigenvalues --- 0.24558 0.24591 0.24746 0.24842 0.24937 Eigenvalues --- 0.24955 0.24978 0.24991 0.24999 0.25035 Eigenvalues --- 0.25059 0.25086 0.25151 0.25445 0.25980 Eigenvalues --- 0.26338 0.27837 0.29812 0.30666 0.34945 Eigenvalues --- 0.35367 0.35564 0.35564 0.35571 0.35572 Eigenvalues --- 0.35577 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35586 0.35588 0.35591 Eigenvalues --- 0.35592 0.35603 0.35604 0.35606 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35612 0.35692 Eigenvalues --- 0.35697 0.35705 0.35773 0.35834 0.35882 Eigenvalues --- 0.35981 0.36191 0.36353 0.36358 0.36529 Eigenvalues --- 0.36597 0.36846 0.37538 0.38246 0.38678 Eigenvalues --- 0.39767 0.40028 0.40367 0.40479 0.40639 Eigenvalues --- 0.40890 0.40954 0.41281 0.41951 0.42108 Eigenvalues --- 0.42579 0.42725 0.42785 0.42834 0.42891 Eigenvalues --- 0.42927 0.42953 0.43006 0.43136 0.43299 Eigenvalues --- 0.43592 0.43676 0.43739 0.43821 0.44041 Eigenvalues --- 0.44148 0.44173 0.44489 0.44559 0.44625 Eigenvalues --- 0.44649 0.44705 0.44898 0.45008 0.45254 Eigenvalues --- 0.45453 0.45698 0.46133 0.46287 0.46304 Eigenvalues --- 0.46318 0.46346 0.46386 0.46449 0.46545 Eigenvalues --- 0.46874 0.46982 0.47001 0.47006 0.47035 Eigenvalues --- 0.47049 0.47073 0.47105 0.47210 0.47389 Eigenvalues --- 0.47416 0.47438 0.47477 0.47625 0.47733 Eigenvalues --- 0.48199 0.49335 0.51963 0.58798 1.32495 Eigenvalues --- 1.34638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 RFO step: Lambda=-5.44581329D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33151 0.00000 0.00000 0.00000 0.66849 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00947660 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66625 -0.00001 0.00072 0.00000 0.00072 2.66697 R2 2.66719 -0.00011 0.00005 0.00000 0.00005 2.66724 R3 2.67101 -0.00001 0.00028 0.00000 0.00028 2.67129 R4 2.66127 -0.00017 -0.00009 0.00000 -0.00009 2.66118 R5 2.66625 -0.00024 -0.00061 0.00000 -0.00061 2.66565 R6 2.64025 0.00016 0.00009 0.00000 0.00009 2.64034 R7 2.70304 -0.00009 -0.00014 0.00000 -0.00014 2.70289 R8 2.64025 0.00018 0.00001 0.00000 0.00001 2.64026 R9 2.66638 0.00007 0.00019 0.00000 0.00019 2.66657 R10 2.66078 -0.00020 -0.00016 0.00000 -0.00016 2.66062 R11 2.70296 -0.00009 -0.00016 0.00000 -0.00016 2.70280 R12 2.66640 -0.00042 -0.00067 0.00000 -0.00067 2.66572 R13 2.65957 -0.00014 -0.00010 0.00000 -0.00010 2.65947 R14 2.65458 0.00002 0.00023 0.00000 0.00023 2.65481 R15 2.62984 -0.00009 -0.00011 0.00000 -0.00011 2.62973 R16 2.66772 -0.00010 -0.00031 0.00000 -0.00031 2.66741 R17 2.62669 -0.00007 -0.00007 0.00000 -0.00007 2.62661 R18 2.04516 0.00003 0.00012 0.00000 0.00012 2.04528 R19 2.64851 -0.00003 -0.00003 0.00000 -0.00003 2.64848 R20 2.04786 -0.00002 -0.00002 0.00000 -0.00002 2.04784 R21 2.62338 0.00003 0.00004 0.00000 0.00004 2.62343 R22 2.04747 -0.00002 -0.00003 0.00000 -0.00003 2.04744 R23 2.63862 -0.00003 0.00001 0.00000 0.00001 2.63864 R24 2.04814 -0.00003 -0.00006 0.00000 -0.00006 2.04808 R25 2.73388 0.00011 0.00014 0.00000 0.00014 2.73402 R26 2.66716 -0.00002 0.00007 0.00000 0.00007 2.66723 R27 2.63853 -0.00004 -0.00005 0.00000 -0.00005 2.63847 R28 2.62612 0.00014 0.00029 0.00000 0.00029 2.62641 R29 2.62681 0.00001 0.00001 0.00000 0.00001 2.62681 R30 2.04247 0.00034 0.00057 0.00000 0.00057 2.04304 R31 2.64842 0.00002 0.00003 0.00000 0.00003 2.64845 R32 2.04785 -0.00003 -0.00004 0.00000 -0.00004 2.04781 R33 2.62428 0.00000 -0.00008 0.00000 -0.00008 2.62420 R34 2.04753 -0.00002 -0.00003 0.00000 -0.00003 2.04750 R35 2.04808 -0.00002 -0.00002 0.00000 -0.00002 2.04806 R36 2.17657 -0.00077 -0.00036 0.00000 -0.00036 2.17621 R37 2.64832 -0.00001 -0.00010 0.00000 -0.00010 2.64822 R38 2.64824 0.00004 -0.00006 0.00000 -0.00006 2.64817 R39 2.62873 -0.00007 -0.00005 0.00000 -0.00005 2.62868 R40 2.66965 -0.00006 -0.00008 0.00000 -0.00008 2.66957 R41 2.62725 -0.00004 -0.00005 0.00000 -0.00005 2.62720 R42 2.04605 -0.00001 -0.00001 0.00000 -0.00001 2.04604 R43 2.64949 -0.00004 -0.00002 0.00000 -0.00002 2.64947 R44 2.04793 -0.00003 -0.00003 0.00000 -0.00003 2.04789 R45 2.62445 -0.00003 -0.00002 0.00000 -0.00002 2.62443 R46 2.04748 -0.00002 -0.00003 0.00000 -0.00003 2.04744 R47 2.63897 -0.00003 -0.00002 0.00000 -0.00002 2.63896 R48 2.04817 -0.00002 -0.00003 0.00000 -0.00003 2.04815 R49 2.73600 -0.00002 -0.00002 0.00000 -0.00002 2.73598 R50 2.66947 -0.00005 0.00000 0.00000 0.00000 2.66947 R51 2.63901 -0.00003 -0.00004 0.00000 -0.00004 2.63897 R52 2.62871 -0.00002 -0.00002 0.00000 -0.00002 2.62869 R53 2.62723 -0.00004 -0.00004 0.00000 -0.00004 2.62720 R54 2.04607 -0.00001 0.00002 0.00000 0.00002 2.04609 R55 2.64951 -0.00004 -0.00003 0.00000 -0.00003 2.64949 R56 2.04794 -0.00003 -0.00004 0.00000 -0.00004 2.04790 R57 2.62448 -0.00003 -0.00004 0.00000 -0.00004 2.62445 R58 2.04748 -0.00002 -0.00003 0.00000 -0.00003 2.04744 R59 2.04817 -0.00002 -0.00002 0.00000 -0.00002 2.04815 R60 2.17658 -0.00078 -0.00036 0.00000 -0.00036 2.17622 R61 2.65514 -0.00015 0.00017 0.00000 0.00017 2.65531 R62 2.65975 -0.00014 0.00006 0.00000 0.00006 2.65981 R63 2.62633 -0.00009 0.00003 0.00000 0.00003 2.62636 R64 2.66757 -0.00007 -0.00005 0.00000 -0.00005 2.66753 R65 2.62690 -0.00003 0.00001 0.00000 0.00001 2.62692 R66 2.04222 0.00022 0.00035 0.00000 0.00035 2.04256 R67 2.64821 0.00006 0.00005 0.00000 0.00005 2.64826 R68 2.04786 -0.00003 -0.00003 0.00000 -0.00003 2.04783 R69 2.62412 0.00003 -0.00003 0.00000 -0.00003 2.62410 R70 2.04753 -0.00002 -0.00004 0.00000 -0.00004 2.04749 R71 2.63845 -0.00004 -0.00006 0.00000 -0.00006 2.63839 R72 2.04810 -0.00002 -0.00002 0.00000 -0.00002 2.04808 R73 2.73386 0.00004 0.00004 0.00000 0.00004 2.73391 R74 2.66736 -0.00009 -0.00038 0.00000 -0.00038 2.66697 R75 2.63862 -0.00003 0.00000 0.00000 0.00000 2.63863 R76 2.62977 -0.00010 -0.00012 0.00000 -0.00012 2.62965 R77 2.62676 -0.00005 -0.00008 0.00000 -0.00008 2.62668 R78 2.04533 0.00001 0.00005 0.00000 0.00005 2.04538 R79 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R80 2.04785 -0.00002 -0.00002 0.00000 -0.00002 2.04783 R81 2.62340 0.00003 0.00003 0.00000 0.00003 2.62343 R82 2.04746 -0.00002 -0.00003 0.00000 -0.00003 2.04743 R83 2.04813 -0.00003 -0.00005 0.00000 -0.00005 2.04808 R84 2.65780 -0.00012 0.00004 0.00000 0.00004 2.65784 R85 2.65708 0.00005 0.00048 0.00000 0.00048 2.65756 R86 2.62855 -0.00000 -0.00005 0.00000 -0.00005 2.62850 R87 2.66767 -0.00009 -0.00015 0.00000 -0.00015 2.66752 R88 2.62634 -0.00004 -0.00004 0.00000 -0.00004 2.62629 R89 2.04281 0.00002 -0.00002 0.00000 -0.00002 2.04279 R90 2.64844 -0.00004 -0.00009 0.00000 -0.00009 2.64835 R91 2.04795 -0.00001 -0.00002 0.00000 -0.00002 2.04793 R92 2.62313 -0.00002 -0.00004 0.00000 -0.00004 2.62310 R93 2.04760 -0.00002 -0.00003 0.00000 -0.00003 2.04757 R94 2.63877 -0.00002 -0.00002 0.00000 -0.00002 2.63875 R95 2.04826 -0.00003 -0.00004 0.00000 -0.00004 2.04822 R96 2.73185 -0.00001 -0.00017 0.00000 -0.00017 2.73168 R97 2.66767 0.00004 0.00006 0.00000 0.00006 2.66773 R98 2.63882 0.00002 -0.00002 0.00000 -0.00002 2.63881 R99 2.62822 -0.00005 -0.00001 0.00000 -0.00001 2.62821 R100 2.62636 -0.00004 -0.00006 0.00000 -0.00006 2.62630 R101 2.04281 -0.00004 -0.00012 0.00000 -0.00012 2.04268 R102 2.64856 -0.00006 -0.00014 0.00000 -0.00014 2.64842 R103 2.04796 -0.00001 -0.00002 0.00000 -0.00002 2.04794 R104 2.62330 -0.00009 -0.00016 0.00000 -0.00016 2.62315 R105 2.04759 -0.00002 -0.00003 0.00000 -0.00003 2.04756 R106 2.04825 -0.00003 -0.00004 0.00000 -0.00004 2.04821 A1 2.07985 0.00005 0.00013 0.00000 0.00013 2.07998 A2 2.10231 -0.00025 -0.00017 0.00000 -0.00017 2.10214 A3 2.10102 0.00020 0.00004 0.00000 0.00004 2.10106 A4 2.09033 0.00005 -0.00018 0.00000 -0.00018 2.09015 A5 2.12565 -0.00028 0.00017 0.00000 0.00017 2.12583 A6 2.06683 0.00023 0.00002 0.00000 0.00002 2.06685 A7 2.11658 -0.00009 -0.00014 0.00000 -0.00014 2.11644 A8 2.09340 -0.00001 0.00021 0.00000 0.00021 2.09361 A9 2.07175 0.00010 -0.00014 0.00000 -0.00014 2.07161 A10 2.07139 0.00002 0.00035 0.00000 0.00035 2.07174 A11 2.10615 -0.00001 -0.00019 0.00000 -0.00019 2.10596 A12 2.10565 -0.00001 -0.00016 0.00000 -0.00016 2.10548 A13 2.11601 -0.00005 -0.00009 0.00000 -0.00009 2.11592 A14 2.07195 0.00008 0.00014 0.00000 0.00014 2.07209 A15 2.09375 -0.00003 -0.00008 0.00000 -0.00008 2.09366 A16 2.09095 0.00004 -0.00003 0.00000 -0.00003 2.09092 A17 2.12414 -0.00025 -0.00019 0.00000 -0.00019 2.12395 A18 2.06745 0.00022 0.00027 0.00000 0.00027 2.06772 A19 2.19801 0.00002 -0.00069 0.00000 -0.00069 2.19731 A20 2.19126 -0.00018 0.00050 0.00000 0.00050 2.19176 A21 1.88767 0.00016 0.00030 0.00000 0.00030 1.88797 A22 2.26213 -0.00006 -0.00029 0.00000 -0.00029 2.26184 A23 1.89738 -0.00006 -0.00001 0.00000 -0.00001 1.89737 A24 2.12353 0.00011 0.00029 0.00000 0.00029 2.12383 A25 2.05437 -0.00004 -0.00013 0.00000 -0.00013 2.05424 A26 2.12362 0.00001 0.00001 0.00000 0.00001 2.12363 A27 2.10519 0.00003 0.00012 0.00000 0.00012 2.10532 A28 2.11865 -0.00001 -0.00004 0.00000 -0.00004 2.11862 A29 2.07834 -0.00002 -0.00011 0.00000 -0.00011 2.07823 A30 2.08620 0.00003 0.00015 0.00000 0.00015 2.08634 A31 2.10494 0.00001 0.00006 0.00000 0.00006 2.10499 A32 2.08642 -0.00002 -0.00011 0.00000 -0.00011 2.08632 A33 2.09182 0.00001 0.00005 0.00000 0.00005 2.09188 A34 2.07736 -0.00001 -0.00004 0.00000 -0.00004 2.07731 A35 2.10476 0.00003 0.00014 0.00000 0.00014 2.10490 A36 2.10107 -0.00002 -0.00010 0.00000 -0.00010 2.10097 A37 2.08749 -0.00006 -0.00013 0.00000 -0.00013 2.08736 A38 1.87014 0.00002 0.00002 0.00000 0.00002 1.87016 A39 2.32552 0.00004 0.00012 0.00000 0.00012 2.32564 A40 1.86872 0.00001 0.00017 0.00000 0.00017 1.86889 A41 2.32852 0.00002 -0.00022 0.00000 -0.00022 2.32830 A42 2.08537 -0.00003 0.00007 0.00000 0.00007 2.08544 A43 1.89995 -0.00014 -0.00036 0.00000 -0.00036 1.89959 A44 2.25576 0.00004 0.00028 0.00000 0.00028 2.25605 A45 2.12636 0.00010 0.00005 0.00000 0.00005 2.12642 A46 2.05397 -0.00013 -0.00025 0.00000 -0.00025 2.05371 A47 2.11752 0.00013 0.00067 0.00000 0.00067 2.11819 A48 2.11169 -0.00001 -0.00042 0.00000 -0.00042 2.11128 A49 2.11725 0.00003 0.00020 0.00000 0.00020 2.11745 A50 2.07935 -0.00001 -0.00008 0.00000 -0.00008 2.07928 A51 2.08657 -0.00002 -0.00012 0.00000 -0.00012 2.08645 A52 2.10593 0.00004 -0.00000 0.00000 -0.00000 2.10592 A53 2.08595 0.00000 0.00012 0.00000 0.00012 2.08607 A54 2.09123 -0.00004 -0.00010 0.00000 -0.00010 2.09112 A55 2.07692 -0.00000 -0.00003 0.00000 -0.00003 2.07689 A56 2.10175 -0.00000 -0.00000 0.00000 -0.00000 2.10175 A57 2.10446 0.00001 0.00003 0.00000 0.00003 2.10449 A58 2.19487 0.00002 -0.00054 0.00000 -0.00054 2.19432 A59 2.19272 -0.00002 0.00048 0.00000 0.00048 2.19320 A60 1.89559 -0.00000 0.00007 0.00000 0.00007 1.89566 A61 2.25587 0.00001 -0.00000 0.00000 -0.00000 2.25587 A62 1.89611 0.00000 0.00002 0.00000 0.00002 1.89612 A63 2.13111 -0.00001 -0.00001 0.00000 -0.00001 2.13110 A64 2.05001 0.00002 0.00004 0.00000 0.00004 2.05005 A65 2.12170 -0.00002 -0.00006 0.00000 -0.00006 2.12164 A66 2.11148 -0.00000 0.00002 0.00000 0.00002 2.11149 A67 2.11815 -0.00001 -0.00003 0.00000 -0.00003 2.11812 A68 2.07948 0.00000 -0.00001 0.00000 -0.00001 2.07947 A69 2.08556 0.00001 0.00003 0.00000 0.00003 2.08559 A70 2.10762 -0.00001 -0.00001 0.00000 -0.00001 2.10761 A71 2.08527 0.00000 -0.00000 0.00000 -0.00000 2.08527 A72 2.09029 0.00001 0.00001 0.00000 0.00001 2.09030 A73 2.07715 -0.00000 0.00001 0.00000 0.00001 2.07716 A74 2.10375 0.00000 -0.00003 0.00000 -0.00003 2.10372 A75 2.10229 -0.00000 0.00002 0.00000 0.00002 2.10230 A76 2.08229 0.00001 -0.00000 0.00000 -0.00000 2.08229 A77 1.86847 0.00001 -0.00004 0.00000 -0.00004 1.86842 A78 2.33241 -0.00001 0.00005 0.00000 0.00005 2.33246 A79 1.86830 0.00002 0.00005 0.00000 0.00005 1.86834 A80 2.33267 -0.00003 -0.00008 0.00000 -0.00008 2.33259 A81 2.08220 0.00001 0.00004 0.00000 0.00004 2.08224 A82 1.89632 -0.00003 -0.00009 0.00000 -0.00009 1.89623 A83 2.25557 0.00004 0.00011 0.00000 0.00011 2.25568 A84 2.13122 -0.00001 -0.00002 0.00000 -0.00002 2.13119 A85 2.05004 0.00000 -0.00002 0.00000 -0.00002 2.05002 A86 2.12154 -0.00000 0.00002 0.00000 0.00002 2.12156 A87 2.11160 0.00000 0.00000 0.00000 0.00000 2.11161 A88 2.11805 0.00000 0.00003 0.00000 0.00003 2.11809 A89 2.07950 -0.00000 -0.00001 0.00000 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-0.01234 0.00003 0.00107 0.00000 0.00107 -0.01127 D203 -0.00622 0.00002 0.00072 0.00000 0.00072 -0.00550 D204 3.13864 -0.00001 -0.00021 0.00000 -0.00021 3.13843 D205 3.12347 0.00003 0.00009 0.00000 0.00009 3.12356 D206 -0.01869 0.00005 0.00137 0.00000 0.00137 -0.01733 D207 0.00165 0.00004 0.00155 0.00000 0.00155 0.00320 D208 -3.14051 0.00005 0.00283 0.00000 0.00283 -3.13769 D209 -0.00532 -0.00000 -0.00027 0.00000 -0.00027 -0.00559 D210 3.13667 -0.00000 0.00004 0.00000 0.00004 3.13671 D211 3.13684 -0.00002 -0.00153 0.00000 -0.00153 3.13530 D212 -0.00436 -0.00002 -0.00123 0.00000 -0.00123 -0.00559 D213 0.00325 -0.00002 -0.00077 0.00000 -0.00077 0.00248 D214 -3.13985 0.00001 0.00010 0.00000 0.00010 -3.13975 D215 -3.13875 -0.00002 -0.00108 0.00000 -0.00108 -3.13982 D216 0.00134 0.00001 -0.00021 0.00000 -0.00021 0.00113 D217 0.00266 0.00001 0.00053 0.00000 0.00053 0.00319 D218 3.14098 0.00004 0.00146 0.00000 0.00146 -3.14074 D219 -3.13742 -0.00002 -0.00034 0.00000 -0.00034 -3.13776 D220 0.00090 0.00001 0.00059 0.00000 0.00059 0.00149 D221 0.03763 0.00000 0.00113 0.00000 0.00113 0.03875 D222 3.13854 0.00005 0.00102 0.00000 0.00102 3.13956 D223 -3.10497 0.00012 0.00326 0.00000 0.00326 -3.10171 D224 -0.00406 0.00017 0.00316 0.00000 0.00316 -0.00091 D225 3.14148 -0.00001 0.00053 0.00000 0.00053 -3.14117 D226 0.03702 -0.00005 0.00142 0.00000 0.00142 0.03843 D227 0.00090 -0.00013 -0.00161 0.00000 -0.00161 -0.00071 D228 -3.10356 -0.00016 -0.00073 0.00000 -0.00073 -3.10429 D229 3.11631 0.00008 0.00150 0.00000 0.00150 3.11781 D230 -0.01839 0.00007 0.00297 0.00000 0.00297 -0.01542 D231 0.01985 0.00003 0.00161 0.00000 0.00161 0.02146 D232 -3.11485 0.00002 0.00308 0.00000 0.00308 -3.11177 D233 -3.12314 -0.00008 -0.00193 0.00000 -0.00193 -3.12507 D234 0.00556 -0.00014 -0.00344 0.00000 -0.00344 0.00212 D235 -0.01828 -0.00004 -0.00201 0.00000 -0.00201 -0.02029 D236 3.11042 -0.00010 -0.00352 0.00000 -0.00352 3.10690 D237 -0.00769 0.00000 -0.00005 0.00000 -0.00005 -0.00774 D238 3.13680 0.00000 0.00024 0.00000 0.00024 3.13704 D239 3.12709 0.00001 -0.00151 0.00000 -0.00151 3.12558 D240 -0.01160 0.00001 -0.00121 0.00000 -0.00121 -0.01282 D241 -0.00619 -0.00002 -0.00112 0.00000 -0.00112 -0.00731 D242 3.14076 0.00002 0.00036 0.00000 0.00036 3.14112 D243 3.13249 -0.00002 -0.00141 0.00000 -0.00141 3.13107 D244 -0.00374 0.00002 0.00007 0.00000 0.00007 -0.00367 D245 0.00799 0.00001 0.00072 0.00000 0.00072 0.00871 D246 -3.12919 0.00004 0.00128 0.00000 0.00128 -3.12791 D247 -3.13898 -0.00003 -0.00077 0.00000 -0.00077 -3.13975 D248 0.00702 0.00000 -0.00020 0.00000 -0.00020 0.00682 D249 0.00392 0.00002 0.00081 0.00000 0.00081 0.00473 D250 -3.12077 0.00010 0.00278 0.00000 0.00278 -3.11799 D251 3.14111 -0.00002 0.00025 0.00000 0.00025 3.14136 D252 0.01642 0.00006 0.00222 0.00000 0.00222 0.01864 D253 -0.00493 0.00006 0.00241 0.00000 0.00241 -0.00252 D254 3.12164 0.00007 0.00194 0.00000 0.00194 3.12358 D255 3.12131 -0.00001 0.00062 0.00000 0.00062 3.12193 D256 -0.03531 -0.00000 0.00015 0.00000 0.00015 -0.03516 D257 0.00250 0.00004 -0.00050 0.00000 -0.00050 0.00200 D258 3.11057 0.00007 -0.00128 0.00000 -0.00128 3.10929 D259 -3.12647 0.00003 -0.00010 0.00000 -0.00010 -3.12657 D260 -0.01840 0.00006 -0.00088 0.00000 -0.00088 -0.01928 D261 -3.12113 -0.00004 0.00082 0.00000 0.00082 -3.12031 D262 0.01561 -0.00002 0.00103 0.00000 0.00103 0.01663 D263 0.00393 -0.00002 0.00030 0.00000 0.00030 0.00423 D264 3.14066 -0.00000 0.00051 0.00000 0.00051 3.14117 D265 3.12029 -0.00002 -0.00023 0.00000 -0.00023 3.12007 D266 -0.01540 0.00001 0.00209 0.00000 0.00209 -0.01331 D267 0.01989 -0.00006 0.00075 0.00000 0.00075 0.02064 D268 -3.11580 -0.00003 0.00306 0.00000 0.00306 -3.11274 D269 -0.00753 0.00001 -0.00006 0.00000 -0.00006 -0.00759 D270 3.13628 0.00004 0.00075 0.00000 0.00075 3.13703 D271 3.12822 -0.00002 -0.00235 0.00000 -0.00235 3.12587 D272 -0.01115 0.00001 -0.00153 0.00000 -0.00153 -0.01268 D273 -0.00648 0.00003 -0.00051 0.00000 -0.00051 -0.00698 D274 3.14098 0.00002 0.00023 0.00000 0.00023 3.14122 D275 3.13289 -0.00000 -0.00133 0.00000 -0.00133 3.13156 D276 -0.00284 -0.00001 -0.00058 0.00000 -0.00058 -0.00342 D277 0.00818 -0.00002 0.00038 0.00000 0.00038 0.00856 D278 -3.12854 -0.00004 0.00017 0.00000 0.00017 -3.12837 D279 -3.13929 -0.00001 -0.00037 0.00000 -0.00037 -3.13966 D280 0.00717 -0.00003 -0.00058 0.00000 -0.00058 0.00659 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044136 0.001800 NO RMS Displacement 0.009475 0.001200 NO Predicted change in Energy=-1.020076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662191 -0.002497 -0.004416 2 6 0 -0.048593 1.198875 -0.212408 3 6 0 -1.456531 1.182761 -0.236537 4 6 0 -2.172281 0.005336 -0.005105 5 6 0 -1.463541 -1.175257 0.231456 6 6 0 -0.055954 -1.198515 0.210011 7 7 0 0.600115 -2.423999 0.450146 8 6 0 0.544335 -3.564802 -0.372070 9 6 0 -0.054104 -3.732264 -1.617207 10 6 0 0.060885 -4.975850 -2.227303 11 6 0 0.760103 -6.026265 -1.617409 12 6 0 1.357716 -5.851142 -0.376663 13 6 0 1.249366 -4.612457 0.258624 14 6 0 1.723815 -4.104232 1.527395 15 6 0 1.296106 -2.762531 1.622594 16 6 0 1.522271 -2.000109 2.762422 17 6 0 2.225090 -2.591611 3.805691 18 6 0 2.682033 -3.913689 3.719000 19 6 0 2.429759 -4.677342 2.586931 20 1 0 2.766246 -5.705969 2.529509 21 1 0 3.227567 -4.345590 4.549545 22 1 0 2.418832 -2.017087 4.703852 23 1 0 1.163545 -0.983144 2.839469 24 1 0 1.898908 -6.663313 0.094622 25 1 0 0.832841 -6.982858 -2.120916 26 1 0 -0.400501 -5.132182 -3.195307 27 1 0 -0.591887 -2.927852 -2.102098 28 6 0 -2.192315 -2.358104 0.571175 29 7 0 -2.787730 -3.298401 0.866989 30 7 0 -3.583358 0.008293 -0.009546 31 6 0 -4.404096 0.420964 1.048729 32 6 0 -4.046559 0.893660 2.307184 33 6 0 -5.073950 1.228758 3.181820 34 6 0 -6.419723 1.091986 2.813176 35 6 0 -6.766765 0.612294 1.556917 36 6 0 -5.753520 0.269761 0.659056 37 6 0 -5.749541 -0.254369 -0.690555 38 6 0 -4.397860 -0.405389 -1.072205 39 6 0 -4.032685 -0.879654 -2.327882 40 6 0 -5.054773 -1.215963 -3.208243 41 6 0 -6.402744 -1.078920 -2.847779 42 6 0 -6.757359 -0.598008 -1.594092 43 1 0 -7.800547 -0.489442 -1.320838 44 1 0 -7.174731 -1.349958 -3.558034 45 1 0 -4.801213 -1.590053 -4.193216 46 1 0 -2.993665 -0.983992 -2.614031 47 1 0 -7.808280 0.503535 1.277430 48 1 0 -7.195987 1.362004 3.519145 49 1 0 -4.826323 1.601516 4.168803 50 1 0 -3.009346 0.997469 2.599912 51 6 0 -2.178665 2.370308 -0.574235 52 7 0 -2.768699 3.314388 -0.868795 53 7 0 0.612703 2.424996 -0.434011 54 6 0 1.318191 2.782776 -1.595331 55 6 0 1.555470 2.040068 -2.745835 56 6 0 2.266482 2.649589 -3.773131 57 6 0 2.721068 3.970445 -3.660832 58 6 0 2.458153 4.714711 -2.518384 59 6 0 1.743837 4.123252 -1.474719 60 6 0 1.258721 4.610771 -0.201930 61 6 0 0.549729 3.552656 0.405932 62 6 0 -0.058037 3.699011 1.649162 63 6 0 0.051243 4.932515 2.280483 64 6 0 0.753777 5.993410 1.693041 65 6 0 1.360966 5.839068 0.454186 66 1 0 1.904901 6.659284 0.000316 67 1 0 0.821501 6.941782 2.212538 68 1 0 -0.417502 5.072579 3.247431 69 1 0 -0.598775 2.886459 2.117014 70 1 0 2.792809 5.742619 -2.440756 71 1 0 3.273147 4.416668 -4.479385 72 1 0 2.468529 2.089984 -4.678859 73 1 0 1.199749 1.024080 -2.843436 74 7 0 2.075730 -0.009276 -0.014087 75 6 0 2.889826 -0.641089 -0.971281 76 6 0 2.530549 -1.346077 -2.115233 77 6 0 3.549498 -1.851481 -2.913848 78 6 0 4.898197 -1.653178 -2.588668 79 6 0 5.251522 -0.933416 -1.455584 80 6 0 4.243349 -0.418412 -0.638153 81 6 0 4.258884 0.376657 0.569002 82 6 0 2.914198 0.613621 0.927567 83 6 0 2.584218 1.324612 2.076437 84 6 0 3.623421 1.820630 2.854580 85 6 0 4.963616 1.607442 2.504453 86 6 0 5.287906 0.882185 1.366171 87 1 0 6.323901 0.706076 1.100725 88 1 0 5.750720 2.007796 3.132312 89 1 0 3.387919 2.381156 3.751689 90 1 0 1.555516 1.484821 2.367194 91 1 0 6.294184 -0.768515 -1.209751 92 1 0 5.669050 -2.060595 -3.231959 93 1 0 3.291278 -2.407517 -3.807485 94 1 0 1.494945 -1.494738 -2.387223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532099 0.0437369 0.0332217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2403000194 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2222003047 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000281 0.000126 -0.000235 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162023403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 5320 602. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 9.79D-15 for 2772 2771. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49740435 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077646 -0.000084506 0.000011214 2 6 0.000147398 0.000080937 0.000053434 3 6 -0.000074184 0.000083645 0.000018744 4 6 0.000011757 -0.000010267 0.000017534 5 6 -0.000098650 -0.000098098 0.000027735 6 6 0.000139707 -0.000155489 -0.000071837 7 7 0.000012503 0.000060561 0.000129010 8 6 0.000039171 -0.000025124 -0.000004059 9 6 -0.000021450 0.000001473 -0.000009453 10 6 -0.000003350 0.000004900 -0.000006991 11 6 0.000014723 0.000004203 0.000004326 12 6 -0.000002131 0.000006260 0.000008363 13 6 0.000004728 -0.000003326 0.000017657 14 6 0.000022915 0.000006364 -0.000015822 15 6 -0.000057531 0.000014504 -0.000049231 16 6 0.000006005 -0.000026259 0.000024022 17 6 -0.000010865 -0.000040727 -0.000016088 18 6 0.000017449 0.000018396 -0.000017128 19 6 -0.000001507 -0.000015692 0.000014105 20 1 0.000008412 0.000008840 0.000009085 21 1 -0.000004001 0.000002660 0.000018663 22 1 0.000001865 -0.000007182 0.000012371 23 1 -0.000001997 0.000112537 -0.000040682 24 1 0.000009963 0.000012809 0.000006307 25 1 -0.000001974 0.000014954 0.000005562 26 1 -0.000004476 0.000011798 -0.000001747 27 1 -0.000020032 0.000006410 0.000009989 28 6 0.000139094 -0.000211133 -0.000088946 29 7 -0.000162083 0.000250622 0.000085061 30 7 0.000042135 0.000012583 -0.000035590 31 6 0.000022185 -0.000010791 -0.000016004 32 6 0.000014372 -0.000001688 0.000021395 33 6 0.000003439 -0.000004059 -0.000001743 34 6 -0.000004372 -0.000005383 -0.000000784 35 6 -0.000001121 0.000005972 -0.000000252 36 6 -0.000017456 0.000018837 -0.000002878 37 6 -0.000020709 -0.000011937 -0.000001409 38 6 0.000010877 -0.000012506 0.000022532 39 6 0.000012458 0.000001862 0.000007344 40 6 0.000002463 0.000003224 0.000000542 41 6 -0.000004965 0.000007737 0.000000364 42 6 0.000001634 -0.000001361 0.000003396 43 1 -0.000009717 0.000003680 0.000002868 44 1 -0.000007906 0.000008620 -0.000006004 45 1 0.000002373 0.000009841 -0.000010008 46 1 0.000006446 0.000004127 -0.000001826 47 1 -0.000010791 -0.000002426 -0.000003390 48 1 -0.000008717 -0.000006410 0.000004890 49 1 0.000001855 -0.000006866 0.000010078 50 1 0.000005143 0.000001455 0.000002829 51 6 0.000117152 0.000247306 0.000056865 52 7 -0.000162934 -0.000260519 -0.000078089 53 7 0.000029068 0.000063537 -0.000016345 54 6 -0.000016882 0.000008650 0.000017804 55 6 -0.000020712 0.000025658 -0.000041330 56 6 -0.000008500 0.000014491 0.000000296 57 6 0.000018580 -0.000012861 0.000022994 58 6 -0.000004302 0.000010513 -0.000026538 59 6 0.000025957 0.000005215 -0.000001612 60 6 -0.000003129 0.000010174 -0.000005211 61 6 -0.000001610 -0.000030362 -0.000011923 62 6 -0.000035155 -0.000020919 -0.000003081 63 6 -0.000000494 0.000001071 0.000005973 64 6 0.000016209 -0.000001562 -0.000009467 65 6 -0.000006880 -0.000004792 0.000003762 66 1 0.000007433 -0.000011205 -0.000007321 67 1 -0.000006881 -0.000014221 -0.000005312 68 1 -0.000007244 -0.000010496 0.000001073 69 1 -0.000016891 -0.000003485 -0.000003512 70 1 0.000005229 -0.000008499 -0.000004669 71 1 -0.000003451 -0.000002015 -0.000016987 72 1 0.000005767 0.000009084 -0.000011083 73 1 -0.000008240 -0.000107775 -0.000036220 74 7 0.000011877 -0.000061400 -0.000126117 75 6 -0.000020920 0.000047470 0.000046391 76 6 0.000016038 0.000024206 0.000033277 77 6 -0.000022716 0.000002349 -0.000012470 78 6 0.000020554 -0.000006776 -0.000005134 79 6 0.000008252 -0.000026279 -0.000002374 80 6 0.000013542 -0.000029074 -0.000019777 81 6 0.000005767 -0.000000011 0.000011352 82 6 0.000006364 0.000022298 -0.000012483 83 6 -0.000014587 0.000045498 0.000074001 84 6 -0.000012964 0.000010521 0.000025660 85 6 0.000008490 -0.000009329 0.000006184 86 6 -0.000025311 0.000018194 -0.000019435 87 1 0.000015059 0.000003708 -0.000005472 88 1 0.000008166 -0.000011156 0.000001447 89 1 -0.000006144 -0.000018474 -0.000007322 90 1 -0.000027430 0.000000311 0.000009542 91 1 0.000015100 0.000002872 0.000007422 92 1 0.000009439 0.000011530 -0.000000219 93 1 -0.000001825 0.000009638 -0.000000247 94 1 -0.000002276 0.000018332 0.000018165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260519 RMS 0.000046405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316971 RMS 0.000032111 Search for a local minimum. Step number 44 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 41 42 43 44 DE= -9.14D-06 DEPred=-1.02D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4142D-01 8.2721D-02 Trust test= 8.96D-01 RLast= 2.76D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00000 0.00111 0.00367 0.00487 0.00792 Eigenvalues --- 0.01078 0.01242 0.01505 0.01612 0.01640 Eigenvalues --- 0.01688 0.01727 0.01760 0.01762 0.01777 Eigenvalues --- 0.01795 0.01832 0.01873 0.01884 0.01890 Eigenvalues --- 0.01906 0.01914 0.01915 0.01925 0.01934 Eigenvalues --- 0.01939 0.01946 0.01960 0.01969 0.01973 Eigenvalues --- 0.01980 0.01993 0.02012 0.02065 0.02088 Eigenvalues --- 0.02096 0.02106 0.02117 0.02122 0.02124 Eigenvalues --- 0.02126 0.02127 0.02130 0.02137 0.02151 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02160 0.02160 Eigenvalues --- 0.02161 0.02163 0.02164 0.02170 0.02171 Eigenvalues --- 0.02177 0.02187 0.02190 0.02194 0.02194 Eigenvalues --- 0.02196 0.02197 0.02198 0.02201 0.02201 Eigenvalues --- 0.02205 0.02206 0.02208 0.02209 0.02210 Eigenvalues --- 0.02212 0.02213 0.02216 0.02217 0.02219 Eigenvalues --- 0.02248 0.02288 0.02373 0.02474 0.02601 Eigenvalues --- 0.02728 0.03540 0.04994 0.05017 0.05102 Eigenvalues --- 0.05978 0.06111 0.10152 0.12551 0.14574 Eigenvalues --- 0.15621 0.15736 0.15898 0.15920 0.15960 Eigenvalues --- 0.15990 0.15995 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16008 0.16018 0.16021 0.16052 0.16167 Eigenvalues --- 0.17061 0.19955 0.21184 0.21776 0.21975 Eigenvalues --- 0.21988 0.21999 0.22000 0.22000 0.22036 Eigenvalues --- 0.22157 0.22363 0.22566 0.22576 0.22599 Eigenvalues --- 0.22607 0.22644 0.22731 0.22791 0.23520 Eigenvalues --- 0.23580 0.23869 0.24206 0.24501 0.24505 Eigenvalues --- 0.24534 0.24562 0.24730 0.24826 0.24907 Eigenvalues --- 0.24945 0.24976 0.24982 0.24996 0.25004 Eigenvalues --- 0.25027 0.25114 0.25153 0.25460 0.25784 Eigenvalues --- 0.26170 0.27923 0.29566 0.31492 0.33924 Eigenvalues --- 0.35264 0.35564 0.35564 0.35571 0.35572 Eigenvalues --- 0.35579 0.35580 0.35581 0.35582 0.35583 Eigenvalues --- 0.35583 0.35584 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35603 0.35604 0.35606 0.35608 Eigenvalues --- 0.35610 0.35610 0.35610 0.35614 0.35685 Eigenvalues --- 0.35691 0.35711 0.35769 0.35794 0.35863 Eigenvalues --- 0.35982 0.36103 0.36317 0.36387 0.36541 Eigenvalues --- 0.36607 0.36710 0.37230 0.38169 0.39010 Eigenvalues --- 0.39784 0.40029 0.40154 0.40400 0.40623 Eigenvalues --- 0.40860 0.40895 0.41266 0.41753 0.42086 Eigenvalues --- 0.42451 0.42575 0.42739 0.42794 0.42818 Eigenvalues --- 0.42836 0.42902 0.43015 0.43195 0.43236 Eigenvalues --- 0.43395 0.43553 0.43718 0.43752 0.43794 Eigenvalues --- 0.43967 0.44123 0.44369 0.44432 0.44594 Eigenvalues --- 0.44626 0.44652 0.44753 0.44939 0.45059 Eigenvalues --- 0.45695 0.45795 0.45961 0.46096 0.46294 Eigenvalues --- 0.46304 0.46318 0.46371 0.46378 0.46604 Eigenvalues --- 0.46793 0.46905 0.46977 0.47002 0.47013 Eigenvalues --- 0.47039 0.47045 0.47086 0.47104 0.47380 Eigenvalues --- 0.47418 0.47433 0.47462 0.47493 0.47849 Eigenvalues --- 0.48094 0.48369 0.49866 0.58987 1.33025 Eigenvalues --- 1.34642 Eigenvalue 1 is 1.38D-06 Eigenvector: D8 D4 D6 D2 D3 1 0.29987 -0.29171 0.27708 -0.26881 -0.21694 D7 D1 D5 D36 D258 1 0.20658 -0.19404 0.18379 -0.16476 0.12764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 RFO step: Lambda=-1.14272324D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.57502 -1.74087 -0.17344 0.20709 0.13219 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01434678 RMS(Int)= 0.00002591 Iteration 2 RMS(Cart)= 0.00007062 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00000 0.00106 -0.00091 0.00014 2.66711 R2 2.66724 -0.00000 -0.00052 0.00070 0.00018 2.66742 R3 2.67129 -0.00000 0.00134 -0.00117 0.00017 2.67147 R4 2.66118 -0.00010 0.00006 0.00000 0.00006 2.66124 R5 2.66565 -0.00008 -0.00069 -0.00010 -0.00079 2.66486 R6 2.64034 0.00007 0.00000 -0.00001 -0.00001 2.64033 R7 2.70289 -0.00004 -0.00006 0.00001 -0.00005 2.70284 R8 2.64026 0.00007 -0.00015 0.00027 0.00012 2.64038 R9 2.66657 0.00004 0.00019 -0.00040 -0.00021 2.66635 R10 2.66062 -0.00009 0.00013 0.00006 0.00019 2.66082 R11 2.70280 -0.00004 -0.00006 0.00000 -0.00006 2.70274 R12 2.66572 -0.00017 -0.00051 0.00041 -0.00010 2.66562 R13 2.65947 -0.00006 0.00028 -0.00051 -0.00023 2.65924 R14 2.65481 0.00004 -0.00056 0.00092 0.00037 2.65518 R15 2.62973 -0.00004 -0.00027 0.00041 0.00014 2.62987 R16 2.66741 -0.00003 -0.00038 0.00003 -0.00036 2.66705 R17 2.62661 -0.00003 -0.00001 0.00000 -0.00001 2.62661 R18 2.04528 -0.00000 0.00009 0.00012 0.00021 2.04549 R19 2.64848 -0.00002 -0.00004 0.00006 0.00002 2.64850 R20 2.04784 -0.00001 -0.00004 0.00006 0.00002 2.04786 R21 2.62343 0.00000 0.00005 0.00002 0.00007 2.62349 R22 2.04744 -0.00001 -0.00005 0.00006 0.00001 2.04744 R23 2.63864 -0.00001 0.00006 0.00010 0.00016 2.63880 R24 2.04808 -0.00002 -0.00009 0.00008 -0.00001 2.04807 R25 2.73402 0.00003 0.00014 -0.00014 -0.00000 2.73402 R26 2.66723 -0.00000 -0.00016 0.00054 0.00037 2.66761 R27 2.63847 -0.00002 0.00001 -0.00005 -0.00004 2.63844 R28 2.62641 0.00006 -0.00008 0.00048 0.00040 2.62681 R29 2.62681 0.00002 -0.00027 0.00038 0.00011 2.62692 R30 2.04304 0.00011 0.00015 0.00039 0.00055 2.04359 R31 2.64845 -0.00002 0.00019 -0.00014 0.00005 2.64850 R32 2.04781 -0.00001 -0.00008 0.00011 0.00003 2.04784 R33 2.62420 0.00000 -0.00010 -0.00008 -0.00019 2.62401 R34 2.04750 -0.00001 -0.00005 0.00003 -0.00002 2.04748 R35 2.04806 -0.00001 -0.00005 0.00008 0.00003 2.04809 R36 2.17621 -0.00031 -0.00055 0.00070 0.00015 2.17636 R37 2.64822 -0.00001 -0.00026 0.00037 0.00011 2.64833 R38 2.64817 0.00001 -0.00025 0.00034 0.00009 2.64826 R39 2.62868 -0.00003 -0.00006 0.00014 0.00009 2.62876 R40 2.66957 -0.00002 -0.00013 -0.00004 -0.00016 2.66940 R41 2.62720 -0.00001 -0.00010 0.00008 -0.00003 2.62718 R42 2.04604 -0.00001 -0.00001 0.00002 0.00001 2.04605 R43 2.64947 -0.00002 -0.00001 0.00007 0.00006 2.64953 R44 2.04789 -0.00001 -0.00006 0.00006 0.00000 2.04790 R45 2.62443 -0.00002 -0.00003 0.00005 0.00002 2.62445 R46 2.04744 -0.00001 -0.00005 0.00005 0.00000 2.04744 R47 2.63896 -0.00001 0.00000 0.00006 0.00007 2.63903 R48 2.04815 -0.00001 -0.00005 0.00006 0.00001 2.04816 R49 2.73598 -0.00001 0.00001 0.00003 0.00004 2.73602 R50 2.66947 -0.00003 0.00009 -0.00007 0.00002 2.66949 R51 2.63897 -0.00001 -0.00009 0.00008 -0.00000 2.63897 R52 2.62869 -0.00001 -0.00006 0.00011 0.00005 2.62874 R53 2.62720 -0.00002 -0.00004 0.00006 0.00002 2.62721 R54 2.04609 -0.00001 0.00001 0.00006 0.00007 2.04616 R55 2.64949 -0.00002 -0.00004 0.00008 0.00004 2.64953 R56 2.04790 -0.00001 -0.00007 0.00007 -0.00000 2.04789 R57 2.62445 -0.00001 -0.00005 0.00004 -0.00001 2.62444 R58 2.04744 -0.00001 -0.00005 0.00005 0.00000 2.04745 R59 2.04815 -0.00001 -0.00004 0.00005 0.00000 2.04815 R60 2.17622 -0.00032 -0.00055 0.00072 0.00017 2.17638 R61 2.65531 -0.00010 0.00012 -0.00027 -0.00014 2.65517 R62 2.65981 -0.00008 0.00078 -0.00088 -0.00009 2.65972 R63 2.62636 -0.00004 -0.00004 -0.00029 -0.00033 2.62603 R64 2.66753 -0.00003 -0.00029 0.00028 -0.00002 2.66751 R65 2.62692 -0.00000 -0.00020 0.00045 0.00025 2.62717 R66 2.04256 0.00010 0.00008 0.00025 0.00033 2.04289 R67 2.64826 0.00001 0.00013 0.00003 0.00017 2.64843 R68 2.04783 -0.00001 -0.00005 0.00010 0.00004 2.04787 R69 2.62410 0.00003 -0.00014 0.00016 0.00002 2.62412 R70 2.04749 -0.00001 -0.00007 0.00003 -0.00003 2.04745 R71 2.63839 -0.00002 -0.00002 -0.00005 -0.00007 2.63832 R72 2.04808 -0.00001 -0.00005 0.00008 0.00003 2.04811 R73 2.73391 0.00002 -0.00006 0.00029 0.00022 2.73413 R74 2.66697 -0.00001 -0.00066 0.00022 -0.00045 2.66653 R75 2.63863 -0.00002 0.00005 0.00009 0.00015 2.63877 R76 2.62965 -0.00004 -0.00017 0.00020 0.00003 2.62968 R77 2.62668 -0.00002 -0.00010 -0.00000 -0.00010 2.62658 R78 2.04538 -0.00001 -0.00007 0.00022 0.00015 2.04553 R79 2.64841 -0.00001 0.00004 0.00010 0.00013 2.64854 R80 2.04783 -0.00001 -0.00005 0.00005 0.00000 2.04783 R81 2.62343 0.00001 -0.00003 0.00007 0.00003 2.62346 R82 2.04743 -0.00001 -0.00005 0.00006 0.00001 2.04744 R83 2.04808 -0.00001 -0.00009 0.00007 -0.00002 2.04806 R84 2.65784 -0.00000 -0.00005 -0.00017 -0.00022 2.65762 R85 2.65756 0.00001 0.00103 -0.00030 0.00073 2.65829 R86 2.62850 0.00001 -0.00016 -0.00010 -0.00026 2.62823 R87 2.66752 -0.00004 -0.00012 0.00006 -0.00005 2.66746 R88 2.62629 -0.00001 -0.00010 0.00014 0.00004 2.62633 R89 2.04279 -0.00000 -0.00009 0.00010 0.00000 2.04279 R90 2.64835 -0.00004 -0.00015 0.00024 0.00010 2.64845 R91 2.04793 -0.00001 -0.00002 0.00001 -0.00001 2.04792 R92 2.62310 -0.00002 -0.00008 0.00017 0.00009 2.62318 R93 2.04757 -0.00001 -0.00006 0.00005 -0.00001 2.04756 R94 2.63875 -0.00001 -0.00004 -0.00001 -0.00005 2.63870 R95 2.04822 -0.00002 -0.00011 0.00011 0.00001 2.04822 R96 2.73168 -0.00001 -0.00051 0.00034 -0.00017 2.73152 R97 2.66773 0.00002 0.00005 -0.00018 -0.00013 2.66760 R98 2.63881 0.00001 0.00000 -0.00010 -0.00009 2.63871 R99 2.62821 -0.00005 0.00016 0.00005 0.00020 2.62842 R100 2.62630 -0.00001 -0.00014 0.00002 -0.00012 2.62618 R101 2.04268 -0.00003 -0.00021 0.00037 0.00016 2.04284 R102 2.64842 -0.00003 -0.00015 0.00018 0.00002 2.64845 R103 2.04794 -0.00000 -0.00005 0.00002 -0.00002 2.04792 R104 2.62315 -0.00003 -0.00032 0.00023 -0.00009 2.62306 R105 2.04756 -0.00001 -0.00005 0.00005 -0.00000 2.04756 R106 2.04821 -0.00002 -0.00007 0.00010 0.00003 2.04824 A1 2.07998 -0.00001 0.00035 -0.00009 0.00025 2.08023 A2 2.10214 -0.00003 -0.00030 -0.00010 -0.00040 2.10175 A3 2.10106 0.00004 -0.00004 0.00018 0.00014 2.10120 A4 2.09015 0.00003 -0.00042 0.00037 -0.00003 2.09012 A5 2.12583 -0.00007 0.00125 -0.00080 0.00048 2.12631 A6 2.06685 0.00004 -0.00095 0.00044 -0.00048 2.06637 A7 2.11644 -0.00002 -0.00004 -0.00007 -0.00011 2.11633 A8 2.09361 -0.00003 -0.00042 0.00088 0.00048 2.09408 A9 2.07161 0.00005 0.00046 -0.00096 -0.00049 2.07112 A10 2.07174 -0.00001 0.00018 -0.00003 0.00015 2.07189 A11 2.10596 0.00002 -0.00000 -0.00041 -0.00042 2.10554 A12 2.10548 -0.00000 -0.00018 0.00045 0.00027 2.10575 A13 2.11592 -0.00001 0.00013 -0.00005 0.00009 2.11601 A14 2.07209 0.00001 0.00056 -0.00074 -0.00019 2.07190 A15 2.09366 0.00000 -0.00076 0.00076 -0.00000 2.09366 A16 2.09092 0.00002 -0.00025 -0.00008 -0.00033 2.09059 A17 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D130 3.13367 -0.00000 0.00026 -0.00084 -0.00058 3.13309 D131 -3.14139 0.00000 0.00047 -0.00026 0.00021 -3.14118 D132 -0.00612 0.00000 0.00066 -0.00128 -0.00062 -0.00674 D133 0.00185 0.00000 0.00040 0.00146 0.00186 0.00371 D134 -3.13499 0.00001 0.00063 0.00250 0.00312 -3.13186 D135 -3.13398 0.00000 0.00022 0.00240 0.00262 -3.13136 D136 0.01237 0.00001 0.00045 0.00343 0.00388 0.01625 D137 -0.00189 -0.00000 -0.00009 -0.00122 -0.00131 -0.00320 D138 -3.13041 0.00000 -0.00037 0.00113 0.00075 -3.12966 D139 3.13576 -0.00000 -0.00027 -0.00208 -0.00236 3.13340 D140 0.00723 0.00000 -0.00056 0.00027 -0.00030 0.00694 D141 3.13508 -0.00001 -0.00039 -0.00083 -0.00122 3.13386 D142 -0.00503 -0.00000 0.00009 -0.00116 -0.00107 -0.00609 D143 -0.00129 -0.00000 -0.00014 0.00030 0.00016 -0.00113 D144 -3.14140 0.00000 0.00034 -0.00002 0.00032 -3.14109 D145 -3.13386 0.00001 0.00051 0.00229 0.00280 -3.13106 D146 0.00683 0.00000 0.00021 0.00168 0.00189 0.00871 D147 -0.00825 0.00000 0.00086 -0.00058 0.00028 -0.00798 D148 3.13243 -0.00000 0.00055 -0.00119 -0.00064 3.13179 D149 0.00359 -0.00000 -0.00047 0.00034 -0.00013 0.00346 D150 -3.13964 -0.00000 -0.00052 0.00006 -0.00046 -3.14010 D151 -3.13710 0.00000 -0.00017 0.00095 0.00078 -3.13632 D152 0.00285 0.00000 -0.00022 0.00067 0.00045 0.00330 D153 0.00209 -0.00000 -0.00022 0.00022 0.00000 0.00209 D154 3.14133 -0.00000 -0.00033 0.00013 -0.00020 3.14112 D155 -3.13786 0.00000 -0.00016 0.00050 0.00033 -3.13753 D156 0.00138 0.00000 -0.00028 0.00040 0.00012 0.00150 D157 -0.00321 0.00000 0.00052 -0.00054 -0.00002 -0.00323 D158 3.13689 -0.00000 0.00004 -0.00022 -0.00017 3.13672 D159 3.14074 0.00000 0.00064 -0.00045 0.00019 3.14093 D160 -0.00234 -0.00000 0.00016 -0.00012 0.00003 -0.00231 D161 -0.02917 -0.00004 -0.00112 -0.00080 -0.00192 -0.03109 D162 3.06143 -0.00002 -0.00034 -0.00028 -0.00061 3.06082 D163 -3.05566 -0.00006 -0.00308 -0.00183 -0.00491 -3.06058 D164 0.03494 -0.00005 -0.00229 -0.00131 -0.00361 0.03133 D165 -3.06468 0.00003 0.00012 -0.00053 -0.00041 -3.06509 D166 0.09599 0.00003 0.00137 0.00003 0.00141 0.09740 D167 -0.03769 0.00004 0.00220 0.00059 0.00280 -0.03489 D168 3.12298 0.00004 0.00346 0.00116 0.00462 3.12760 D169 3.11668 -0.00001 -0.00048 -0.00018 -0.00066 3.11602 D170 -0.02297 -0.00003 -0.00291 0.00005 -0.00287 -0.02584 D171 0.03187 -0.00002 -0.00137 -0.00073 -0.00210 0.02977 D172 -3.10778 -0.00004 -0.00380 -0.00051 -0.00431 -3.11209 D173 -3.12935 0.00002 0.00104 0.00005 0.00109 -3.12826 D174 -0.01878 0.00003 0.00148 0.00150 0.00298 -0.01580 D175 -0.03415 0.00002 0.00179 0.00050 0.00229 -0.03186 D176 3.07641 0.00004 0.00223 0.00195 0.00419 3.08060 D177 -0.00848 0.00001 -0.00010 0.00055 0.00046 -0.00802 D178 3.13670 0.00000 -0.00063 0.00068 0.00005 3.13675 D179 3.13118 0.00002 0.00234 0.00033 0.00266 3.13384 D180 -0.00683 0.00002 0.00180 0.00045 0.00225 -0.00458 D181 -0.01276 0.00001 0.00114 -0.00014 0.00100 -0.01177 D182 3.14098 -0.00001 -0.00048 0.00030 -0.00018 3.14080 D183 3.12523 0.00002 0.00167 -0.00027 0.00140 3.12664 D184 -0.00421 -0.00000 0.00006 0.00017 0.00023 -0.00398 D185 0.01075 -0.00001 -0.00071 -0.00010 -0.00081 0.00994 D186 -3.11987 -0.00002 -0.00108 -0.00034 -0.00142 -3.12129 D187 3.14016 0.00001 0.00091 -0.00055 0.00037 3.14053 D188 0.00954 0.00000 0.00054 -0.00078 -0.00025 0.00930 D189 0.01199 -0.00001 -0.00071 -0.00008 -0.00079 0.01120 D190 -3.08882 -0.00003 -0.00132 -0.00199 -0.00332 -3.09213 D191 -3.14056 0.00000 -0.00033 0.00016 -0.00017 -3.14073 D192 0.04182 -0.00002 -0.00094 -0.00175 -0.00270 0.03912 D193 -0.00432 -0.00001 -0.00014 -0.00110 -0.00124 -0.00556 D194 -3.13854 -0.00002 -0.00176 -0.00184 -0.00360 3.14105 D195 3.10014 0.00001 0.00043 0.00064 0.00107 3.10121 D196 -0.03408 -0.00000 -0.00119 -0.00010 -0.00129 -0.03537 D197 0.02579 -0.00002 -0.00126 0.00031 -0.00095 0.02484 D198 -3.13308 -0.00002 -0.00241 -0.00021 -0.00262 -3.13570 D199 -3.12198 -0.00001 0.00008 0.00094 0.00102 -3.12096 D200 0.00233 -0.00001 -0.00106 0.00041 -0.00064 0.00169 D201 3.12798 0.00002 0.00199 0.00119 0.00318 3.13116 D202 -0.01127 0.00001 0.00178 0.00114 0.00292 -0.00835 D203 -0.00550 0.00001 0.00022 0.00037 0.00059 -0.00491 D204 3.13843 -0.00000 0.00001 0.00032 0.00033 3.13876 D205 3.12356 0.00001 -0.00035 -0.00143 -0.00179 3.12177 D206 -0.01733 0.00001 0.00240 -0.00347 -0.00107 -0.01840 D207 0.00320 0.00001 0.00105 -0.00080 0.00025 0.00344 D208 -3.13769 0.00001 0.00380 -0.00283 0.00096 -3.13672 D209 -0.00559 0.00000 -0.00022 0.00041 0.00019 -0.00540 D210 3.13671 0.00000 0.00109 0.00024 0.00134 3.13804 D211 3.13530 -0.00000 -0.00294 0.00243 -0.00052 3.13479 D212 -0.00559 -0.00000 -0.00163 0.00226 0.00063 -0.00496 D213 0.00248 -0.00001 -0.00060 0.00036 -0.00024 0.00224 D214 -3.13975 0.00000 0.00058 -0.00002 0.00057 -3.13919 D215 -3.13982 -0.00001 -0.00192 0.00053 -0.00139 -3.14121 D216 0.00113 0.00000 -0.00073 0.00015 -0.00058 0.00055 D217 0.00319 0.00000 0.00059 -0.00075 -0.00016 0.00303 D218 -3.14074 0.00001 0.00080 -0.00070 0.00010 -3.14065 D219 -3.13776 -0.00001 -0.00060 -0.00037 -0.00097 -3.13873 D220 0.00149 -0.00000 -0.00039 -0.00032 -0.00071 0.00078 D221 0.03875 0.00001 0.00205 0.00032 0.00234 0.04110 D222 3.13956 0.00001 0.00309 -0.00179 0.00127 3.14083 D223 -3.10171 0.00005 0.00290 -0.00213 0.00077 -3.10094 D224 -0.00091 0.00006 0.00394 -0.00423 -0.00030 -0.00120 D225 -3.14117 -0.00001 -0.00168 0.00281 0.00110 -3.14007 D226 0.03843 -0.00002 -0.00120 0.00212 0.00090 0.03933 D227 -0.00071 -0.00005 -0.00259 0.00526 0.00268 0.00196 D228 -3.10429 -0.00006 -0.00211 0.00457 0.00247 -3.10182 D229 3.11781 0.00002 0.00201 0.00044 0.00245 3.12026 D230 -0.01542 0.00002 0.00443 0.00263 0.00705 -0.00837 D231 0.02146 0.00001 0.00084 0.00278 0.00362 0.02508 D232 -3.11177 0.00002 0.00326 0.00497 0.00823 -3.10354 D233 -3.12507 -0.00002 -0.00204 -0.00178 -0.00382 -3.12888 D234 0.00212 -0.00004 -0.00372 0.00160 -0.00212 0.00000 D235 -0.02029 -0.00002 -0.00108 -0.00368 -0.00476 -0.02506 D236 3.10690 -0.00004 -0.00276 -0.00030 -0.00307 3.10383 D237 -0.00774 -0.00000 0.00000 -0.00034 -0.00034 -0.00808 D238 3.13704 0.00000 0.00101 -0.00026 0.00075 3.13778 D239 3.12558 -0.00000 -0.00239 -0.00250 -0.00489 3.12070 D240 -0.01282 0.00000 -0.00139 -0.00242 -0.00380 -0.01662 D241 -0.00731 -0.00001 -0.00062 -0.00123 -0.00185 -0.00916 D242 3.14112 0.00001 0.00054 -0.00146 -0.00092 3.14020 D243 3.13107 -0.00001 -0.00163 -0.00131 -0.00294 3.12814 D244 -0.00367 0.00000 -0.00047 -0.00154 -0.00201 -0.00568 D245 0.00871 0.00000 0.00037 0.00035 0.00073 0.00944 D246 -3.12791 0.00002 0.00163 0.00027 0.00191 -3.12600 D247 -3.13975 -0.00001 -0.00079 0.00058 -0.00020 -3.13995 D248 0.00682 0.00001 0.00047 0.00050 0.00098 0.00779 D249 0.00473 0.00001 0.00046 0.00203 0.00249 0.00722 D250 -3.11799 0.00004 0.00265 -0.00240 0.00025 -3.11774 D251 3.14136 -0.00001 -0.00080 0.00211 0.00131 -3.14051 D252 0.01864 0.00002 0.00139 -0.00231 -0.00092 0.01772 D253 -0.00252 0.00001 0.00210 0.00161 0.00371 0.00119 D254 3.12358 0.00003 0.00162 0.00327 0.00488 3.12846 D255 3.12193 -0.00001 0.00011 0.00563 0.00574 3.12767 D256 -0.03516 0.00000 -0.00037 0.00729 0.00692 -0.02825 D257 0.00200 0.00002 0.00029 -0.00423 -0.00394 -0.00194 D258 3.10929 0.00003 -0.00011 -0.00361 -0.00372 3.10557 D259 -3.12657 0.00001 0.00070 -0.00563 -0.00492 -3.13149 D260 -0.01928 0.00002 0.00030 -0.00500 -0.00470 -0.02398 D261 -3.12031 -0.00002 0.00049 0.00075 0.00124 -3.11907 D262 0.01663 -0.00002 0.00017 -0.00061 -0.00044 0.01620 D263 0.00423 -0.00001 -0.00005 0.00258 0.00253 0.00676 D264 3.14117 -0.00000 -0.00037 0.00122 0.00085 -3.14116 D265 3.12007 -0.00001 -0.00088 0.00461 0.00373 3.12380 D266 -0.01331 0.00000 0.00141 0.00586 0.00727 -0.00604 D267 0.02064 -0.00002 -0.00036 0.00384 0.00349 0.02413 D268 -3.11274 -0.00001 0.00193 0.00509 0.00702 -3.10571 D269 -0.00759 0.00001 0.00017 -0.00040 -0.00023 -0.00783 D270 3.13703 0.00002 0.00146 -0.00117 0.00029 3.13732 D271 3.12587 -0.00000 -0.00209 -0.00164 -0.00373 3.12215 D272 -0.01268 0.00001 -0.00080 -0.00241 -0.00321 -0.01589 D273 -0.00698 0.00001 0.00007 -0.00191 -0.00185 -0.00883 D274 3.14122 0.00000 0.00036 -0.00122 -0.00086 3.14036 D275 3.13156 -0.00000 -0.00123 -0.00114 -0.00237 3.12919 D276 -0.00342 -0.00001 -0.00094 -0.00045 -0.00138 -0.00481 D277 0.00856 -0.00001 -0.00013 0.00078 0.00065 0.00922 D278 -3.12837 -0.00001 0.00019 0.00215 0.00234 -3.12603 D279 -3.13966 -0.00000 -0.00042 0.00008 -0.00034 -3.14000 D280 0.00659 -0.00001 -0.00010 0.00145 0.00135 0.00794 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.087465 0.001800 NO RMS Displacement 0.014347 0.001200 NO Predicted change in Energy=-1.667772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661261 -0.001257 -0.000820 2 6 0 -0.051023 1.199385 -0.208409 3 6 0 -1.458963 1.181472 -0.232868 4 6 0 -2.173104 0.002836 -0.002657 5 6 0 -1.462902 -1.177053 0.233406 6 6 0 -0.055175 -1.198581 0.212658 7 7 0 0.601594 -2.424055 0.450610 8 6 0 0.543030 -3.561872 -0.375332 9 6 0 -0.057366 -3.723473 -1.620381 10 6 0 0.057381 -4.963931 -2.236848 11 6 0 0.758147 -6.016900 -1.633139 12 6 0 1.358055 -5.847357 -0.392686 13 6 0 1.250480 -4.611642 0.248677 14 6 0 1.729693 -4.107663 1.517349 15 6 0 1.303456 -2.765749 1.618867 16 6 0 1.539338 -2.006428 2.759053 17 6 0 2.247356 -2.602649 3.796178 18 6 0 2.700902 -3.925535 3.703747 19 6 0 2.441131 -4.685161 2.570785 20 1 0 2.775803 -5.714058 2.507630 21 1 0 3.250432 -4.360623 4.529968 22 1 0 2.448664 -2.030400 4.694147 23 1 0 1.188161 -0.986940 2.841439 24 1 0 1.900492 -6.661579 0.073586 25 1 0 0.831125 -6.970786 -2.141728 26 1 0 -0.404342 -5.115319 -3.205488 27 1 0 -0.595651 -2.916783 -2.101163 28 6 0 -2.190341 -2.360371 0.574215 29 7 0 -2.784169 -3.301383 0.871246 30 7 0 -3.584066 0.004212 -0.008417 31 6 0 -4.405141 0.403737 1.054707 32 6 0 -4.047796 0.860187 2.319249 33 6 0 -5.075368 1.181421 3.198839 34 6 0 -6.421099 1.047131 2.829003 35 6 0 -6.767860 0.583967 1.566469 36 6 0 -5.754381 0.255618 0.663533 37 6 0 -5.750032 -0.250615 -0.692912 38 6 0 -4.398274 -0.396869 -1.076179 39 6 0 -4.032893 -0.853737 -2.338258 40 6 0 -5.054897 -1.176955 -3.223618 41 6 0 -6.402951 -1.044210 -2.861775 42 6 0 -6.757744 -0.580827 -1.601560 43 1 0 -7.800953 -0.475327 -1.327183 44 1 0 -7.174841 -1.304544 -3.576129 45 1 0 -4.801158 -1.536960 -4.213777 46 1 0 -2.993856 -0.954047 -2.625923 47 1 0 -7.809303 0.477100 1.285967 48 1 0 -7.197516 1.305956 3.538984 49 1 0 -4.827876 1.540847 4.190790 50 1 0 -3.010649 0.961196 2.613208 51 6 0 -2.183071 2.367235 -0.572486 52 7 0 -2.774108 3.310527 -0.867905 53 7 0 0.607980 2.426144 -0.430650 54 6 0 1.316835 2.784572 -1.589628 55 6 0 1.562622 2.041022 -2.737589 56 6 0 2.274819 2.652950 -3.762810 57 6 0 2.722694 3.976237 -3.651071 58 6 0 2.452600 4.720497 -2.510280 59 6 0 1.737220 4.126673 -1.468741 60 6 0 1.248826 4.613133 -0.196666 61 6 0 0.541777 3.553210 0.409758 62 6 0 -0.066039 3.696246 1.653368 63 6 0 0.041063 4.928910 2.286581 64 6 0 0.741324 5.992082 1.700374 65 6 0 1.348548 5.840824 0.461136 66 1 0 1.890724 6.662850 0.008458 67 1 0 0.807848 6.939605 2.221580 68 1 0 -0.426633 5.066219 3.254434 69 1 0 -0.604642 2.881771 2.120525 70 1 0 2.782729 5.749803 -2.431588 71 1 0 3.275945 4.423622 -4.468174 72 1 0 2.483338 2.092541 -4.666600 73 1 0 1.214772 1.022123 -2.835139 74 7 0 2.074880 -0.006193 -0.013011 75 6 0 2.888634 -0.640315 -0.968796 76 6 0 2.529443 -1.348159 -2.110842 77 6 0 3.548269 -1.858016 -2.906814 78 6 0 4.897100 -1.661003 -2.581181 79 6 0 5.250488 -0.936114 -1.451334 80 6 0 4.242247 -0.415628 -0.637508 81 6 0 4.258326 0.385595 0.565457 82 6 0 2.913929 0.620076 0.926463 83 6 0 2.585657 1.332285 2.075199 84 6 0 3.625583 1.835270 2.847771 85 6 0 4.965391 1.627699 2.492774 86 6 0 5.288234 0.899222 1.356192 87 1 0 6.323807 0.725263 1.087627 88 1 0 5.753192 2.034079 3.115868 89 1 0 3.390772 2.396489 3.744613 90 1 0 1.557634 1.485734 2.372246 91 1 0 6.293024 -0.770334 -1.205534 92 1 0 5.667843 -2.072639 -3.221903 93 1 0 3.289552 -2.415704 -3.799270 94 1 0 1.494132 -1.492467 -2.386280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532370 0.0437216 0.0332187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.4795132357 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.4614150072 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.77D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001209 -0.000233 -0.000503 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 5786 108. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 6970. Iteration 1 A^-1*A deviation from orthogonality is 9.21D-15 for 2847 2773. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49739425 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155182 -0.000186479 0.000157406 2 6 0.000216141 -0.000071671 0.000132020 3 6 -0.000020524 -0.000168049 0.000152019 4 6 -0.000221914 -0.000060306 0.000138991 5 6 -0.000011483 0.000085252 -0.000164196 6 6 0.000123986 -0.000003353 -0.000316904 7 7 0.000017782 0.000205627 0.000234628 8 6 -0.000055633 -0.000037968 0.000160441 9 6 0.000028454 -0.000033213 -0.000004622 10 6 -0.000037303 0.000040143 -0.000020937 11 6 -0.000019719 0.000019693 -0.000011148 12 6 0.000047477 -0.000006936 -0.000027782 13 6 0.000094898 -0.000007914 0.000019044 14 6 -0.000005062 -0.000053554 -0.000018792 15 6 -0.000106191 0.000050078 0.000029320 16 6 -0.000104810 0.000058075 0.000013623 17 6 -0.000045349 -0.000041561 -0.000082529 18 6 0.000049692 0.000093356 -0.000010517 19 6 0.000081499 -0.000006694 0.000027039 20 1 -0.000013583 0.000024086 -0.000012822 21 1 -0.000010841 0.000006552 0.000018064 22 1 -0.000002235 -0.000016821 0.000008944 23 1 0.000136226 -0.000198720 0.000158408 24 1 -0.000022326 0.000024578 0.000010696 25 1 0.000014998 0.000005232 -0.000015992 26 1 0.000026887 -0.000007776 -0.000031962 27 1 -0.000037452 -0.000037493 -0.000049867 28 6 0.000209137 -0.000382715 -0.000052130 29 7 -0.000221302 0.000398794 0.000136559 30 7 0.000331709 0.000039111 -0.000192862 31 6 -0.000040498 -0.000244352 -0.000052091 32 6 -0.000017996 0.000020423 0.000041003 33 6 0.000011826 0.000022442 0.000014788 34 6 -0.000013149 0.000004269 0.000007913 35 6 -0.000017361 0.000057326 0.000018335 36 6 0.000041305 0.000052534 0.000028083 37 6 0.000014080 -0.000029368 -0.000039566 38 6 -0.000081642 0.000192994 0.000048035 39 6 -0.000037145 -0.000038058 -0.000016853 40 6 0.000007617 -0.000029586 -0.000014122 41 6 -0.000012588 -0.000003519 0.000002538 42 6 -0.000011484 -0.000048757 -0.000003595 43 1 -0.000008970 0.000000776 0.000007190 44 1 -0.000010450 0.000013847 -0.000001407 45 1 0.000006350 0.000004336 -0.000007742 46 1 0.000011222 -0.000009963 -0.000020306 47 1 -0.000011124 -0.000002943 -0.000009603 48 1 -0.000007752 -0.000015266 0.000001850 49 1 0.000011621 0.000001804 0.000011152 50 1 -0.000000017 0.000029533 -0.000001012 51 6 0.000134992 0.000493665 -0.000015726 52 7 -0.000241320 -0.000443694 -0.000109354 53 7 -0.000147748 0.000092079 -0.000251986 54 6 0.000116294 0.000067402 -0.000121265 55 6 -0.000134221 0.000020174 0.000189884 56 6 -0.000006254 -0.000042520 0.000056921 57 6 0.000063773 -0.000107977 -0.000021299 58 6 -0.000000331 -0.000054689 -0.000039125 59 6 -0.000068332 0.000193009 -0.000068535 60 6 -0.000002973 0.000015630 0.000039391 61 6 0.000051505 -0.000144673 -0.000076016 62 6 0.000016060 0.000001352 -0.000013474 63 6 -0.000057638 0.000025547 0.000012024 64 6 0.000017729 -0.000013944 -0.000020213 65 6 0.000034816 -0.000016636 0.000039581 66 1 -0.000016538 -0.000016594 -0.000011848 67 1 0.000006920 -0.000007114 0.000011029 68 1 0.000020395 0.000010839 0.000022362 69 1 -0.000034318 0.000024500 0.000044427 70 1 -0.000014487 -0.000025997 0.000046648 71 1 0.000005425 0.000007931 -0.000007196 72 1 -0.000024015 0.000045157 -0.000001954 73 1 0.000091995 0.000115223 -0.000002304 74 7 0.000068107 0.000051857 -0.000576237 75 6 -0.000102427 0.000055078 0.000058694 76 6 0.000027278 0.000069976 0.000265110 77 6 -0.000074520 0.000057937 0.000004067 78 6 0.000056809 -0.000016056 -0.000043378 79 6 0.000059571 0.000091590 0.000110579 80 6 -0.000025721 -0.000108333 -0.000077271 81 6 -0.000000017 -0.000004402 0.000043724 82 6 -0.000030768 0.000113450 0.000125489 83 6 0.000196096 -0.000108299 0.000047183 84 6 -0.000084180 -0.000004820 0.000005119 85 6 0.000034707 0.000010555 0.000016054 86 6 -0.000051877 -0.000152212 -0.000116420 87 1 0.000013536 0.000049718 -0.000019080 88 1 0.000014840 -0.000006925 -0.000000651 89 1 -0.000021591 -0.000007806 -0.000012639 90 1 -0.000018882 0.000134763 0.000195239 91 1 0.000008346 -0.000030206 0.000034308 92 1 0.000011343 0.000009999 0.000004455 93 1 -0.000031327 -0.000016976 -0.000006098 94 1 0.000017123 -0.000135386 -0.000158952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576237 RMS 0.000103451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514815 RMS 0.000067486 Search for a local minimum. Step number 45 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 36 38 39 40 41 42 43 44 45 DE= 1.01D-05 DEPred=-1.67D-06 R=-6.05D+00 Trust test=-6.05D+00 RLast= 4.53D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00285 0.00388 0.00834 0.01095 Eigenvalues --- 0.01187 0.01435 0.01558 0.01608 0.01659 Eigenvalues --- 0.01692 0.01740 0.01763 0.01764 0.01799 Eigenvalues --- 0.01805 0.01839 0.01872 0.01882 0.01894 Eigenvalues --- 0.01903 0.01910 0.01921 0.01926 0.01936 Eigenvalues --- 0.01939 0.01945 0.01963 0.01968 0.01978 Eigenvalues --- 0.01987 0.02005 0.02035 0.02046 0.02083 Eigenvalues --- 0.02094 0.02110 0.02120 0.02122 0.02124 Eigenvalues --- 0.02126 0.02130 0.02132 0.02143 0.02146 Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02157 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02162 0.02163 0.02169 0.02175 Eigenvalues --- 0.02180 0.02191 0.02193 0.02194 0.02195 Eigenvalues --- 0.02196 0.02198 0.02200 0.02201 0.02205 Eigenvalues --- 0.02206 0.02208 0.02208 0.02209 0.02210 Eigenvalues --- 0.02213 0.02213 0.02217 0.02221 0.02228 Eigenvalues --- 0.02270 0.02360 0.02411 0.02477 0.02591 Eigenvalues --- 0.03306 0.03551 0.04994 0.05037 0.05126 Eigenvalues --- 0.06104 0.06411 0.08581 0.13758 0.14433 Eigenvalues --- 0.15468 0.15834 0.15858 0.15917 0.15955 Eigenvalues --- 0.15992 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16010 0.16022 0.16037 0.16048 0.16118 Eigenvalues --- 0.17078 0.20524 0.21403 0.21915 0.21969 Eigenvalues --- 0.21985 0.21998 0.22000 0.22001 0.22059 Eigenvalues --- 0.22195 0.22400 0.22555 0.22595 0.22607 Eigenvalues --- 0.22620 0.22649 0.22728 0.22802 0.23045 Eigenvalues --- 0.23589 0.23932 0.24264 0.24501 0.24504 Eigenvalues --- 0.24540 0.24569 0.24717 0.24814 0.24932 Eigenvalues --- 0.24945 0.24974 0.24980 0.24999 0.25011 Eigenvalues --- 0.25036 0.25052 0.25138 0.25461 0.25917 Eigenvalues --- 0.26424 0.27929 0.31445 0.31767 0.34642 Eigenvalues --- 0.35200 0.35564 0.35565 0.35570 0.35572 Eigenvalues --- 0.35576 0.35580 0.35581 0.35582 0.35583 Eigenvalues --- 0.35583 0.35584 0.35586 0.35587 0.35589 Eigenvalues --- 0.35591 0.35595 0.35604 0.35604 0.35608 Eigenvalues --- 0.35610 0.35610 0.35610 0.35615 0.35626 Eigenvalues --- 0.35694 0.35703 0.35763 0.35807 0.35883 Eigenvalues --- 0.35968 0.36160 0.36327 0.36364 0.36542 Eigenvalues --- 0.36599 0.36782 0.37229 0.38280 0.39336 Eigenvalues --- 0.39755 0.40041 0.40305 0.40627 0.40717 Eigenvalues --- 0.40856 0.40902 0.41266 0.41928 0.42036 Eigenvalues --- 0.42489 0.42652 0.42765 0.42788 0.42840 Eigenvalues --- 0.42906 0.42925 0.42948 0.43076 0.43278 Eigenvalues --- 0.43579 0.43594 0.43765 0.43785 0.43861 Eigenvalues --- 0.44126 0.44171 0.44389 0.44538 0.44614 Eigenvalues --- 0.44628 0.44669 0.44811 0.44990 0.45079 Eigenvalues --- 0.45739 0.45859 0.46116 0.46269 0.46302 Eigenvalues --- 0.46318 0.46334 0.46396 0.46421 0.46639 Eigenvalues --- 0.46948 0.46995 0.47003 0.47033 0.47042 Eigenvalues --- 0.47068 0.47083 0.47154 0.47319 0.47398 Eigenvalues --- 0.47426 0.47438 0.47520 0.47687 0.47779 Eigenvalues --- 0.48510 0.49713 0.53843 0.59876 1.34639 Eigenvalues --- 1.35973 Eigenvalue 1 is 4.60D-06 Eigenvector: D29 D8 D30 D31 D18 1 -0.21663 0.20698 -0.20272 -0.19864 0.19377 D4 D32 D7 D20 D3 1 -0.18780 -0.18473 0.18389 0.18194 -0.17628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.19999864D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36127 0.63873 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.28367230 RMS(Int)= 0.00466165 Iteration 2 RMS(Cart)= 0.01927326 RMS(Int)= 0.00015080 Iteration 3 RMS(Cart)= 0.00007621 RMS(Int)= 0.00015007 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 0.00004 -0.00009 0.00424 0.00400 2.67111 R2 2.66742 -0.00004 -0.00011 0.00733 0.00708 2.67450 R3 2.67147 -0.00007 -0.00011 -0.01568 -0.01579 2.65568 R4 2.66124 -0.00011 -0.00004 -0.00811 -0.00814 2.65310 R5 2.66486 0.00017 0.00050 -0.00401 -0.00350 2.66136 R6 2.64033 -0.00002 0.00001 0.00028 0.00044 2.64077 R7 2.70284 -0.00004 0.00003 -0.00267 -0.00264 2.70021 R8 2.64038 -0.00012 -0.00008 -0.00237 -0.00230 2.63808 R9 2.66635 0.00016 0.00014 0.01305 0.01319 2.67954 R10 2.66082 -0.00009 -0.00012 -0.00561 -0.00573 2.65509 R11 2.70274 -0.00004 0.00004 -0.00394 -0.00390 2.69884 R12 2.66562 -0.00016 0.00006 -0.00811 -0.00805 2.65758 R13 2.65924 0.00010 0.00015 -0.00765 -0.00758 2.65166 R14 2.65518 -0.00013 -0.00024 -0.00064 -0.00092 2.65425 R15 2.62987 -0.00009 -0.00009 0.00104 0.00092 2.63079 R16 2.66705 0.00004 0.00023 0.00714 0.00729 2.67434 R17 2.62661 -0.00004 0.00000 -0.00010 -0.00007 2.62654 R18 2.04549 -0.00007 -0.00013 -0.00080 -0.00093 2.04456 R19 2.64850 -0.00001 -0.00001 -0.00005 -0.00002 2.64849 R20 2.04786 -0.00002 -0.00001 0.00051 0.00050 2.04837 R21 2.62349 -0.00005 -0.00004 -0.00076 -0.00077 2.62273 R22 2.04744 -0.00001 -0.00000 0.00054 0.00054 2.04798 R23 2.63880 -0.00007 -0.00010 -0.00094 -0.00106 2.63774 R24 2.04807 -0.00001 0.00001 0.00108 0.00109 2.04916 R25 2.73402 0.00000 0.00000 -0.00094 -0.00086 2.73316 R26 2.66761 -0.00012 -0.00024 -0.00181 -0.00199 2.66561 R27 2.63844 -0.00002 0.00002 -0.00046 -0.00045 2.63799 R28 2.62681 -0.00020 -0.00026 -0.00724 -0.00751 2.61930 R29 2.62692 0.00001 -0.00007 0.00511 0.00506 2.63198 R30 2.04359 -0.00015 -0.00035 -0.00099 -0.00134 2.04224 R31 2.64850 -0.00008 -0.00003 -0.00252 -0.00252 2.64598 R32 2.04784 -0.00001 -0.00002 0.00134 0.00132 2.04916 R33 2.62401 0.00007 0.00012 0.00400 0.00413 2.62814 R34 2.04748 -0.00001 0.00001 0.00013 0.00014 2.04762 R35 2.04809 -0.00002 -0.00002 0.00057 0.00056 2.04864 R36 2.17636 -0.00048 -0.00009 0.00422 0.00412 2.18048 R37 2.64833 -0.00009 -0.00007 -0.00384 -0.00393 2.64440 R38 2.64826 -0.00013 -0.00005 -0.00434 -0.00440 2.64386 R39 2.62876 -0.00003 -0.00005 0.00036 0.00032 2.62908 R40 2.66940 0.00004 0.00010 0.00437 0.00451 2.67391 R41 2.62718 0.00000 0.00002 0.00145 0.00145 2.62863 R42 2.04605 0.00000 -0.00001 0.00077 0.00076 2.04681 R43 2.64953 -0.00002 -0.00004 0.00012 0.00005 2.64958 R44 2.04790 -0.00001 -0.00000 0.00072 0.00072 2.04861 R45 2.62445 -0.00002 -0.00001 -0.00016 -0.00019 2.62426 R46 2.04744 -0.00001 -0.00000 0.00043 0.00043 2.04787 R47 2.63903 -0.00003 -0.00004 0.00015 0.00012 2.63915 R48 2.04816 -0.00001 -0.00001 0.00079 0.00079 2.04894 R49 2.73602 0.00000 -0.00002 -0.00164 -0.00165 2.73436 R50 2.66949 -0.00003 -0.00001 0.00191 0.00193 2.67142 R51 2.63897 0.00000 0.00000 0.00151 0.00152 2.64049 R52 2.62874 -0.00002 -0.00003 0.00171 0.00169 2.63044 R53 2.62721 -0.00002 -0.00001 0.00090 0.00087 2.62809 R54 2.04616 -0.00001 -0.00004 0.00030 0.00026 2.04641 R55 2.64953 -0.00002 -0.00003 -0.00014 -0.00020 2.64933 R56 2.04789 -0.00001 0.00000 0.00103 0.00103 2.04893 R57 2.62444 0.00001 0.00001 0.00060 0.00059 2.62503 R58 2.04745 -0.00001 -0.00000 0.00047 0.00046 2.04791 R59 2.04815 -0.00001 -0.00000 0.00073 0.00073 2.04888 R60 2.17638 -0.00051 -0.00011 0.00427 0.00416 2.18055 R61 2.65517 0.00007 0.00009 -0.01681 -0.01671 2.63846 R62 2.65972 -0.00002 0.00006 -0.01125 -0.01117 2.64854 R63 2.62603 0.00015 0.00021 -0.01216 -0.01194 2.61410 R64 2.66751 0.00003 0.00001 -0.00178 -0.00176 2.66575 R65 2.62717 -0.00006 -0.00016 0.00499 0.00482 2.63199 R66 2.04289 -0.00008 -0.00021 0.00301 0.00280 2.04569 R67 2.64843 -0.00012 -0.00011 -0.00107 -0.00120 2.64723 R68 2.04787 -0.00002 -0.00003 0.00090 0.00087 2.04874 R69 2.62412 0.00001 -0.00001 0.00674 0.00671 2.63083 R70 2.04745 -0.00000 0.00002 0.00028 0.00030 2.04775 R71 2.63832 -0.00000 0.00005 -0.00101 -0.00096 2.63736 R72 2.04811 -0.00002 -0.00002 0.00061 0.00059 2.04870 R73 2.73413 -0.00007 -0.00014 0.00374 0.00358 2.73771 R74 2.66653 0.00009 0.00029 0.01035 0.01064 2.67717 R75 2.63877 -0.00005 -0.00009 -0.00071 -0.00083 2.63795 R76 2.62968 -0.00004 -0.00002 0.00116 0.00117 2.63085 R77 2.62658 0.00001 0.00006 0.00171 0.00180 2.62837 R78 2.04553 -0.00006 -0.00010 0.00138 0.00128 2.04682 R79 2.64854 -0.00004 -0.00009 -0.00001 -0.00010 2.64845 R80 2.04783 -0.00001 -0.00000 0.00063 0.00062 2.04846 R81 2.62346 -0.00002 -0.00002 0.00118 0.00113 2.62460 R82 2.04744 -0.00001 -0.00001 0.00069 0.00069 2.04813 R83 2.04806 -0.00001 0.00001 0.00100 0.00101 2.04907 R84 2.65762 0.00012 0.00014 -0.00181 -0.00169 2.65593 R85 2.65829 -0.00026 -0.00047 -0.00983 -0.01029 2.64800 R86 2.62823 0.00011 0.00017 0.00439 0.00456 2.63280 R87 2.66746 -0.00000 0.00003 0.00039 0.00042 2.66788 R88 2.62633 0.00000 -0.00002 0.00235 0.00234 2.62867 R89 2.04279 -0.00001 -0.00000 0.00237 0.00237 2.04516 R90 2.64845 -0.00009 -0.00006 -0.00126 -0.00132 2.64713 R91 2.04792 -0.00000 0.00001 0.00015 0.00015 2.04807 R92 2.62318 -0.00005 -0.00006 0.00083 0.00077 2.62395 R93 2.04756 -0.00001 0.00001 0.00061 0.00061 2.04817 R94 2.63870 -0.00000 0.00003 -0.00087 -0.00085 2.63785 R95 2.04822 -0.00002 -0.00001 0.00122 0.00121 2.04943 R96 2.73152 0.00006 0.00011 0.00489 0.00502 2.73654 R97 2.66760 0.00001 0.00008 0.00312 0.00324 2.67084 R98 2.63871 0.00005 0.00006 0.00196 0.00204 2.64075 R99 2.62842 -0.00017 -0.00013 -0.00662 -0.00673 2.62169 R100 2.62618 0.00005 0.00008 0.00283 0.00288 2.62906 R101 2.04284 -0.00005 -0.00010 0.00049 0.00038 2.04323 R102 2.64845 -0.00002 -0.00002 0.00184 0.00179 2.65024 R103 2.04792 0.00000 0.00002 0.00040 0.00042 2.04833 R104 2.62306 0.00001 0.00005 0.00262 0.00266 2.62572 R105 2.04756 -0.00001 0.00000 0.00043 0.00043 2.04799 R106 2.04824 -0.00003 -0.00002 0.00105 0.00103 2.04927 A1 2.08023 -0.00005 -0.00016 -0.00571 -0.00684 2.07339 A2 2.10175 0.00001 0.00025 0.01978 0.02044 2.12219 A3 2.10120 0.00004 -0.00009 -0.01415 -0.01381 2.08739 A4 2.09012 -0.00002 0.00002 0.00358 0.00276 2.09288 A5 2.12631 0.00001 -0.00031 0.00860 0.00870 2.13500 A6 2.06637 0.00001 0.00031 -0.01204 -0.01132 2.05505 A7 2.11633 0.00004 0.00007 -0.00389 -0.00440 2.11193 A8 2.09408 -0.00013 -0.00031 0.00748 0.00738 2.10147 A9 2.07112 0.00009 0.00031 -0.00264 -0.00211 2.06901 A10 2.07189 -0.00001 -0.00010 0.00661 0.00611 2.07800 A11 2.10554 0.00009 0.00027 -0.00274 -0.00229 2.10325 A12 2.10575 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D250 -3.11774 -0.00001 -0.00016 -0.01328 -0.01359 -3.13132 D251 -3.14051 -0.00001 -0.00084 0.00736 0.00644 -3.13407 D252 0.01772 0.00000 0.00059 -0.01806 -0.01754 0.00018 D253 0.00119 -0.00008 -0.00237 -0.03612 -0.03842 -0.03723 D254 3.12846 -0.00005 -0.00312 0.01942 0.01658 -3.13815 D255 3.12767 -0.00010 -0.00367 -0.01309 -0.01661 3.11106 D256 -0.02825 -0.00007 -0.00442 0.04246 0.03839 0.01014 D257 -0.00194 0.00012 0.00252 0.04358 0.04605 0.04410 D258 3.10557 0.00011 0.00238 0.06783 0.07038 -3.10724 D259 -3.13149 0.00009 0.00315 -0.00324 0.00008 -3.13142 D260 -0.02398 0.00009 0.00300 0.02102 0.02441 0.00043 D261 -3.11907 -0.00008 -0.00079 -0.06400 -0.06502 3.09910 D262 0.01620 -0.00003 0.00028 -0.05878 -0.05862 -0.04243 D263 0.00676 -0.00004 -0.00162 -0.00281 -0.00457 0.00219 D264 -3.14116 0.00000 -0.00054 0.00241 0.00183 -3.13934 D265 3.12380 -0.00007 -0.00238 0.00961 0.00701 3.13081 D266 -0.00604 -0.00013 -0.00464 -0.02776 -0.03231 -0.03835 D267 0.02413 -0.00007 -0.00223 -0.02051 -0.02301 0.00112 D268 -3.10571 -0.00013 -0.00449 -0.05789 -0.06233 3.11514 D269 -0.00783 0.00001 0.00015 0.00235 0.00246 -0.00537 D270 3.13732 0.00000 -0.00018 -0.00840 -0.00857 3.12875 D271 3.12215 0.00007 0.00238 0.03918 0.04160 -3.11943 D272 -0.01589 0.00006 0.00205 0.02843 0.03057 0.01468 D273 -0.00883 0.00003 0.00118 0.01571 0.01701 0.00818 D274 3.14036 -0.00000 0.00055 -0.01050 -0.00993 3.13043 D275 3.12919 0.00004 0.00152 0.02651 0.02812 -3.12588 D276 -0.00481 0.00000 0.00088 0.00030 0.00118 -0.00362 D277 0.00922 -0.00001 -0.00042 -0.01521 -0.01561 -0.00639 D278 -3.12603 -0.00006 -0.00150 -0.02042 -0.02202 3.13513 D279 -3.14000 0.00002 0.00022 0.01109 0.01138 -3.12862 D280 0.00794 -0.00003 -0.00086 0.00589 0.00497 0.01291 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 1.081679 0.001800 NO RMS Displacement 0.296466 0.001200 NO Predicted change in Energy=-7.386583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676528 -0.013483 -0.005970 2 6 0 -0.003252 1.221076 -0.114218 3 6 0 -1.406919 1.249539 -0.117072 4 6 0 -2.150982 0.078902 0.052632 5 6 0 -1.479742 -1.125712 0.269871 6 6 0 -0.076616 -1.187880 0.231919 7 7 0 0.541785 -2.423020 0.496057 8 6 0 0.459679 -3.592250 -0.275383 9 6 0 -0.167571 -3.809894 -1.499018 10 6 0 -0.045379 -5.070119 -2.072374 11 6 0 0.682059 -6.091327 -1.446097 12 6 0 1.290481 -5.873891 -0.217776 13 6 0 1.180645 -4.617889 0.381170 14 6 0 1.646125 -4.071450 1.636794 15 6 0 1.205599 -2.732664 1.694510 16 6 0 1.415980 -1.934360 2.807904 17 6 0 2.119689 -2.490986 3.873177 18 6 0 2.593814 -3.807619 3.826061 19 6 0 2.358690 -4.605810 2.711699 20 1 0 2.701547 -5.633853 2.682735 21 1 0 3.130070 -4.210989 4.676831 22 1 0 2.301021 -1.885332 4.754177 23 1 0 1.060080 -0.914672 2.846658 24 1 0 1.834435 -6.671950 0.275247 25 1 0 0.761944 -7.061812 -1.921784 26 1 0 -0.520503 -5.261912 -3.027580 27 1 0 -0.749976 -3.040161 -1.987791 28 6 0 -2.257083 -2.286324 0.567157 29 7 0 -2.897019 -3.207693 0.837255 30 7 0 -3.567341 0.111330 -0.006258 31 6 0 -4.434287 0.383283 1.058000 32 6 0 -4.134951 0.707192 2.377491 33 6 0 -5.204178 0.933046 3.238103 34 6 0 -6.531298 0.844285 2.794541 35 6 0 -6.818885 0.525590 1.473856 36 6 0 -5.765504 0.291704 0.587226 37 6 0 -5.696996 -0.030571 -0.821727 38 6 0 -4.327252 -0.140054 -1.153750 39 6 0 -3.898792 -0.463055 -2.438143 40 6 0 -4.875696 -0.672112 -3.405648 41 6 0 -6.239838 -0.566916 -3.099780 42 6 0 -6.656764 -0.247408 -1.813817 43 1 0 -7.713222 -0.171556 -1.582127 44 1 0 -6.975906 -0.738585 -3.876411 45 1 0 -4.571896 -0.922610 -4.415869 46 1 0 -2.847740 -0.543387 -2.686215 47 1 0 -7.846676 0.464695 1.133938 48 1 0 -7.340972 1.030112 3.490438 49 1 0 -5.003068 1.181492 4.273988 50 1 0 -3.114110 0.770941 2.733831 51 6 0 -2.104928 2.474963 -0.346943 52 7 0 -2.684414 3.457028 -0.523636 53 7 0 0.677649 2.446262 -0.250899 54 6 0 1.284566 2.900562 -1.423362 55 6 0 1.354292 2.262374 -2.648690 56 6 0 1.995918 2.937177 -3.684461 57 6 0 2.536744 4.214601 -3.489314 58 6 0 2.429359 4.857444 -2.259119 59 6 0 1.787391 4.200867 -1.208133 60 6 0 1.457442 4.557595 0.156679 61 6 0 0.750023 3.462666 0.711400 62 6 0 0.249844 3.489583 2.010353 63 6 0 0.486893 4.632936 2.766056 64 6 0 1.199899 5.719767 2.242020 65 6 0 1.681421 5.691406 0.939595 66 1 0 2.218161 6.542007 0.534452 67 1 0 1.368135 6.595671 2.857780 68 1 0 0.106934 4.684031 3.779994 69 1 0 -0.333382 2.672117 2.416264 70 1 0 2.827790 5.856022 -2.119770 71 1 0 3.030115 4.713489 -4.315108 72 1 0 2.071455 2.463078 -4.656520 73 1 0 0.908833 1.284285 -2.778249 74 7 0 2.071125 -0.101584 -0.155200 75 6 0 2.702734 -0.704378 -1.256574 76 6 0 2.133464 -1.276971 -2.391968 77 6 0 2.997559 -1.782553 -3.357730 78 6 0 4.387891 -1.706344 -3.204745 79 6 0 4.944666 -1.111844 -2.080199 80 6 0 4.100998 -0.593437 -1.096332 81 6 0 4.330012 0.083932 0.162937 82 6 0 3.061437 0.403901 0.697622 83 6 0 2.919815 1.099519 1.889579 84 6 0 4.081771 1.480256 2.553239 85 6 0 5.351012 1.169315 2.044130 86 6 0 5.483571 0.474954 0.847921 87 1 0 6.462700 0.237254 0.446939 88 1 0 6.236245 1.489922 2.580872 89 1 0 3.996557 2.035303 3.480368 90 1 0 1.944016 1.359426 2.275998 91 1 0 6.020781 -1.039684 -1.966453 92 1 0 5.034289 -2.119795 -3.970216 93 1 0 2.582036 -2.244542 -4.245711 94 1 0 1.061240 -1.342072 -2.523750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530688 0.0435203 0.0337534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8734.8401062496 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8734.8218613223 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.02D-06 NBF= 1866 NBsUse= 1827 1.00D-06 EigRej= 9.52D-07 NBFU= 1827 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999649 -0.018619 -0.011080 0.015254 Ang= -3.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162552963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4761. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 4087 1415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4404. Iteration 1 A^-1*A deviation from orthogonality is 7.32D-14 for 6106 6069. Error on total polarization charges = 0.09920 SCF Done: E(RB3LYP) = -2482.49441875 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.45 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007678218 -0.000420262 -0.002837073 2 6 -0.000363576 -0.001901748 -0.002058009 3 6 0.002353238 -0.003970350 -0.001377160 4 6 0.004560725 0.001325285 0.000947789 5 6 0.001711672 0.003221881 0.002691251 6 6 0.002448378 0.001679684 0.000547650 7 7 0.000840705 -0.000519654 -0.001980031 8 6 -0.003190937 -0.002324742 0.002402642 9 6 -0.000163144 -0.000333997 -0.000430808 10 6 -0.000463088 -0.000265058 0.000436948 11 6 0.000293005 -0.000049529 0.000230489 12 6 -0.000081323 -0.000601420 -0.000797446 13 6 0.002390759 0.001106590 0.000900632 14 6 -0.000829062 -0.000776204 -0.000777357 15 6 -0.003077298 0.000121015 0.003410987 16 6 -0.002543834 -0.000172303 -0.002805916 17 6 0.001147918 0.002052066 0.000628034 18 6 0.000628051 -0.001154938 0.000529981 19 6 0.001126703 -0.000041931 -0.001009938 20 1 -0.000336514 0.000399784 -0.000297169 21 1 -0.000481207 -0.000051497 0.000390332 22 1 -0.000077803 -0.000670418 0.000111518 23 1 0.000361262 0.000170483 -0.001136782 24 1 -0.000210498 0.000500541 0.000231215 25 1 0.000197186 0.000228283 0.000039363 26 1 0.000357283 -0.000069102 -0.000369930 27 1 -0.001024847 0.000620453 0.000318229 28 6 0.002914053 -0.006079558 -0.003379739 29 7 -0.003159762 0.004475061 0.001879618 30 7 -0.004085415 0.000843118 -0.001115312 31 6 0.000664888 0.000453135 0.000592036 32 6 0.001211829 -0.001072177 -0.001167214 33 6 -0.000370153 -0.000020890 -0.000174255 34 6 -0.000020077 0.000031047 0.000007126 35 6 0.000435427 0.000182807 0.000440878 36 6 -0.000652655 0.002162319 -0.000854982 37 6 -0.000731470 -0.001752571 0.000801679 38 6 0.000171407 -0.001587446 0.000483872 39 6 0.000868426 0.000523393 0.000771432 40 6 -0.000404377 -0.000080525 -0.000024288 41 6 0.000088619 0.000207022 -0.000270834 42 6 0.000445264 -0.000057725 -0.000386735 43 1 -0.000234513 0.000071187 -0.000016986 44 1 -0.000146713 0.000116918 -0.000088123 45 1 0.000229234 0.000090255 -0.000299887 46 1 0.000042678 -0.000065473 -0.000407426 47 1 -0.000257558 -0.000089276 -0.000094598 48 1 -0.000237311 -0.000119060 -0.000069793 49 1 0.000113414 0.000052459 0.000258191 50 1 -0.000015054 0.000111953 0.000732772 51 6 0.002796739 0.006459984 0.000075001 52 7 -0.003363749 -0.004835637 -0.000447862 53 7 -0.001677429 -0.001552854 -0.000251680 54 6 0.000786866 0.001281172 -0.001306988 55 6 -0.001369104 0.000557936 0.004309575 56 6 0.001253931 -0.002602083 -0.001082829 57 6 0.000210419 0.001621559 -0.000726063 58 6 -0.000329010 -0.000101505 0.000978680 59 6 -0.001406966 -0.000459626 -0.000533920 60 6 0.001399885 -0.001784461 -0.001000711 61 6 0.000147540 0.002780066 -0.000073320 62 6 0.001027254 0.001818058 0.000809432 63 6 -0.000016190 -0.000003336 0.000037943 64 6 0.000009583 0.000135026 -0.000017415 65 6 -0.000351214 0.000608347 0.000354187 66 1 -0.000098898 -0.000417731 -0.000064110 67 1 0.000093176 -0.000265649 0.000045121 68 1 0.000056601 -0.000114603 0.000251004 69 1 -0.001606766 -0.000836245 0.000040862 70 1 -0.000144684 -0.000249056 0.000493412 71 1 -0.000072415 0.000137910 -0.000223984 72 1 -0.000173638 0.000569080 -0.000130057 73 1 -0.002004435 0.000294689 0.003341536 74 7 -0.001736359 0.000814116 0.002582026 75 6 0.000968093 0.001166264 0.001608130 76 6 -0.002299445 -0.001132095 -0.001563768 77 6 0.001215041 0.000218460 -0.000308490 78 6 -0.000881371 -0.000324501 -0.000412755 79 6 -0.001535418 0.000923161 -0.000366063 80 6 0.001312993 -0.003634078 -0.002248296 81 6 -0.000052175 0.003350619 0.001809473 82 6 -0.000353109 -0.001350442 0.000795120 83 6 -0.002396957 0.001521008 -0.001173143 84 6 0.000965866 0.000053547 -0.000115560 85 6 0.000043208 0.000333391 0.000759584 86 6 0.001190775 -0.000836169 0.000127217 87 1 0.000167444 0.000572223 -0.000486518 88 1 0.000238892 -0.000420050 -0.000349570 89 1 -0.000527682 -0.000143378 -0.000021325 90 1 -0.001075034 -0.001049696 -0.001721559 91 1 0.000267832 -0.000499204 0.000433330 92 1 0.000236396 0.000471419 0.000164628 93 1 -0.000075573 0.000096156 0.000025382 94 1 -0.000963067 0.000329322 0.000027468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678218 RMS 0.001494419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213437 RMS 0.001178193 Search for a local minimum. Step number 46 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 DE= 2.99D-03 DEPred=-7.39D-05 R=-4.04D+01 Trust test=-4.04D+01 RLast= 5.60D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 ITU= 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00207 0.00500 0.00796 0.01024 Eigenvalues --- 0.01271 0.01374 0.01454 0.01592 0.01623 Eigenvalues --- 0.01695 0.01712 0.01746 0.01764 0.01773 Eigenvalues --- 0.01805 0.01818 0.01856 0.01877 0.01880 Eigenvalues --- 0.01896 0.01907 0.01916 0.01923 0.01927 Eigenvalues --- 0.01937 0.01939 0.01953 0.01966 0.01970 Eigenvalues --- 0.01982 0.01995 0.02012 0.02067 0.02084 Eigenvalues --- 0.02094 0.02112 0.02121 0.02122 0.02123 Eigenvalues --- 0.02125 0.02128 0.02129 0.02141 0.02146 Eigenvalues --- 0.02150 0.02152 0.02154 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02170 Eigenvalues --- 0.02176 0.02183 0.02193 0.02194 0.02194 Eigenvalues --- 0.02196 0.02196 0.02197 0.02198 0.02203 Eigenvalues --- 0.02204 0.02207 0.02208 0.02209 0.02211 Eigenvalues --- 0.02212 0.02214 0.02216 0.02217 0.02228 Eigenvalues --- 0.02237 0.02331 0.02477 0.02526 0.02642 Eigenvalues --- 0.02798 0.03601 0.04997 0.05027 0.05174 Eigenvalues --- 0.05819 0.06698 0.07415 0.10899 0.15171 Eigenvalues --- 0.15304 0.15819 0.15884 0.15940 0.15956 Eigenvalues --- 0.15980 0.15993 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16009 0.16021 0.16033 0.16037 0.16088 Eigenvalues --- 0.16825 0.17944 0.21487 0.21878 0.21987 Eigenvalues --- 0.21996 0.21998 0.22000 0.22001 0.22022 Eigenvalues --- 0.22363 0.22473 0.22508 0.22540 0.22595 Eigenvalues --- 0.22612 0.22641 0.22714 0.22818 0.23386 Eigenvalues --- 0.23707 0.24004 0.24302 0.24486 0.24507 Eigenvalues --- 0.24557 0.24583 0.24662 0.24727 0.24872 Eigenvalues --- 0.24945 0.24956 0.24973 0.24982 0.24998 Eigenvalues --- 0.25009 0.25062 0.25119 0.25157 0.25663 Eigenvalues --- 0.26242 0.28057 0.28633 0.31055 0.33904 Eigenvalues --- 0.35335 0.35515 0.35564 0.35565 0.35572 Eigenvalues --- 0.35572 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35585 0.35586 0.35589 Eigenvalues --- 0.35591 0.35592 0.35599 0.35604 0.35606 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35614 Eigenvalues --- 0.35682 0.35700 0.35769 0.35791 0.35839 Eigenvalues --- 0.35949 0.36058 0.36214 0.36364 0.36459 Eigenvalues --- 0.36589 0.36869 0.37121 0.37924 0.39331 Eigenvalues --- 0.39522 0.40140 0.40341 0.40557 0.40620 Eigenvalues --- 0.40889 0.41034 0.41350 0.41800 0.42120 Eigenvalues --- 0.42372 0.42617 0.42735 0.42807 0.42854 Eigenvalues --- 0.42866 0.42914 0.42980 0.43095 0.43200 Eigenvalues --- 0.43349 0.43584 0.43654 0.43751 0.43810 Eigenvalues --- 0.43937 0.44174 0.44392 0.44456 0.44595 Eigenvalues --- 0.44623 0.44651 0.44773 0.44893 0.45063 Eigenvalues --- 0.45657 0.45872 0.46077 0.46210 0.46226 Eigenvalues --- 0.46301 0.46312 0.46342 0.46351 0.46559 Eigenvalues --- 0.46685 0.46895 0.46962 0.46996 0.47013 Eigenvalues --- 0.47041 0.47072 0.47078 0.47127 0.47391 Eigenvalues --- 0.47428 0.47430 0.47460 0.47568 0.47594 Eigenvalues --- 0.47697 0.48490 0.51222 0.59164 1.34639 Eigenvalues --- 1.34790 RFO step: Lambda=-3.23132484D-05 EMin= 2.59012688D-05 Quartic linear search produced a step of -0.98486. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.199 Iteration 1 RMS(Cart)= 0.30704387 RMS(Int)= 0.00517671 Iteration 2 RMS(Cart)= 0.01975169 RMS(Int)= 0.00006315 Iteration 3 RMS(Cart)= 0.00007686 RMS(Int)= 0.00006223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67111 -0.00299 -0.00369 0.00021 -0.00356 2.66755 R2 2.67450 -0.00238 -0.00712 0.00234 -0.00483 2.66967 R3 2.65568 0.00522 0.01558 -0.00254 0.01304 2.66872 R4 2.65310 0.00235 0.00793 -0.00507 0.00283 2.65592 R5 2.66136 0.00389 0.00390 -0.00129 0.00262 2.66397 R6 2.64077 -0.00007 -0.00038 0.00287 0.00253 2.64330 R7 2.70021 0.00098 0.00257 -0.00156 0.00101 2.70122 R8 2.63808 0.00127 0.00214 0.00240 0.00462 2.64270 R9 2.67954 -0.00294 -0.01266 0.00113 -0.01154 2.66801 R10 2.65509 0.00261 0.00539 -0.00276 0.00267 2.65776 R11 2.69884 0.00154 0.00382 -0.00132 0.00250 2.70135 R12 2.65758 0.00394 0.00767 -0.00429 0.00338 2.66096 R13 2.65166 0.00233 0.00769 -0.00188 0.00575 2.65741 R14 2.65425 0.00242 0.00065 0.00202 0.00262 2.65688 R15 2.63079 -0.00048 -0.00111 -0.00098 -0.00210 2.62869 R16 2.67434 -0.00180 -0.00699 0.00025 -0.00675 2.66759 R17 2.62654 0.00000 0.00004 -0.00112 -0.00108 2.62546 R18 2.04456 0.00001 0.00076 -0.00164 -0.00087 2.04369 R19 2.64849 -0.00042 -0.00003 -0.00093 -0.00093 2.64755 R20 2.04837 -0.00016 -0.00053 -0.00048 -0.00100 2.04737 R21 2.62273 0.00032 0.00071 -0.00036 0.00037 2.62310 R22 2.04798 -0.00021 -0.00055 -0.00058 -0.00113 2.04685 R23 2.63774 0.00014 0.00089 -0.00056 0.00033 2.63807 R24 2.04916 -0.00036 -0.00109 -0.00068 -0.00177 2.04739 R25 2.73316 0.00028 0.00091 0.00046 0.00143 2.73459 R26 2.66561 0.00116 0.00163 -0.00029 0.00134 2.66695 R27 2.63799 -0.00008 0.00045 -0.00113 -0.00069 2.63730 R28 2.61930 0.00339 0.00715 -0.00006 0.00708 2.62637 R29 2.63198 -0.00140 -0.00509 0.00163 -0.00346 2.62852 R30 2.04224 0.00026 0.00104 0.00210 0.00315 2.04539 R31 2.64598 0.00026 0.00244 -0.00204 0.00042 2.64640 R32 2.04916 -0.00049 -0.00136 -0.00047 -0.00182 2.04734 R33 2.62814 -0.00141 -0.00393 0.00092 -0.00300 2.62514 R34 2.04762 -0.00007 -0.00014 -0.00069 -0.00083 2.04679 R35 2.04864 -0.00025 -0.00059 -0.00077 -0.00137 2.04728 R36 2.18048 -0.00578 -0.00440 -0.00262 -0.00702 2.17346 R37 2.64440 0.00062 0.00369 0.00047 0.00415 2.64855 R38 2.64386 0.00119 0.00420 0.00089 0.00509 2.64895 R39 2.62908 -0.00009 -0.00042 -0.00105 -0.00147 2.62761 R40 2.67391 -0.00120 -0.00432 -0.00094 -0.00525 2.66866 R41 2.62863 -0.00050 -0.00143 -0.00024 -0.00168 2.62695 R42 2.04681 -0.00023 -0.00076 -0.00033 -0.00109 2.04572 R43 2.64958 -0.00026 -0.00012 -0.00066 -0.00079 2.64879 R44 2.04861 -0.00024 -0.00073 -0.00067 -0.00140 2.04721 R45 2.62426 0.00008 0.00015 -0.00052 -0.00037 2.62389 R46 2.04787 -0.00016 -0.00044 -0.00060 -0.00104 2.04683 R47 2.63915 0.00003 -0.00019 -0.00058 -0.00077 2.63838 R48 2.04894 -0.00027 -0.00080 -0.00059 -0.00138 2.04756 R49 2.73436 0.00035 0.00158 -0.00027 0.00132 2.73568 R50 2.67142 -0.00010 -0.00192 -0.00188 -0.00378 2.66765 R51 2.64049 -0.00055 -0.00152 -0.00008 -0.00160 2.63890 R52 2.63044 -0.00031 -0.00173 -0.00066 -0.00238 2.62806 R53 2.62809 -0.00032 -0.00090 -0.00058 -0.00149 2.62660 R54 2.04641 -0.00012 -0.00031 -0.00077 -0.00109 2.04533 R55 2.64933 -0.00001 0.00014 -0.00060 -0.00047 2.64886 R56 2.04893 -0.00037 -0.00104 -0.00061 -0.00164 2.04728 R57 2.62503 -0.00044 -0.00059 -0.00042 -0.00102 2.62401 R58 2.04791 -0.00019 -0.00048 -0.00061 -0.00109 2.04683 R59 2.04888 -0.00022 -0.00074 -0.00058 -0.00132 2.04757 R60 2.18055 -0.00585 -0.00446 -0.00272 -0.00719 2.17336 R61 2.63846 0.00721 0.01669 -0.00293 0.01378 2.65224 R62 2.64854 0.00168 0.01117 -0.00587 0.00533 2.65387 R63 2.61410 0.00708 0.01211 0.00053 0.01264 2.62674 R64 2.66575 0.00184 0.00172 -0.00035 0.00135 2.66710 R65 2.63199 -0.00169 -0.00500 0.00057 -0.00443 2.62756 R66 2.04569 -0.00077 -0.00291 0.00459 0.00167 2.04737 R67 2.64723 -0.00010 0.00104 -0.00117 -0.00013 2.64710 R68 2.04874 -0.00037 -0.00092 -0.00064 -0.00156 2.04718 R69 2.63083 -0.00249 -0.00666 0.00141 -0.00524 2.62559 R70 2.04775 -0.00008 -0.00028 -0.00058 -0.00087 2.04688 R71 2.63736 0.00050 0.00098 -0.00068 0.00030 2.63766 R72 2.04870 -0.00023 -0.00062 -0.00084 -0.00146 2.04723 R73 2.73771 -0.00099 -0.00373 0.00120 -0.00257 2.73515 R74 2.67717 -0.00250 -0.01025 0.00316 -0.00708 2.67009 R75 2.63795 0.00013 0.00067 -0.00057 0.00010 2.63805 R76 2.63085 -0.00094 -0.00124 -0.00099 -0.00222 2.62863 R77 2.62837 -0.00046 -0.00171 -0.00061 -0.00232 2.62605 R78 2.04682 -0.00023 -0.00139 -0.00100 -0.00240 2.04442 R79 2.64845 -0.00045 -0.00004 -0.00096 -0.00101 2.64743 R80 2.04846 -0.00022 -0.00063 -0.00037 -0.00100 2.04746 R81 2.62460 -0.00025 -0.00114 0.00025 -0.00090 2.62370 R82 2.04813 -0.00026 -0.00071 -0.00053 -0.00124 2.04689 R83 2.04907 -0.00031 -0.00100 -0.00069 -0.00169 2.04738 R84 2.65593 0.00140 0.00194 0.00505 0.00697 2.66290 R85 2.64800 0.00346 0.00970 -0.00042 0.00927 2.65727 R86 2.63280 -0.00183 -0.00426 0.00002 -0.00424 2.62856 R87 2.66788 0.00010 -0.00043 -0.00067 -0.00111 2.66677 R88 2.62867 -0.00068 -0.00236 -0.00032 -0.00269 2.62598 R89 2.04516 -0.00098 -0.00236 -0.00150 -0.00386 2.04130 R90 2.64713 0.00017 0.00115 -0.00194 -0.00079 2.64634 R91 2.04807 -0.00005 -0.00015 -0.00029 -0.00044 2.04763 R92 2.62395 -0.00070 -0.00087 -0.00120 -0.00207 2.62188 R93 2.04817 -0.00022 -0.00061 -0.00057 -0.00119 2.04698 R94 2.63785 0.00050 0.00087 -0.00017 0.00070 2.63855 R95 2.04943 -0.00037 -0.00123 -0.00088 -0.00211 2.04733 R96 2.73654 -0.00167 -0.00489 -0.00067 -0.00555 2.73099 R97 2.67084 -0.00059 -0.00304 -0.00094 -0.00394 2.66691 R98 2.64075 -0.00076 -0.00192 0.00003 -0.00187 2.63888 R99 2.62169 0.00307 0.00642 -0.00281 0.00362 2.62531 R100 2.62906 -0.00104 -0.00275 0.00032 -0.00245 2.62661 R101 2.04323 -0.00067 -0.00061 -0.00170 -0.00231 2.04092 R102 2.65024 -0.00145 -0.00186 -0.00165 -0.00354 2.64669 R103 2.04833 -0.00012 -0.00040 -0.00021 -0.00061 2.04773 R104 2.62572 -0.00113 -0.00262 -0.00021 -0.00284 2.62288 R105 2.04799 -0.00016 -0.00044 -0.00061 -0.00106 2.04694 R106 2.04927 -0.00044 -0.00107 -0.00104 -0.00211 2.04715 A1 2.07339 0.00147 0.00656 -0.00463 0.00159 2.07498 A2 2.12219 -0.00231 -0.01982 0.00837 -0.01132 2.11087 A3 2.08739 0.00084 0.01347 -0.00365 0.00995 2.09733 A4 2.09288 -0.00035 -0.00280 0.00456 0.00143 2.09431 A5 2.13500 -0.00156 -0.00888 -0.00539 -0.01415 2.12085 A6 2.05505 0.00191 0.01158 0.00059 0.01229 2.06733 A7 2.11193 0.00085 0.00438 0.00133 0.00549 2.11742 A8 2.10147 -0.00244 -0.00766 -0.00306 -0.01068 2.09078 A9 2.06901 0.00161 0.00251 0.00141 0.00394 2.07295 A10 2.07800 -0.00172 -0.00598 -0.00337 -0.00940 2.06860 A11 2.10325 0.00097 0.00258 0.00261 0.00522 2.10847 A12 2.10190 0.00075 0.00344 0.00076 0.00422 2.10612 A13 2.11082 0.00040 0.00498 0.00113 0.00593 2.11675 A14 2.06227 0.00157 0.00974 -0.00364 0.00600 2.06827 A15 2.10974 -0.00198 -0.01588 0.00221 -0.01377 2.09597 A16 2.09354 -0.00046 -0.00261 0.00302 0.00025 2.09379 A17 2.12511 -0.00381 -0.00119 -0.00586 -0.00693 2.11818 A18 2.06340 0.00431 0.00436 0.00249 0.00698 2.07038 A19 2.21786 -0.00276 -0.02067 0.00867 -0.01174 2.20612 A20 2.16723 0.00368 0.02452 -0.01168 0.01300 2.18024 A21 1.88920 -0.00080 -0.00109 0.00112 -0.00015 1.88905 A22 2.26511 -0.00062 -0.00337 -0.00020 -0.00344 2.26167 A23 1.89550 0.00056 0.00185 0.00069 0.00238 1.89787 A24 2.12234 0.00007 0.00160 -0.00051 0.00113 2.12347 A25 2.05411 0.00033 0.00006 0.00110 0.00113 2.05524 A26 2.12749 -0.00053 -0.00381 -0.00069 -0.00447 2.12303 A27 2.10137 0.00020 0.00394 -0.00044 0.00354 2.10491 A28 2.11994 -0.00030 -0.00132 -0.00046 -0.00179 2.11815 A29 2.07763 0.00010 0.00053 0.00048 0.00101 2.07865 A30 2.08560 0.00019 0.00081 -0.00002 0.00079 2.08639 A31 2.10466 -0.00020 0.00035 -0.00012 0.00024 2.10490 A32 2.08819 -0.00011 -0.00190 -0.00005 -0.00197 2.08622 A33 2.09030 0.00031 0.00159 0.00019 0.00176 2.09206 A34 2.07858 -0.00009 -0.00127 0.00059 -0.00069 2.07788 A35 2.10249 0.00025 0.00244 -0.00109 0.00135 2.10384 A36 2.10205 -0.00015 -0.00111 0.00052 -0.00060 2.10146 A37 2.08650 0.00020 0.00078 -0.00056 0.00020 2.08670 A38 1.86806 0.00065 0.00208 -0.00060 0.00138 1.86944 A39 2.32837 -0.00084 -0.00263 0.00126 -0.00132 2.32704 A40 1.86878 0.00034 0.00019 0.00114 0.00127 1.87005 A41 2.32972 -0.00066 -0.00150 -0.00038 -0.00182 2.32790 A42 2.08428 0.00032 0.00117 -0.00066 0.00052 2.08480 A43 1.89855 -0.00059 0.00086 -0.00125 -0.00058 1.89797 A44 2.25255 0.00228 0.00358 -0.00082 0.00286 2.25541 A45 2.13187 -0.00170 -0.00536 0.00201 -0.00334 2.12853 A46 2.04980 0.00051 0.00375 -0.00208 0.00165 2.05145 A47 2.12028 0.00071 -0.00178 0.00273 0.00096 2.12124 A48 2.11303 -0.00121 -0.00190 -0.00065 -0.00254 2.11049 A49 2.11899 0.00003 -0.00144 0.00035 -0.00108 2.11791 A50 2.07451 0.00047 0.00467 -0.00039 0.00427 2.07878 A51 2.08968 -0.00050 -0.00324 0.00005 -0.00320 2.08648 A52 2.10528 0.00041 0.00064 0.00089 0.00154 2.10681 A53 2.08428 0.00009 0.00183 -0.00068 0.00113 2.08541 A54 2.09341 -0.00050 -0.00230 -0.00015 -0.00248 2.09093 A55 2.07554 0.00044 0.00132 -0.00046 0.00083 2.07638 A56 2.09886 0.00026 0.00285 -0.00030 0.00254 2.10139 A57 2.10853 -0.00069 -0.00397 0.00083 -0.00315 2.10539 A58 2.20395 -0.00114 -0.00977 0.00627 -0.00352 2.20044 A59 2.18035 0.00155 0.01290 -0.00548 0.00741 2.18775 A60 1.89884 -0.00041 -0.00309 -0.00078 -0.00384 1.89500 A61 2.25655 -0.00014 -0.00068 0.00014 -0.00062 2.25593 A62 1.89362 0.00052 0.00247 -0.00015 0.00230 1.89592 A63 2.13298 -0.00038 -0.00186 0.00005 -0.00183 2.13115 A64 2.04789 0.00055 0.00215 -0.00014 0.00201 2.04990 A65 2.12764 -0.00091 -0.00594 0.00001 -0.00594 2.12170 A66 2.10757 0.00037 0.00388 0.00015 0.00402 2.11159 A67 2.11947 -0.00028 -0.00134 0.00012 -0.00123 2.11825 A68 2.07808 0.00021 0.00137 -0.00012 0.00125 2.07933 A69 2.08563 0.00006 -0.00003 -0.00000 -0.00003 2.08561 A70 2.10762 -0.00010 -0.00001 -0.00008 -0.00010 2.10752 A71 2.08655 -0.00014 -0.00126 0.00001 -0.00125 2.08530 A72 2.08901 0.00023 0.00127 0.00007 0.00135 2.09036 A73 2.07830 -0.00013 -0.00112 -0.00026 -0.00137 2.07694 A74 2.10290 0.00009 0.00079 0.00054 0.00131 2.10421 A75 2.10197 0.00004 0.00034 -0.00027 0.00006 2.10203 A76 2.08008 0.00033 0.00218 0.00032 0.00248 2.08256 A77 1.86904 -0.00008 -0.00063 0.00052 -0.00012 1.86892 A78 2.33394 -0.00025 -0.00142 -0.00077 -0.00227 2.33167 A79 1.86693 0.00043 0.00142 -0.00013 0.00130 1.86823 A80 2.33700 -0.00097 -0.00438 0.00013 -0.00431 2.33268 A81 2.07918 0.00054 0.00303 0.00004 0.00306 2.08224 A82 1.89624 -0.00045 -0.00006 0.00056 0.00046 1.89671 A83 2.25403 0.00087 0.00168 -0.00054 0.00104 2.25507 A84 2.13286 -0.00042 -0.00165 0.00005 -0.00164 2.13122 A85 2.04945 0.00008 0.00055 0.00034 0.00091 2.05036 A86 2.12626 -0.00040 -0.00463 -0.00046 -0.00509 2.12117 A87 2.10744 0.00032 0.00410 0.00011 0.00420 2.11165 A88 2.11816 0.00004 -0.00005 -0.00031 -0.00037 2.11779 A89 2.07841 0.00011 0.00106 -0.00013 0.00093 2.07934 A90 2.08661 -0.00014 -0.00101 0.00044 -0.00056 2.08605 A91 2.10746 0.00004 0.00017 -0.00011 0.00005 2.10752 A92 2.08593 -0.00005 -0.00067 -0.00009 -0.00076 2.08517 A93 2.08979 0.00001 0.00050 0.00021 0.00071 2.09050 A94 2.07925 -0.00028 -0.00207 0.00000 -0.00206 2.07719 A95 2.10216 0.00005 0.00016 -0.00018 -0.00003 2.10213 A96 2.10177 0.00023 0.00192 0.00019 0.00209 2.10386 A97 2.18307 0.00565 0.01473 -0.02376 -0.00920 2.17387 A98 2.20089 -0.00416 -0.00958 0.01972 0.00984 2.21074 A99 1.89458 -0.00152 -0.00666 0.00195 -0.00479 1.88978 A100 2.23399 0.00653 0.02321 -0.00782 0.01536 2.24935 A101 1.90366 -0.00225 -0.00450 0.00096 -0.00352 1.90014 A102 2.14413 -0.00427 -0.01842 0.00705 -0.01139 2.13274 A103 2.04702 0.00089 0.00696 -0.00318 0.00379 2.05081 A104 2.09683 0.00343 0.02217 -0.00538 0.01678 2.11361 A105 2.13923 -0.00431 -0.02904 0.00858 -0.02047 2.11876 A106 2.11305 0.00097 0.00468 -0.00242 0.00227 2.11532 A107 2.07946 0.00001 -0.00066 0.00329 0.00263 2.08208 A108 2.09067 -0.00098 -0.00402 -0.00087 -0.00490 2.08578 A109 2.11109 -0.00000 -0.00551 0.00387 -0.00164 2.10945 A110 2.08224 0.00026 0.00402 -0.00172 0.00230 2.08454 A111 2.08971 -0.00025 0.00158 -0.00214 -0.00056 2.08914 A112 2.07565 0.00084 0.00123 -0.00001 0.00122 2.07687 A113 2.10662 -0.00095 -0.00187 -0.00126 -0.00313 2.10349 A114 2.10086 0.00011 0.00065 0.00126 0.00191 2.10276 A115 2.07455 0.00159 0.01144 -0.00535 0.00609 2.08064 A116 1.86453 0.00133 0.00481 -0.00199 0.00281 1.86734 A117 2.34389 -0.00293 -0.01656 0.00733 -0.00924 2.33465 A118 1.86742 0.00105 0.00248 -0.00042 0.00206 1.86948 A119 2.33480 -0.00164 -0.00888 0.00278 -0.00612 2.32868 A120 2.08089 0.00060 0.00646 -0.00235 0.00413 2.08501 A121 1.89382 0.00139 0.00393 -0.00085 0.00311 1.89693 A122 2.26021 -0.00094 0.00100 -0.00003 0.00086 2.26107 A123 2.12916 -0.00045 -0.00510 0.00087 -0.00427 2.12489 A124 2.05060 0.00073 0.00350 0.00038 0.00391 2.05451 A125 2.12766 -0.00108 -0.00355 -0.00231 -0.00588 2.12178 A126 2.10432 0.00037 0.00065 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-0.00009 -0.01374 -0.00268 -0.01640 -0.01056 D148 3.13944 0.00001 -0.00677 -0.00324 -0.01001 3.12943 D149 -0.00405 0.00006 0.00745 0.00100 0.00845 0.00440 D150 3.13885 0.00002 0.00447 0.00014 0.00461 -3.13973 D151 -3.13773 -0.00004 0.00057 0.00157 0.00214 -3.13559 D152 0.00516 -0.00007 -0.00240 0.00070 -0.00170 0.00346 D153 0.00126 -0.00004 0.00073 0.00052 0.00125 0.00251 D154 -3.13878 -0.00008 -0.00312 -0.00036 -0.00347 3.14093 D155 3.14154 -0.00000 0.00372 0.00139 0.00511 -3.13653 D156 0.00151 -0.00005 -0.00013 0.00051 0.00038 0.00189 D157 -0.00006 0.00004 -0.00295 -0.00042 -0.00337 -0.00343 D158 -3.13705 -0.00012 -0.00912 -0.00252 -0.01164 3.13449 D159 3.13997 0.00009 0.00091 0.00046 0.00137 3.14134 D160 0.00298 -0.00007 -0.00526 -0.00164 -0.00691 -0.00393 D161 -0.01156 -0.00040 -0.01822 -0.01583 -0.03374 -0.04530 D162 3.07364 -0.00028 -0.01285 -0.01181 -0.02428 3.04936 D163 -3.05489 0.00015 -0.00247 0.00479 0.00219 -3.05270 D164 0.03031 0.00027 0.00289 0.00882 0.01165 0.04196 D165 -3.08057 -0.00023 0.01626 0.01541 0.03203 -3.04854 D166 0.06231 -0.00009 0.03453 0.02212 0.05696 0.11927 D167 -0.03851 -0.00009 0.00232 -0.00858 -0.00625 -0.04475 D168 3.10438 0.00005 0.02059 -0.00187 0.01868 3.12305 D169 3.11856 -0.00004 -0.00260 0.00549 0.00294 3.12150 D170 -0.00831 -0.00020 -0.01549 0.00378 -0.01163 -0.01994 D171 0.04042 -0.00030 -0.00921 0.00122 -0.00803 0.03239 D172 -3.08645 -0.00046 -0.02211 -0.00048 -0.02260 -3.10905 D173 -3.13250 -0.00016 0.00379 -0.00475 -0.00100 -3.13350 D174 -0.01041 -0.00041 -0.00709 -0.00547 -0.01252 -0.02293 D175 -0.04380 0.00037 0.01025 -0.00154 0.00873 -0.03507 D176 3.07828 0.00012 -0.00063 -0.00226 -0.00279 3.07549 D177 -0.00890 -0.00006 0.00066 -0.00047 0.00018 -0.00872 D178 3.13721 -0.00002 -0.00034 -0.00112 -0.00148 3.13572 D179 3.11759 0.00018 0.01394 0.00115 0.01514 3.13272 D180 -0.01949 0.00022 0.01294 0.00050 0.01348 -0.00602 D181 -0.01879 0.00020 0.00628 0.00034 0.00662 -0.01217 D182 3.14137 0.00002 -0.00058 -0.00062 -0.00120 3.14017 D183 3.11827 0.00016 0.00730 0.00100 0.00830 3.12657 D184 -0.00477 -0.00001 0.00044 0.00005 0.00049 -0.00428 D185 0.01559 -0.00011 -0.00517 -0.00067 -0.00585 0.00974 D186 -3.11491 -0.00010 -0.00541 0.00032 -0.00508 -3.11998 D187 3.13855 0.00007 0.00173 0.00029 0.00201 3.14056 D188 0.00805 0.00008 0.00150 0.00128 0.00279 0.01083 D189 0.01442 -0.00007 -0.00253 0.00114 -0.00136 0.01307 D190 -3.10108 0.00019 0.01132 0.00231 0.01364 -3.08743 D191 -3.13822 -0.00009 -0.00231 0.00013 -0.00216 -3.14039 D192 0.02946 0.00017 0.01154 0.00130 0.01284 0.04230 D193 -0.01300 0.00035 0.00833 0.00024 0.00853 -0.00447 D194 -3.14059 0.00018 0.00115 -0.00086 0.00030 -3.14029 D195 3.10472 0.00013 -0.00416 -0.00088 -0.00510 3.09962 D196 -0.02286 -0.00004 -0.01134 -0.00198 -0.01333 -0.03620 D197 0.03157 -0.00012 -0.00648 0.00507 -0.00137 0.03020 D198 -3.11120 -0.00025 -0.02303 -0.00103 -0.02396 -3.13516 D199 -3.12162 0.00000 -0.00060 0.00603 0.00541 -3.11621 D200 0.01880 -0.00013 -0.01715 -0.00008 -0.01719 0.00161 D201 3.12164 0.00010 0.00732 0.00108 0.00833 3.12998 D202 -0.01244 0.00003 0.00178 0.00012 0.00185 -0.01060 D203 -0.00460 -0.00009 -0.00053 -0.00014 -0.00068 -0.00528 D204 -3.13868 -0.00016 -0.00607 -0.00110 -0.00716 3.13734 D205 3.12293 0.00006 0.00060 -0.00688 -0.00625 3.11668 D206 -0.05597 0.00072 0.03879 -0.00661 0.03218 -0.02379 D207 -0.01722 0.00023 0.02092 0.00062 0.02151 0.00429 D208 3.08707 0.00088 0.05912 0.00089 0.05994 -3.13618 D209 0.00198 -0.00012 -0.00760 -0.00100 -0.00857 -0.00659 D210 3.13833 0.00005 -0.00153 0.00176 0.00025 3.13859 D211 -3.10284 -0.00073 -0.04526 -0.00117 -0.04646 3.13388 D212 0.03352 -0.00056 -0.03919 0.00159 -0.03764 -0.00412 D213 0.01179 -0.00010 -0.00958 0.00081 -0.00877 0.00303 D214 -3.14060 0.00011 0.00091 0.00265 0.00355 -3.13706 D215 -3.12455 -0.00026 -0.01566 -0.00196 -0.01762 3.14102 D216 0.00624 -0.00006 -0.00518 -0.00012 -0.00531 0.00093 D217 -0.01023 0.00019 0.01351 -0.00021 0.01328 0.00305 D218 3.12386 0.00026 0.01904 0.00076 0.01976 -3.13956 D219 -3.14101 -0.00001 0.00300 -0.00205 0.00095 -3.14005 D220 -0.00691 0.00006 0.00853 -0.00108 0.00743 0.00052 D221 0.03482 -0.00029 0.00456 -0.00015 0.00443 0.03925 D222 3.12151 0.00009 0.01844 0.00470 0.02321 -3.13847 D223 -3.07641 -0.00074 -0.02321 -0.00677 -0.02998 -3.10639 D224 0.01028 -0.00036 -0.00932 -0.00193 -0.01120 -0.00092 D225 3.13936 0.00043 0.00275 -0.00084 0.00197 3.14133 D226 0.00843 0.00058 0.03015 0.00347 0.03371 0.04214 D227 -0.03421 0.00098 0.03210 0.00596 0.03802 0.00381 D228 3.11805 0.00113 0.05949 0.01028 0.06976 -3.09538 D229 3.11620 0.00004 0.00239 -0.00001 0.00235 3.11855 D230 -0.03748 0.00039 0.02337 0.00312 0.02649 -0.01099 D231 0.03587 -0.00045 -0.01339 -0.00554 -0.01893 0.01694 D232 -3.11781 -0.00010 0.00760 -0.00241 0.00521 -3.11260 D233 -3.13031 -0.00001 0.00415 0.00164 0.00587 -3.12444 D234 0.01683 -0.00038 -0.01631 -0.00276 -0.01907 -0.00223 D235 -0.03890 0.00044 0.01732 0.00622 0.02355 -0.01536 D236 3.10824 0.00007 -0.00315 0.00183 -0.00138 3.10686 D237 -0.01275 0.00018 0.00490 0.00143 0.00637 -0.00638 D238 3.12866 0.00029 0.00842 0.00352 0.01197 3.14063 D239 3.14077 -0.00017 -0.01581 -0.00167 -0.01746 3.12330 D240 -0.00101 -0.00005 -0.01229 0.00042 -0.01186 -0.01287 D241 -0.00725 0.00005 -0.00063 0.00192 0.00130 -0.00594 D242 3.12953 0.00025 0.01162 0.00363 0.01524 -3.13842 D243 3.13453 -0.00007 -0.00417 -0.00019 -0.00432 3.13021 D244 -0.01188 0.00014 0.00808 0.00153 0.00961 -0.00227 D245 0.00467 -0.00006 0.00434 -0.00128 0.00303 0.00771 D246 -3.12676 -0.00002 -0.00042 -0.00024 -0.00070 -3.12746 D247 -3.13210 -0.00027 -0.00795 -0.00300 -0.01094 3.14015 D248 0.01966 -0.00022 -0.01271 -0.00196 -0.01468 0.00498 D249 0.01761 -0.00015 -0.01228 -0.00261 -0.01493 0.00268 D250 -3.13132 0.00035 0.01460 0.00322 0.01777 -3.11355 D251 -3.13407 -0.00020 -0.00758 -0.00364 -0.01125 3.13787 D252 0.00018 0.00030 0.01930 0.00219 0.02146 0.02164 D253 -0.03723 0.00092 0.03544 0.00633 0.04174 0.00451 D254 -3.13815 -0.00006 -0.02014 -0.00605 -0.02615 3.11889 D255 3.11106 0.00046 0.01099 0.00101 0.01202 3.12308 D256 0.01014 -0.00053 -0.04458 -0.01137 -0.05587 -0.04573 D257 0.04410 -0.00116 -0.04169 -0.00751 -0.04925 -0.00515 D258 -3.10724 -0.00126 -0.06627 -0.01146 -0.07779 3.09816 D259 -3.13142 -0.00040 0.00476 0.00276 0.00758 -3.12384 D260 0.00043 -0.00050 -0.01982 -0.00118 -0.02096 -0.02053 D261 3.09910 0.00125 0.06323 0.01382 0.07703 -3.10705 D262 -0.04243 0.00094 0.05866 0.01046 0.06910 0.02667 D263 0.00219 0.00017 0.00215 0.00024 0.00237 0.00457 D264 -3.13934 -0.00013 -0.00243 -0.00312 -0.00556 3.13829 D265 3.13081 0.00025 -0.01074 -0.00369 -0.01443 3.11638 D266 -0.03835 0.00093 0.02572 -0.00006 0.02568 -0.01268 D267 0.00112 0.00039 0.01957 0.00110 0.02063 0.02175 D268 3.11514 0.00108 0.05602 0.00474 0.06074 -3.10731 D269 -0.00537 0.00002 -0.00221 -0.00012 -0.00233 -0.00770 D270 3.12875 0.00024 0.00859 0.00302 0.01162 3.14037 D271 -3.11943 -0.00071 -0.03852 -0.00373 -0.04226 3.12149 D272 0.01468 -0.00048 -0.02772 -0.00059 -0.02831 -0.01363 D273 0.00818 -0.00033 -0.01517 -0.00080 -0.01596 -0.00779 D274 3.13043 0.00032 0.01075 0.00396 0.01471 -3.13805 D275 -3.12588 -0.00056 -0.02606 -0.00396 -0.03001 3.12730 D276 -0.00362 0.00009 -0.00013 0.00080 0.00066 -0.00296 D277 -0.00639 0.00022 0.01490 0.00072 0.01562 0.00922 D278 3.13513 0.00054 0.01949 0.00410 0.02357 -3.12448 D279 -3.12862 -0.00043 -0.01108 -0.00404 -0.01512 3.13944 D280 0.01291 -0.00012 -0.00649 -0.00066 -0.00717 0.00574 Item Value Threshold Converged? Maximum Force 0.007213 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 1.215629 0.001800 NO RMS Displacement 0.317056 0.001200 NO Predicted change in Energy=-9.827186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667243 0.016121 0.001333 2 6 0 -0.063080 1.208166 -0.194343 3 6 0 -1.468152 1.177489 -0.205794 4 6 0 -2.171152 -0.013404 0.004275 5 6 0 -1.444485 -1.190553 0.209124 6 6 0 -0.038162 -1.192926 0.192138 7 7 0 0.637178 -2.407169 0.420890 8 6 0 0.607223 -3.546714 -0.402548 9 6 0 0.040658 -3.715803 -1.661680 10 6 0 0.174863 -4.957584 -2.270135 11 6 0 0.863202 -6.005403 -1.644729 12 6 0 1.430912 -5.828647 -0.390442 13 6 0 1.303073 -4.591381 0.243327 14 6 0 1.751599 -4.078622 1.520023 15 6 0 1.320436 -2.737463 1.604436 16 6 0 1.527790 -1.968442 2.743383 17 6 0 2.216041 -2.556110 3.799655 18 6 0 2.674694 -3.877191 3.725178 19 6 0 2.441140 -4.646483 2.592295 20 1 0 2.781457 -5.673831 2.542932 21 1 0 3.209893 -4.303827 4.564630 22 1 0 2.396242 -1.977843 4.697932 23 1 0 1.167337 -0.950182 2.812332 24 1 0 1.966203 -6.638467 0.090682 25 1 0 0.953170 -6.960413 -2.147784 26 1 0 -0.261914 -5.114580 -3.249102 27 1 0 -0.488695 -2.913874 -2.157945 28 6 0 -2.159420 -2.387133 0.526155 29 7 0 -2.740677 -3.341326 0.799086 30 7 0 -3.582909 -0.028173 0.010665 31 6 0 -4.407662 0.372124 1.070803 32 6 0 -4.054905 0.840333 2.331657 33 6 0 -5.085555 1.158202 3.208672 34 6 0 -6.429546 1.007858 2.840175 35 6 0 -6.771627 0.530804 1.581868 36 6 0 -5.754989 0.205384 0.681953 37 6 0 -5.746381 -0.317370 -0.668001 38 6 0 -4.394335 -0.451427 -1.051119 39 6 0 -4.024982 -0.913445 -2.309764 40 6 0 -5.043369 -1.257542 -3.190904 41 6 0 -6.392183 -1.138928 -2.828359 42 6 0 -6.751006 -0.668664 -1.572090 43 1 0 -7.794771 -0.572134 -1.297744 44 1 0 -7.161327 -1.415174 -3.539192 45 1 0 -4.785996 -1.622294 -4.178030 46 1 0 -2.985396 -1.002086 -2.597625 47 1 0 -7.811477 0.408779 1.302870 48 1 0 -7.208211 1.264194 3.548099 49 1 0 -4.841688 1.527850 4.197363 50 1 0 -3.018947 0.954492 2.624350 51 6 0 -2.201909 2.363348 -0.519778 52 7 0 -2.796878 3.307400 -0.798152 53 7 0 0.583720 2.438499 -0.429332 54 6 0 1.251779 2.772426 -1.617613 55 6 0 1.460811 1.993226 -2.749548 56 6 0 2.140534 2.575735 -3.813501 57 6 0 2.587993 3.901610 -3.750016 58 6 0 2.352193 4.680267 -2.623725 59 6 0 1.669544 4.118515 -1.543608 60 6 0 1.211126 4.634301 -0.271319 61 6 0 0.525621 3.584556 0.380255 62 6 0 -0.051275 3.754653 1.634517 63 6 0 0.062356 5.003075 2.234223 64 6 0 0.740557 6.055088 1.604935 65 6 0 1.318007 5.877381 0.354884 66 1 0 1.843622 6.691858 -0.129028 67 1 0 0.814794 7.014930 2.101365 68 1 0 -0.381109 5.161400 3.210018 69 1 0 -0.571248 2.947433 2.132959 70 1 0 2.683227 5.711197 -2.588440 71 1 0 3.115837 4.326326 -4.595145 72 1 0 2.324198 1.992882 -4.708006 73 1 0 1.106197 0.970648 -2.798345 74 7 0 2.079426 0.022838 0.010076 75 6 0 2.911028 -0.610464 -0.934942 76 6 0 2.572906 -1.326931 -2.078249 77 6 0 3.605176 -1.830353 -2.860554 78 6 0 4.947437 -1.621183 -2.520482 79 6 0 5.280716 -0.893383 -1.387246 80 6 0 4.258872 -0.380502 -0.585789 81 6 0 4.255554 0.424822 0.614202 82 6 0 2.905793 0.652406 0.957742 83 6 0 2.560071 1.358365 2.103219 84 6 0 3.587356 1.860574 2.893419 85 6 0 4.931961 1.657915 2.557914 86 6 0 5.273025 0.936107 1.422518 87 1 0 6.312112 0.764205 1.168936 88 1 0 5.708996 2.059666 3.196757 89 1 0 3.337597 2.414966 3.790347 90 1 0 1.528191 1.507176 2.385168 91 1 0 6.318318 -0.718976 -1.128952 92 1 0 5.728842 -2.024423 -3.153065 93 1 0 3.361803 -2.391967 -3.754679 94 1 0 1.543045 -1.483216 -2.364290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531883 0.0437630 0.0332846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8735.5718043643 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8735.5536641509 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.001970 -0.000434 -0.005242 Ang= 0.64 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999492 0.021971 0.010996 -0.020292 Ang= 3.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160264443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 7142. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2577 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 9.02D-15 for 4683 4575. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49703630 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918124 -0.001134701 -0.000956881 2 6 -0.001691803 0.000409118 -0.002088781 3 6 0.002251086 -0.001532636 0.000234058 4 6 -0.000683267 0.000530067 -0.000732244 5 6 0.001512378 0.001314094 -0.000355834 6 6 -0.000780496 0.001188026 0.001227779 7 7 -0.001269748 -0.000672298 -0.001525601 8 6 0.000609637 -0.000469962 -0.000446225 9 6 0.000465077 0.000038387 -0.000126355 10 6 0.000007042 -0.000170122 0.000103306 11 6 -0.000101605 -0.000051086 0.000000753 12 6 -0.000242761 -0.000065090 -0.000038861 13 6 -0.000019486 0.000556380 -0.000011857 14 6 -0.000355150 -0.000130362 0.000039921 15 6 0.001085594 -0.000415661 0.000474063 16 6 -0.000011855 -0.000099980 -0.000541956 17 6 0.000509810 0.000793458 0.000432237 18 6 -0.000237229 -0.000660390 0.000306003 19 6 -0.000258462 0.000304757 -0.000279212 20 1 -0.000067397 -0.000257587 -0.000111302 21 1 -0.000049852 -0.000180203 -0.000215606 22 1 -0.000056469 0.000087100 -0.000126489 23 1 -0.000205742 -0.001051492 -0.000412863 24 1 -0.000088510 -0.000153979 -0.000196942 25 1 0.000007621 -0.000212190 0.000036852 26 1 0.000058472 0.000019629 0.000160236 27 1 0.000467954 0.000513787 0.000175047 28 6 -0.001950859 0.001584197 0.000990217 29 7 0.001680443 -0.002455424 -0.000905179 30 7 -0.000957952 -0.000362132 0.000981092 31 6 -0.000564135 -0.000264528 0.000117997 32 6 -0.000093544 0.000400579 -0.000164571 33 6 -0.000113313 0.000041543 -0.000005128 34 6 0.000064082 0.000036050 -0.000029434 35 6 -0.000027579 -0.000103821 -0.000011140 36 6 0.000263250 -0.000241254 0.000043808 37 6 0.000371881 0.000136627 0.000006418 38 6 -0.000320239 0.000493254 0.000010649 39 6 0.000035585 -0.000065573 0.000126076 40 6 -0.000068275 -0.000016141 -0.000016818 41 6 0.000071419 -0.000034056 -0.000039565 42 6 -0.000009433 0.000103259 -0.000079820 43 1 0.000199182 -0.000012025 -0.000043006 44 1 0.000169553 -0.000048019 0.000124986 45 1 -0.000019540 -0.000081348 0.000190275 46 1 -0.000254798 -0.000071425 0.000105407 47 1 0.000200635 0.000027169 0.000033248 48 1 0.000152358 0.000056778 -0.000142286 49 1 -0.000047602 0.000064498 -0.000225185 50 1 -0.000139267 0.000053032 -0.000036605 51 6 -0.001187491 -0.002305978 -0.000394241 52 7 0.001837685 0.002586538 0.000664524 53 7 -0.000049550 -0.001212536 0.001526302 54 6 -0.000503014 -0.000244030 0.000072613 55 6 0.000024205 -0.000343998 -0.000279170 56 6 0.000466876 -0.000471201 -0.000515757 57 6 -0.000340318 0.000782897 -0.000139778 58 6 0.000008887 0.000011155 0.000373608 59 6 0.000233713 -0.000571330 0.000278337 60 6 0.000413659 -0.000483902 -0.000285876 61 6 -0.000917205 0.000819082 -0.000562532 62 6 0.000034225 0.000047895 -0.000028042 63 6 -0.000010267 -0.000087536 -0.000148425 64 6 -0.000142449 0.000074536 0.000147416 65 6 -0.000089211 0.000152944 0.000044558 66 1 -0.000135387 0.000141459 0.000189208 67 1 0.000013274 0.000195938 -0.000032380 68 1 0.000130163 0.000004484 -0.000091690 69 1 0.000258046 -0.000223615 -0.000228979 70 1 -0.000106047 0.000264790 0.000001338 71 1 -0.000109694 0.000127608 0.000186813 72 1 0.000049732 -0.000194883 0.000111464 73 1 -0.000910109 0.001555374 0.001534007 74 7 -0.001537536 -0.000637276 0.002484616 75 6 0.000287682 -0.000219614 -0.000189299 76 6 0.000022978 0.000644124 -0.000260417 77 6 0.000509711 -0.000024849 0.000289398 78 6 -0.000303357 -0.000003976 0.000001038 79 6 -0.000079552 0.000230681 -0.000337501 80 6 0.000155923 0.000813952 0.000397160 81 6 -0.000283139 -0.000701095 -0.000430108 82 6 0.000282720 0.000514397 0.000216755 83 6 -0.000263991 0.000786751 -0.000693362 84 6 0.000575394 0.000047283 -0.000234290 85 6 -0.000240497 -0.000136309 0.000074344 86 6 0.000500270 -0.000105764 0.000125431 87 1 -0.000344247 -0.000020112 0.000056272 88 1 -0.000185541 0.000175939 -0.000028719 89 1 -0.000020302 0.000105499 -0.000036327 90 1 0.000655752 0.000332931 -0.000129279 91 1 -0.000306040 0.000023664 -0.000059168 92 1 -0.000157686 -0.000163318 0.000040340 93 1 0.000085723 -0.000107104 0.000045091 94 1 0.000261201 0.000080202 0.000190020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586538 RMS 0.000623894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278942 RMS 0.000616315 Search for a local minimum. Step number 47 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 47 36 DE= 3.68D-04 DEPred=-9.83D-05 R=-3.75D+00 Trust test=-3.75D+00 RLast= 1.39D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 ITU= 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98691. Iteration 1 RMS(Cart)= 0.05118588 RMS(Int)= 0.00028846 Iteration 2 RMS(Cart)= 0.00097195 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66755 -0.00029 -0.00018 0.00000 -0.00018 2.66737 R2 2.66967 0.00111 -0.00237 0.00000 -0.00237 2.66730 R3 2.66872 0.00037 0.00274 0.00000 0.00274 2.67146 R4 2.65592 0.00173 0.00516 0.00000 0.00516 2.66108 R5 2.66397 0.00145 0.00133 0.00000 0.00133 2.66530 R6 2.64330 -0.00148 -0.00288 0.00000 -0.00288 2.64042 R7 2.70122 0.00062 0.00158 0.00000 0.00158 2.70280 R8 2.64270 -0.00062 -0.00241 0.00000 -0.00241 2.64029 R9 2.66801 -0.00109 -0.00131 0.00000 -0.00131 2.66670 R10 2.65776 0.00065 0.00277 0.00000 0.00277 2.66053 R11 2.70135 0.00057 0.00136 0.00000 0.00136 2.70270 R12 2.66096 0.00225 0.00435 0.00000 0.00435 2.66530 R13 2.65741 0.00016 0.00203 0.00000 0.00203 2.65943 R14 2.65688 0.00081 -0.00194 0.00000 -0.00194 2.65494 R15 2.62869 0.00043 0.00097 0.00000 0.00097 2.62966 R16 2.66759 -0.00019 -0.00035 0.00000 -0.00035 2.66724 R17 2.62546 0.00046 0.00110 0.00000 0.00110 2.62656 R18 2.04369 0.00069 0.00163 0.00000 0.00163 2.04531 R19 2.64755 0.00042 0.00090 0.00000 0.00090 2.64845 R20 2.04737 0.00017 0.00046 0.00000 0.00046 2.04783 R21 2.62310 0.00025 0.00035 0.00000 0.00035 2.62344 R22 2.04685 0.00020 0.00056 0.00000 0.00056 2.04741 R23 2.63807 0.00017 0.00057 0.00000 0.00057 2.63864 R24 2.04739 0.00025 0.00065 0.00000 0.00065 2.04804 R25 2.73459 -0.00035 -0.00050 0.00000 -0.00050 2.73409 R26 2.66695 0.00054 0.00031 0.00000 0.00031 2.66726 R27 2.63730 0.00038 0.00113 0.00000 0.00113 2.63843 R28 2.62637 0.00033 0.00018 0.00000 0.00018 2.62655 R29 2.62852 -0.00035 -0.00169 0.00000 -0.00169 2.62683 R30 2.04539 -0.00104 -0.00206 0.00000 -0.00206 2.04333 R31 2.64640 0.00046 0.00203 0.00000 0.00203 2.64843 R32 2.04734 0.00016 0.00044 0.00000 0.00044 2.04778 R33 2.62514 -0.00050 -0.00098 0.00000 -0.00098 2.62416 R34 2.04679 0.00026 0.00068 0.00000 0.00068 2.04747 R35 2.04728 0.00026 0.00076 0.00000 0.00076 2.04803 R36 2.17346 0.00310 0.00252 0.00000 0.00252 2.17598 R37 2.64855 -0.00004 -0.00040 0.00000 -0.00040 2.64815 R38 2.64895 0.00021 -0.00082 0.00000 -0.00082 2.64813 R39 2.62761 0.00051 0.00103 0.00000 0.00103 2.62864 R40 2.66866 0.00028 0.00085 0.00000 0.00085 2.66952 R41 2.62695 0.00017 0.00022 0.00000 0.00022 2.62717 R42 2.04572 0.00015 0.00031 0.00000 0.00031 2.04603 R43 2.64879 0.00028 0.00066 0.00000 0.00066 2.64945 R44 2.04721 0.00024 0.00065 0.00000 0.00065 2.04787 R45 2.62389 0.00030 0.00052 0.00000 0.00052 2.62441 R46 2.04683 0.00022 0.00059 0.00000 0.00059 2.04742 R47 2.63838 0.00027 0.00056 0.00000 0.00056 2.63894 R48 2.04756 0.00020 0.00057 0.00000 0.00057 2.04813 R49 2.73568 0.00016 0.00028 0.00000 0.00028 2.73597 R50 2.66765 0.00064 0.00181 0.00000 0.00181 2.66945 R51 2.63890 0.00009 0.00005 0.00000 0.00005 2.63895 R52 2.62806 0.00040 0.00062 0.00000 0.00062 2.62868 R53 2.62660 0.00026 0.00057 0.00000 0.00057 2.62717 R54 2.04533 0.00028 0.00076 0.00000 0.00076 2.04608 R55 2.64886 0.00031 0.00061 0.00000 0.00061 2.64947 R56 2.04728 0.00021 0.00058 0.00000 0.00058 2.04787 R57 2.62401 0.00017 0.00041 0.00000 0.00041 2.62442 R58 2.04683 0.00021 0.00059 0.00000 0.00059 2.04742 R59 2.04757 0.00020 0.00056 0.00000 0.00056 2.04813 R60 2.17336 0.00323 0.00262 0.00000 0.00262 2.17598 R61 2.65224 0.00279 0.00313 0.00000 0.00313 2.65537 R62 2.65387 0.00118 0.00593 0.00000 0.00593 2.65980 R63 2.62674 0.00089 -0.00034 0.00000 -0.00034 2.62640 R64 2.66710 0.00077 0.00040 0.00000 0.00040 2.66750 R65 2.62756 -0.00016 -0.00064 0.00000 -0.00064 2.62692 R66 2.04737 -0.00171 -0.00457 0.00000 -0.00457 2.04279 R67 2.64710 0.00020 0.00117 0.00000 0.00117 2.64826 R68 2.04718 0.00019 0.00061 0.00000 0.00061 2.04780 R69 2.62559 -0.00088 -0.00149 0.00000 -0.00149 2.62410 R70 2.04688 0.00025 0.00057 0.00000 0.00057 2.04746 R71 2.63766 0.00038 0.00069 0.00000 0.00069 2.63835 R72 2.04723 0.00029 0.00082 0.00000 0.00082 2.04805 R73 2.73515 -0.00046 -0.00121 0.00000 -0.00121 2.73394 R74 2.67009 -0.00082 -0.00328 0.00000 -0.00328 2.66681 R75 2.63805 0.00019 0.00057 0.00000 0.00057 2.63862 R76 2.62863 0.00048 0.00094 0.00000 0.00094 2.62958 R77 2.62605 0.00022 0.00058 0.00000 0.00058 2.62663 R78 2.04442 0.00040 0.00097 0.00000 0.00097 2.04539 R79 2.64743 0.00030 0.00096 0.00000 0.00096 2.64839 R80 2.04746 0.00014 0.00035 0.00000 0.00035 2.04781 R81 2.62370 -0.00001 -0.00025 0.00000 -0.00025 2.62345 R82 2.04689 0.00019 0.00052 0.00000 0.00052 2.04740 R83 2.04738 0.00026 0.00066 0.00000 0.00066 2.04804 R84 2.66290 -0.00091 -0.00493 0.00000 -0.00493 2.65797 R85 2.65727 0.00043 0.00057 0.00000 0.00057 2.65784 R86 2.62856 -0.00034 -0.00009 0.00000 -0.00009 2.62847 R87 2.66677 0.00029 0.00066 0.00000 0.00066 2.66743 R88 2.62598 0.00012 0.00029 0.00000 0.00029 2.62627 R89 2.04130 0.00029 0.00145 0.00000 0.00145 2.04275 R90 2.64634 0.00076 0.00193 0.00000 0.00193 2.64827 R91 2.04763 0.00011 0.00028 0.00000 0.00028 2.04791 R92 2.62188 0.00047 0.00117 0.00000 0.00117 2.62305 R93 2.04698 0.00020 0.00056 0.00000 0.00056 2.04754 R94 2.63855 0.00007 0.00018 0.00000 0.00018 2.63873 R95 2.04733 0.00031 0.00085 0.00000 0.00085 2.04818 R96 2.73099 0.00028 0.00058 0.00000 0.00058 2.73156 R97 2.66691 -0.00005 0.00084 0.00000 0.00084 2.66774 R98 2.63888 -0.00011 -0.00008 0.00000 -0.00008 2.63880 R99 2.62531 0.00136 0.00286 0.00000 0.00286 2.62817 R100 2.62661 -0.00005 -0.00034 0.00000 -0.00034 2.62627 R101 2.04092 0.00071 0.00167 0.00000 0.00167 2.04259 R102 2.64669 0.00056 0.00163 0.00000 0.00163 2.64832 R103 2.04773 0.00008 0.00020 0.00000 0.00020 2.04792 R104 2.62288 0.00031 0.00018 0.00000 0.00018 2.62306 R105 2.04694 0.00022 0.00060 0.00000 0.00060 2.04754 R106 2.04715 0.00035 0.00101 0.00000 0.00101 2.04817 A1 2.07498 0.00062 0.00501 0.00000 0.00501 2.07999 A2 2.11087 -0.00400 -0.00869 0.00000 -0.00869 2.10218 A3 2.09733 0.00338 0.00368 0.00000 0.00368 2.10101 A4 2.09431 -0.00047 -0.00422 0.00000 -0.00422 2.09009 A5 2.12085 -0.00041 0.00507 0.00000 0.00507 2.12592 A6 2.06733 0.00089 -0.00052 0.00000 -0.00052 2.06682 A7 2.11742 -0.00021 -0.00103 0.00000 -0.00103 2.11639 A8 2.09078 0.00086 0.00287 0.00000 0.00287 2.09365 A9 2.07295 -0.00064 -0.00137 0.00000 -0.00137 2.07158 A10 2.06860 0.00077 0.00328 0.00000 0.00328 2.07188 A11 2.10847 -0.00099 -0.00256 0.00000 -0.00256 2.10591 A12 2.10612 0.00023 -0.00072 0.00000 -0.00072 2.10540 A13 2.11675 0.00030 -0.00085 0.00000 -0.00085 2.11589 A14 2.06827 0.00063 0.00383 0.00000 0.00383 2.07210 A15 2.09597 -0.00092 -0.00232 0.00000 -0.00232 2.09364 A16 2.09379 -0.00101 -0.00286 0.00000 -0.00286 2.09093 A17 2.11818 0.00319 0.00565 0.00000 0.00565 2.12383 A18 2.07038 -0.00218 -0.00251 0.00000 -0.00251 2.06787 A19 2.20612 -0.00273 -0.00912 0.00000 -0.00912 2.19699 A20 2.18024 0.00320 0.01174 0.00000 0.01174 2.19198 A21 1.88905 -0.00051 -0.00094 0.00000 -0.00094 1.88811 A22 2.26167 -0.00051 0.00001 0.00000 0.00001 2.26168 A23 1.89787 0.00036 -0.00049 0.00000 -0.00049 1.89739 A24 2.12347 0.00015 0.00049 0.00000 0.00049 2.12396 A25 2.05524 -0.00021 -0.00105 0.00000 -0.00105 2.05419 A26 2.12303 0.00001 0.00059 0.00000 0.00059 2.12362 A27 2.10491 0.00019 0.00046 0.00000 0.00046 2.10537 A28 2.11815 -0.00001 0.00044 0.00000 0.00044 2.11859 A29 2.07865 -0.00004 -0.00047 0.00000 -0.00047 2.07818 A30 2.08639 0.00005 0.00003 0.00000 0.00003 2.08642 A31 2.10490 -0.00000 0.00012 0.00000 0.00012 2.10502 A32 2.08622 0.00004 0.00004 0.00000 0.00004 2.08626 A33 2.09206 -0.00004 -0.00015 0.00000 -0.00015 2.09191 A34 2.07788 -0.00006 -0.00059 0.00000 -0.00059 2.07730 A35 2.10384 0.00011 0.00111 0.00000 0.00111 2.10496 A36 2.10146 -0.00005 -0.00053 0.00000 -0.00053 2.10093 A37 2.08670 0.00013 0.00059 0.00000 0.00059 2.08729 A38 1.86944 0.00018 0.00072 0.00000 0.00072 1.87016 A39 2.32704 -0.00031 -0.00133 0.00000 -0.00133 2.32572 A40 1.87005 -0.00008 -0.00106 0.00000 -0.00106 1.86899 A41 2.32790 -0.00041 0.00029 0.00000 0.00029 2.32819 A42 2.08480 0.00049 0.00066 0.00000 0.00066 2.08546 A43 1.89797 0.00003 0.00143 0.00000 0.00143 1.89941 A44 2.25541 0.00097 0.00077 0.00000 0.00077 2.25617 A45 2.12853 -0.00100 -0.00208 0.00000 -0.00208 2.12646 A46 2.05145 0.00055 0.00213 0.00000 0.00213 2.05358 A47 2.12124 0.00011 -0.00273 0.00000 -0.00273 2.11851 A48 2.11049 -0.00066 0.00060 0.00000 0.00060 2.11109 A49 2.11791 0.00016 -0.00037 0.00000 -0.00037 2.11754 A50 2.07878 -0.00007 0.00046 0.00000 0.00046 2.07925 A51 2.08648 -0.00009 -0.00009 0.00000 -0.00009 2.08639 A52 2.10681 -0.00027 -0.00087 0.00000 -0.00087 2.10594 A53 2.08541 0.00019 0.00071 0.00000 0.00071 2.08612 A54 2.09093 0.00008 0.00014 0.00000 0.00014 2.09106 A55 2.07638 0.00007 0.00050 0.00000 0.00050 2.07688 A56 2.10139 0.00007 0.00035 0.00000 0.00035 2.10174 A57 2.10539 -0.00014 -0.00087 0.00000 -0.00087 2.10452 A58 2.20044 -0.00134 -0.00632 0.00000 -0.00632 2.19412 A59 2.18775 0.00121 0.00562 0.00000 0.00562 2.19337 A60 1.89500 0.00014 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D175 -0.03507 -0.00004 0.00166 0.00000 0.00166 -0.03341 D176 3.07549 -0.00009 0.00213 0.00000 0.00212 3.07762 D177 -0.00872 -0.00004 0.00048 0.00000 0.00048 -0.00823 D178 3.13572 0.00003 0.00112 0.00000 0.00112 3.13685 D179 3.13272 -0.00020 -0.00097 0.00000 -0.00097 3.13176 D180 -0.00602 -0.00014 -0.00033 0.00000 -0.00033 -0.00635 D181 -0.01217 -0.00005 -0.00023 0.00000 -0.00023 -0.01240 D182 3.14017 0.00003 0.00060 0.00000 0.00060 3.14077 D183 3.12657 -0.00012 -0.00088 0.00000 -0.00088 3.12569 D184 -0.00428 -0.00004 -0.00005 0.00000 -0.00005 -0.00432 D185 0.00974 0.00007 0.00059 0.00000 0.00059 0.01033 D186 -3.11998 0.00005 -0.00041 0.00000 -0.00041 -3.12039 D187 3.14056 -0.00001 -0.00025 0.00000 -0.00025 3.14031 D188 0.01083 -0.00003 -0.00125 0.00000 -0.00125 0.00959 D189 0.01307 -0.00000 -0.00119 0.00000 -0.00119 0.01187 D190 -3.08743 -0.00001 -0.00212 0.00000 -0.00212 -3.08955 D191 -3.14039 0.00002 -0.00018 0.00000 -0.00018 -3.14057 D192 0.04230 0.00001 -0.00111 0.00000 -0.00111 0.04119 D193 -0.00447 0.00006 -0.00007 0.00000 -0.00007 -0.00455 D194 -3.14029 0.00000 0.00086 0.00000 0.00086 -3.13943 D195 3.09962 0.00009 0.00086 0.00000 0.00086 3.10048 D196 -0.03620 0.00003 0.00179 0.00000 0.00179 -0.03441 D197 0.03020 -0.00007 -0.00514 0.00000 -0.00514 0.02506 D198 -3.13516 -0.00007 0.00057 0.00000 0.00057 -3.13459 D199 -3.11621 -0.00003 -0.00594 0.00000 -0.00594 -3.12215 D200 0.00161 -0.00003 -0.00022 0.00000 -0.00023 0.00138 D201 3.12998 0.00006 -0.00089 0.00000 -0.00089 3.12909 D202 -0.01060 0.00007 -0.00004 0.00000 -0.00004 -0.01064 D203 -0.00528 -0.00001 0.00014 0.00000 0.00014 -0.00514 D204 3.13734 0.00000 0.00099 0.00000 0.00099 3.13833 D205 3.11668 0.00005 0.00676 0.00000 0.00676 3.12344 D206 -0.02379 -0.00002 0.00711 0.00000 0.00711 -0.01668 D207 0.00429 0.00004 -0.00026 0.00000 -0.00026 0.00402 D208 -3.13618 -0.00003 0.00008 0.00000 0.00008 -3.13609 D209 -0.00659 -0.00002 0.00084 0.00000 0.00084 -0.00575 D210 3.13859 -0.00007 -0.00179 0.00000 -0.00179 3.13680 D211 3.13388 0.00005 0.00050 0.00000 0.00050 3.13438 D212 -0.00412 -0.00000 -0.00213 0.00000 -0.00213 -0.00625 D213 0.00303 -0.00002 -0.00095 0.00000 -0.00095 0.00208 D214 -3.13706 -0.00003 -0.00259 0.00000 -0.00259 -3.13964 D215 3.14102 0.00004 0.00169 0.00000 0.00169 -3.14048 D216 0.00093 0.00002 0.00005 0.00000 0.00005 0.00098 D217 0.00305 0.00003 0.00042 0.00000 0.00042 0.00348 D218 -3.13956 0.00002 -0.00043 0.00000 -0.00043 -3.13999 D219 -3.14005 0.00005 0.00207 0.00000 0.00207 -3.13798 D220 0.00052 0.00004 0.00122 0.00000 0.00122 0.00174 D221 0.03925 0.00004 0.00020 0.00000 0.00020 0.03944 D222 -3.13847 -0.00011 -0.00442 0.00000 -0.00442 3.14030 D223 -3.10639 0.00042 0.00633 0.00000 0.00633 -3.10006 D224 -0.00092 0.00027 0.00171 0.00000 0.00171 0.00079 D225 3.14133 0.00001 0.00081 0.00000 0.00081 -3.14105 D226 0.04214 -0.00003 -0.00306 0.00000 -0.00306 0.03908 D227 0.00381 -0.00039 -0.00536 0.00000 -0.00536 -0.00155 D228 -3.09538 -0.00042 -0.00923 0.00000 -0.00923 -3.10461 D229 3.11855 0.00002 0.00007 0.00000 0.00007 3.11862 D230 -0.01099 0.00000 -0.00272 0.00000 -0.00272 -0.01371 D231 0.01694 0.00020 0.00527 0.00000 0.00527 0.02221 D232 -3.11260 0.00018 0.00247 0.00000 0.00247 -3.11013 D233 -3.12444 -0.00007 -0.00163 0.00000 -0.00163 -3.12607 D234 -0.00223 -0.00006 0.00247 0.00000 0.00247 0.00024 D235 -0.01536 -0.00022 -0.00589 0.00000 -0.00589 -0.02124 D236 3.10686 -0.00020 -0.00179 0.00000 -0.00179 3.10507 D237 -0.00638 -0.00005 -0.00137 0.00000 -0.00137 -0.00775 D238 3.14063 -0.00010 -0.00337 0.00000 -0.00337 3.13726 D239 3.12330 -0.00003 0.00139 0.00000 0.00139 3.12469 D240 -0.01287 -0.00008 -0.00061 0.00000 -0.00061 -0.01348 D241 -0.00594 -0.00010 -0.00192 0.00000 -0.00192 -0.00786 D242 -3.13842 -0.00007 -0.00340 0.00000 -0.00340 3.14137 D243 3.13021 -0.00004 0.00009 0.00000 0.00009 3.13030 D244 -0.00227 -0.00002 -0.00139 0.00000 -0.00139 -0.00365 D245 0.00771 0.00009 0.00135 0.00000 0.00135 0.00906 D246 -3.12746 0.00007 0.00027 0.00000 0.00027 -3.12719 D247 3.14015 0.00006 0.00283 0.00000 0.00283 -3.14020 D248 0.00498 0.00005 0.00175 0.00000 0.00175 0.00673 D249 0.00268 0.00006 0.00243 0.00000 0.00243 0.00512 D250 -3.11355 0.00004 -0.00291 0.00000 -0.00291 -3.11646 D251 3.13787 0.00008 0.00351 0.00000 0.00351 3.14138 D252 0.02164 0.00006 -0.00184 0.00000 -0.00184 0.01980 D253 0.00451 -0.00018 -0.00568 0.00000 -0.00568 -0.00117 D254 3.11889 0.00011 0.00563 0.00000 0.00563 3.12452 D255 3.12308 -0.00016 -0.00084 0.00000 -0.00084 3.12223 D256 -0.04573 0.00013 0.01047 0.00000 0.01047 -0.03526 D257 -0.00515 0.00035 0.00683 0.00000 0.00683 0.00168 D258 3.09816 0.00039 0.01036 0.00000 0.01036 3.10851 D259 -3.12384 0.00010 -0.00271 0.00000 -0.00271 -3.12655 D260 -0.02053 0.00014 0.00082 0.00000 0.00082 -0.01971 D261 -3.10705 -0.00039 -0.01265 0.00000 -0.01265 -3.11971 D262 0.02667 -0.00024 -0.00941 0.00000 -0.00941 0.01726 D263 0.00457 -0.00008 -0.00019 0.00000 -0.00019 0.00438 D264 3.13829 0.00008 0.00305 0.00000 0.00305 3.14134 D265 3.11638 -0.00007 0.00348 0.00000 0.00348 3.11986 D266 -0.01268 -0.00013 0.00043 0.00000 0.00043 -0.01224 D267 0.02175 -0.00010 -0.00075 0.00000 -0.00075 0.02099 D268 -3.10731 -0.00017 -0.00380 0.00000 -0.00380 -3.11111 D269 -0.00770 0.00001 0.00008 0.00000 0.00008 -0.00761 D270 3.14037 -0.00005 -0.00285 0.00000 -0.00285 3.13752 D271 3.12149 0.00007 0.00310 0.00000 0.00310 3.12460 D272 -0.01363 0.00001 0.00017 0.00000 0.00017 -0.01346 D273 -0.00779 0.00005 0.00055 0.00000 0.00055 -0.00724 D274 -3.13805 -0.00010 -0.00374 0.00000 -0.00374 3.14140 D275 3.12730 0.00012 0.00350 0.00000 0.00350 3.13080 D276 -0.00296 -0.00003 -0.00078 0.00000 -0.00078 -0.00374 D277 0.00922 -0.00001 -0.00048 0.00000 -0.00048 0.00874 D278 -3.12448 -0.00017 -0.00373 0.00000 -0.00373 -3.12821 D279 3.13944 0.00013 0.00382 0.00000 0.00382 -3.13992 D280 0.00574 -0.00002 0.00057 0.00000 0.00057 0.00631 Item Value Threshold Converged? Maximum Force 0.004279 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.246911 0.001800 NO RMS Displacement 0.051402 0.001200 NO Predicted change in Energy=-2.071461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662123 -0.002354 -0.004109 2 6 0 -0.049309 1.198713 -0.213077 3 6 0 -1.457181 1.181850 -0.237329 4 6 0 -2.172296 0.004045 -0.005618 5 6 0 -1.463050 -1.176321 0.230646 6 6 0 -0.055493 -1.198818 0.209799 7 7 0 0.601193 -2.423881 0.449096 8 6 0 0.544602 -3.564444 -0.373365 9 6 0 -0.053839 -3.730930 -1.618585 10 6 0 0.060108 -4.974411 -2.229028 11 6 0 0.758321 -6.025594 -1.619348 12 6 0 1.356367 -5.851222 -0.378695 13 6 0 1.249197 -4.612564 0.256844 14 6 0 1.725146 -4.104573 1.525193 15 6 0 1.299123 -2.762327 1.620500 16 6 0 1.528053 -1.999564 2.759638 17 6 0 2.231417 -2.591715 3.802183 18 6 0 2.686257 -3.914511 3.715522 19 6 0 2.431595 -4.678240 2.584059 20 1 0 2.766797 -5.707264 2.526514 21 1 0 3.232609 -4.346737 4.545339 22 1 0 2.427501 -2.017013 4.699701 23 1 0 1.171527 -0.981664 2.836724 24 1 0 1.897322 -6.663768 0.092165 25 1 0 0.830271 -6.982068 -2.123163 26 1 0 -0.401290 -5.129981 -3.197138 27 1 0 -0.590346 -2.925672 -2.103522 28 6 0 -2.191275 -2.359496 0.570180 29 7 0 -2.786014 -3.300200 0.865582 30 7 0 -3.583447 0.006445 -0.009276 31 6 0 -4.403511 0.417010 1.050294 32 6 0 -4.045193 0.887418 2.309361 33 6 0 -5.072011 1.220673 3.185348 34 6 0 -6.418005 1.084424 2.817361 35 6 0 -6.765829 0.607209 1.560387 36 6 0 -5.753152 0.266469 0.661216 37 6 0 -5.749987 -0.255041 -0.689404 38 6 0 -4.398555 -0.405312 -1.072190 39 6 0 -4.034177 -0.877172 -2.328994 40 6 0 -5.056819 -1.211667 -3.209380 41 6 0 -6.404551 -1.075262 -2.847833 42 6 0 -6.758377 -0.596907 -1.592960 43 1 0 -7.801377 -0.488772 -1.318870 44 1 0 -7.176981 -1.344765 -3.558169 45 1 0 -4.803890 -1.583730 -4.195264 46 1 0 -2.995341 -0.981034 -2.615976 47 1 0 -7.807509 0.498835 1.281412 48 1 0 -7.193814 1.352894 3.524399 49 1 0 -4.823752 1.591530 4.172871 50 1 0 -3.007792 0.990901 2.601520 51 6 0 -2.179923 2.368614 -0.576264 52 7 0 -2.770240 3.311855 -0.872453 53 7 0 0.611237 2.424914 -0.435299 54 6 0 1.319286 2.781407 -1.595494 55 6 0 1.561331 2.036687 -2.743726 56 6 0 2.273341 2.645830 -3.770557 57 6 0 2.724530 3.968005 -3.660080 58 6 0 2.457466 4.713921 -2.519672 59 6 0 1.742023 4.122934 -1.476542 60 6 0 1.253756 4.611910 -0.205500 61 6 0 0.545589 3.553689 0.402932 62 6 0 -0.063194 3.700552 1.645558 63 6 0 0.043380 4.935092 2.275257 64 6 0 0.744424 5.996442 1.686880 65 6 0 1.353215 5.841351 0.448894 66 1 0 1.896603 6.661639 -0.005450 67 1 0 0.810109 6.945587 2.205195 68 1 0 -0.426158 5.075477 3.241762 69 1 0 -0.602088 2.887403 2.114506 70 1 0 2.789835 5.742637 -2.443123 71 1 0 3.277651 4.413742 -4.478174 72 1 0 2.478929 2.084705 -4.674528 73 1 0 1.208944 1.019315 -2.840367 74 7 0 2.075762 -0.008267 -0.012171 75 6 0 2.891541 -0.642152 -0.966653 76 6 0 2.534318 -1.349918 -2.109516 77 6 0 3.554603 -1.857789 -2.904827 78 6 0 4.902706 -1.659235 -2.577531 79 6 0 5.254070 -0.936178 -1.445965 80 6 0 4.244479 -0.418486 -0.632005 81 6 0 4.258107 0.381509 0.571839 82 6 0 2.912870 0.618874 0.928095 83 6 0 2.581518 1.333562 2.074246 84 6 0 3.619623 1.833132 2.851559 85 6 0 4.960253 1.619869 2.503364 86 6 0 5.286042 0.890704 1.368068 87 1 0 6.322404 0.714437 1.104246 88 1 0 5.746490 2.022888 3.130582 89 1 0 3.382913 2.396163 3.746769 90 1 0 1.552598 1.493062 2.364428 91 1 0 6.296303 -0.770542 -1.198898 92 1 0 5.674642 -2.068416 -3.218375 93 1 0 3.297875 -2.415813 -3.797646 94 1 0 1.499258 -1.498197 -2.383694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532206 0.0437441 0.0332138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.6220604552 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.6039650853 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000026 -0.000005 -0.000067 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001944 0.000429 0.005174 Ang= -0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161406675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1848 284. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 9.59D-15 for 2794 2769. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740441 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086725 0.000054009 0.000049337 2 6 0.000066939 -0.000033933 -0.000016497 3 6 -0.000026296 -0.000007918 0.000031794 4 6 0.000016669 -0.000015169 0.000007988 5 6 -0.000046509 -0.000013752 -0.000015834 6 6 0.000050426 -0.000049774 0.000035713 7 7 -0.000091653 0.000038747 0.000082956 8 6 0.000074809 -0.000002967 -0.000061289 9 6 -0.000009893 -0.000002140 0.000003449 10 6 0.000015835 0.000006507 -0.000003269 11 6 -0.000001609 -0.000001655 0.000002270 12 6 -0.000015588 0.000017859 0.000014651 13 6 -0.000000703 -0.000026585 -0.000006992 14 6 0.000004033 0.000009886 0.000001049 15 6 0.000055426 -0.000007179 -0.000065192 16 6 0.000022800 0.000013605 0.000038554 17 6 -0.000024622 -0.000031303 -0.000010709 18 6 -0.000004018 0.000022230 -0.000003898 19 6 -0.000013557 -0.000009297 0.000018218 20 1 0.000004953 0.000000143 0.000007942 21 1 0.000008212 -0.000000482 -0.000001151 22 1 0.000003478 0.000000940 0.000001655 23 1 -0.000015723 -0.000012449 -0.000050881 24 1 0.000011996 -0.000005742 0.000002186 25 1 -0.000002447 0.000002707 0.000003288 26 1 -0.000008454 0.000003155 0.000005363 27 1 0.000007809 -0.000010924 -0.000005275 28 6 0.000003552 -0.000010890 0.000002037 29 7 -0.000004098 0.000020887 -0.000001077 30 7 0.000009012 0.000005980 -0.000013198 31 6 0.000016765 -0.000008999 -0.000003864 32 6 -0.000009813 0.000010912 0.000012307 33 6 0.000003853 -0.000002311 -0.000001927 34 6 -0.000002272 -0.000001232 -0.000001652 35 6 0.000001248 -0.000008909 -0.000004767 36 6 -0.000003212 0.000015755 0.000007099 37 6 -0.000002189 -0.000016982 -0.000009845 38 6 0.000001765 0.000009358 0.000012456 39 6 -0.000006158 -0.000004000 0.000000445 40 6 0.000001819 0.000003741 0.000004659 41 6 0.000000504 0.000002088 -0.000000118 42 6 0.000000257 0.000011415 0.000008898 43 1 -0.000001409 -0.000000449 -0.000000057 44 1 -0.000001623 0.000004311 0.000000845 45 1 -0.000000476 0.000002539 -0.000000527 46 1 0.000002500 0.000003809 0.000001664 47 1 -0.000002089 0.000000458 0.000000680 48 1 -0.000001200 -0.000002148 -0.000000052 49 1 0.000000448 -0.000002313 0.000000563 50 1 0.000000683 0.000000188 -0.000004119 51 6 -0.000014113 0.000023145 0.000005908 52 7 -0.000001789 -0.000016749 -0.000018807 53 7 -0.000056867 0.000049838 -0.000042531 54 6 0.000040886 0.000008314 0.000020614 55 6 -0.000001419 -0.000014231 0.000009780 56 6 -0.000017937 0.000022288 0.000014094 57 6 0.000009124 -0.000026154 -0.000004622 58 6 -0.000004973 -0.000005986 -0.000012548 59 6 0.000002462 0.000037260 -0.000011291 60 6 -0.000006697 0.000024990 0.000023770 61 6 0.000015619 -0.000043410 0.000012739 62 6 -0.000015509 -0.000006694 -0.000011087 63 6 0.000005273 0.000001474 -0.000002597 64 6 0.000006153 -0.000000486 -0.000004853 65 6 -0.000010228 -0.000021865 -0.000012231 66 1 0.000009697 0.000006229 -0.000004863 67 1 -0.000005988 -0.000002897 -0.000003941 68 1 -0.000007490 0.000000765 -0.000004500 69 1 0.000012921 0.000004094 0.000010273 70 1 0.000001123 -0.000001146 0.000002067 71 1 -0.000000045 0.000000374 -0.000002724 72 1 -0.000004797 0.000007017 -0.000000203 73 1 0.000013459 -0.000012615 -0.000039306 74 7 0.000050642 0.000047798 -0.000074021 75 6 -0.000005902 -0.000042064 0.000003183 76 6 0.000009082 0.000008707 0.000008163 77 6 -0.000011346 0.000000308 -0.000000218 78 6 0.000008093 0.000007090 0.000008393 79 6 0.000007499 -0.000018353 0.000010372 80 6 -0.000005866 0.000051411 0.000047157 81 6 0.000006377 -0.000046026 -0.000042968 82 6 -0.000015682 -0.000019206 0.000003622 83 6 0.000009179 -0.000010818 0.000017637 84 6 -0.000019134 -0.000001186 -0.000000699 85 6 0.000007006 -0.000000592 -0.000006143 86 6 -0.000018055 0.000018705 0.000002194 87 1 0.000006070 -0.000014384 0.000003239 88 1 0.000001893 0.000002626 0.000002579 89 1 0.000005523 -0.000004853 -0.000001216 90 1 -0.000008125 -0.000005148 0.000012409 91 1 0.000004586 0.000010858 -0.000004072 92 1 0.000001504 -0.000007240 -0.000004959 93 1 0.000001043 0.000005359 0.000002230 94 1 -0.000006707 0.000011727 0.000014102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091653 RMS 0.000021077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095159 RMS 0.000015108 Search for a local minimum. Step number 48 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 ITU= 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00002 0.00125 0.00384 0.00520 0.00741 Eigenvalues --- 0.00960 0.01165 0.01458 0.01491 0.01620 Eigenvalues --- 0.01641 0.01740 0.01745 0.01761 0.01769 Eigenvalues --- 0.01784 0.01812 0.01841 0.01869 0.01876 Eigenvalues --- 0.01898 0.01902 0.01916 0.01922 0.01927 Eigenvalues --- 0.01929 0.01938 0.01952 0.01957 0.01972 Eigenvalues --- 0.01976 0.01985 0.01996 0.02044 0.02060 Eigenvalues --- 0.02097 0.02097 0.02120 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02132 0.02141 0.02143 Eigenvalues --- 0.02152 0.02152 0.02153 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02157 0.02159 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02165 0.02170 Eigenvalues --- 0.02176 0.02178 0.02190 0.02193 0.02194 Eigenvalues --- 0.02195 0.02196 0.02196 0.02199 0.02199 Eigenvalues --- 0.02204 0.02206 0.02206 0.02209 0.02211 Eigenvalues --- 0.02213 0.02215 0.02217 0.02219 0.02221 Eigenvalues --- 0.02261 0.02300 0.02363 0.02444 0.02597 Eigenvalues --- 0.03165 0.03443 0.04944 0.05002 0.05163 Eigenvalues --- 0.05476 0.05946 0.09658 0.11935 0.14131 Eigenvalues --- 0.15364 0.15672 0.15833 0.15926 0.15948 Eigenvalues --- 0.15978 0.15986 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16009 0.16024 0.16040 0.16053 Eigenvalues --- 0.16790 0.19744 0.20935 0.21875 0.21951 Eigenvalues --- 0.21989 0.21997 0.21999 0.22001 0.22008 Eigenvalues --- 0.22341 0.22383 0.22469 0.22558 0.22599 Eigenvalues --- 0.22606 0.22618 0.22696 0.22817 0.23112 Eigenvalues --- 0.23746 0.23866 0.24368 0.24467 0.24519 Eigenvalues --- 0.24544 0.24599 0.24642 0.24764 0.24832 Eigenvalues --- 0.24903 0.24950 0.24968 0.24984 0.24994 Eigenvalues --- 0.25009 0.25052 0.25065 0.25316 0.25752 Eigenvalues --- 0.26215 0.27768 0.30124 0.30863 0.34381 Eigenvalues --- 0.35170 0.35563 0.35564 0.35566 0.35572 Eigenvalues --- 0.35572 0.35580 0.35580 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35584 0.35586 0.35587 Eigenvalues --- 0.35591 0.35592 0.35604 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35612 Eigenvalues --- 0.35692 0.35700 0.35755 0.35775 0.35877 Eigenvalues --- 0.35925 0.36007 0.36265 0.36440 0.36488 Eigenvalues --- 0.36598 0.36724 0.37243 0.38060 0.39289 Eigenvalues --- 0.39640 0.40122 0.40277 0.40591 0.40638 Eigenvalues --- 0.40883 0.41085 0.41494 0.41743 0.42092 Eigenvalues --- 0.42407 0.42681 0.42777 0.42788 0.42831 Eigenvalues --- 0.42917 0.42982 0.43020 0.43090 0.43226 Eigenvalues --- 0.43409 0.43626 0.43668 0.43708 0.43776 Eigenvalues --- 0.43989 0.44211 0.44366 0.44539 0.44589 Eigenvalues --- 0.44626 0.44663 0.44720 0.45048 0.45092 Eigenvalues --- 0.45655 0.45919 0.45987 0.46255 0.46278 Eigenvalues --- 0.46299 0.46329 0.46339 0.46438 0.46654 Eigenvalues --- 0.46754 0.46946 0.46993 0.47001 0.47033 Eigenvalues --- 0.47041 0.47074 0.47171 0.47333 0.47375 Eigenvalues --- 0.47405 0.47434 0.47442 0.47512 0.47763 Eigenvalues --- 0.47778 0.48929 0.51389 0.60321 1.34636 Eigenvalues --- 1.38520 Eigenvalue 1 is 1.72D-05 Eigenvector: D32 D30 D31 D29 D46 1 -0.33752 -0.33744 -0.28968 -0.28961 0.20052 D37 D161 D12 D162 D39 1 0.16963 0.16399 0.14600 0.14226 0.13955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 RFO step: Lambda=-2.87709631D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03362 -0.03362 Iteration 1 RMS(Cart)= 0.00992383 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 0.00001 -0.00001 -0.00036 -0.00037 2.66700 R2 2.66730 0.00006 -0.00008 0.00048 0.00040 2.66770 R3 2.67146 -0.00003 0.00009 -0.00017 -0.00007 2.67138 R4 2.66108 -0.00003 0.00017 -0.00057 -0.00040 2.66068 R5 2.66530 0.00002 0.00004 -0.00021 -0.00016 2.66513 R6 2.64042 -0.00000 -0.00010 0.00004 -0.00006 2.64036 R7 2.70280 -0.00001 0.00005 -0.00022 -0.00017 2.70263 R8 2.64029 -0.00000 -0.00008 0.00008 0.00000 2.64029 R9 2.66670 0.00001 -0.00004 0.00087 0.00083 2.66753 R10 2.66053 -0.00003 0.00009 -0.00041 -0.00032 2.66021 R11 2.70270 -0.00001 0.00005 -0.00019 -0.00014 2.70256 R12 2.66530 -0.00001 0.00015 -0.00071 -0.00056 2.66474 R13 2.65943 -0.00002 0.00007 0.00011 0.00018 2.65962 R14 2.65494 0.00007 -0.00007 0.00007 0.00000 2.65494 R15 2.62966 -0.00000 0.00003 -0.00036 -0.00033 2.62932 R16 2.66724 -0.00000 -0.00001 -0.00008 -0.00009 2.66715 R17 2.62656 -0.00001 0.00004 -0.00011 -0.00007 2.62649 R18 2.04531 -0.00001 0.00005 -0.00035 -0.00029 2.04502 R19 2.64845 -0.00000 0.00003 -0.00017 -0.00014 2.64831 R20 2.04783 -0.00000 0.00002 -0.00009 -0.00007 2.04776 R21 2.62344 -0.00001 0.00001 -0.00004 -0.00003 2.62341 R22 2.04741 -0.00000 0.00002 -0.00010 -0.00008 2.04733 R23 2.63864 -0.00000 0.00002 -0.00015 -0.00013 2.63850 R24 2.04804 -0.00000 0.00002 -0.00011 -0.00009 2.04795 R25 2.73409 -0.00001 -0.00002 -0.00008 -0.00009 2.73400 R26 2.66726 0.00002 0.00001 -0.00007 -0.00006 2.66720 R27 2.63843 -0.00001 0.00004 -0.00019 -0.00015 2.63827 R28 2.62655 0.00003 0.00001 -0.00021 -0.00021 2.62634 R29 2.62683 0.00002 -0.00006 0.00016 0.00011 2.62694 R30 2.04333 -0.00001 -0.00007 -0.00025 -0.00032 2.04301 R31 2.64843 -0.00003 0.00007 -0.00035 -0.00028 2.64815 R32 2.04778 0.00000 0.00001 -0.00009 -0.00008 2.04770 R33 2.62416 0.00000 -0.00003 0.00015 0.00012 2.62428 R34 2.04747 -0.00000 0.00002 -0.00011 -0.00009 2.04738 R35 2.04803 -0.00000 0.00003 -0.00013 -0.00011 2.04793 R36 2.17598 -0.00002 0.00008 -0.00038 -0.00029 2.17568 R37 2.64815 -0.00000 -0.00001 -0.00047 -0.00049 2.64766 R38 2.64813 0.00000 -0.00003 -0.00038 -0.00041 2.64773 R39 2.62864 -0.00000 0.00003 -0.00011 -0.00008 2.62856 R40 2.66952 0.00000 0.00003 0.00011 0.00014 2.66966 R41 2.62717 0.00000 0.00001 -0.00003 -0.00002 2.62715 R42 2.04603 0.00000 0.00001 -0.00003 -0.00002 2.04601 R43 2.64945 -0.00000 0.00002 -0.00010 -0.00008 2.64936 R44 2.04787 -0.00000 0.00002 -0.00011 -0.00009 2.04778 R45 2.62441 -0.00000 0.00002 -0.00007 -0.00005 2.62435 R46 2.04742 -0.00000 0.00002 -0.00010 -0.00008 2.04734 R47 2.63894 -0.00000 0.00002 -0.00007 -0.00006 2.63889 R48 2.04813 -0.00000 0.00002 -0.00009 -0.00007 2.04806 R49 2.73597 0.00000 0.00001 -0.00004 -0.00003 2.73594 R50 2.66945 -0.00001 0.00006 -0.00007 -0.00001 2.66945 R51 2.63895 0.00000 0.00000 0.00001 0.00001 2.63896 R52 2.62868 0.00000 0.00002 -0.00008 -0.00006 2.62862 R53 2.62717 -0.00000 0.00002 -0.00008 -0.00006 2.62711 R54 2.04608 -0.00000 0.00003 -0.00011 -0.00008 2.04600 R55 2.64947 -0.00000 0.00002 -0.00008 -0.00006 2.64940 R56 2.04787 -0.00000 0.00002 -0.00010 -0.00008 2.04779 R57 2.62442 0.00000 0.00001 -0.00005 -0.00004 2.62439 R58 2.04742 -0.00000 0.00002 -0.00010 -0.00008 2.04734 R59 2.04813 -0.00000 0.00002 -0.00008 -0.00006 2.04806 R60 2.17598 -0.00002 0.00009 -0.00040 -0.00031 2.17567 R61 2.65537 -0.00004 0.00011 -0.00023 -0.00012 2.65524 R62 2.65980 -0.00004 0.00020 -0.00049 -0.00029 2.65951 R63 2.62640 -0.00001 -0.00001 0.00039 0.00037 2.62677 R64 2.66750 0.00000 0.00001 0.00013 0.00014 2.66764 R65 2.62692 0.00001 -0.00002 -0.00004 -0.00006 2.62686 R66 2.04279 0.00001 -0.00015 0.00038 0.00022 2.04302 R67 2.64826 -0.00001 0.00004 -0.00028 -0.00024 2.64802 R68 2.04780 -0.00000 0.00002 -0.00012 -0.00010 2.04770 R69 2.62410 0.00002 -0.00005 0.00009 0.00004 2.62413 R70 2.04746 -0.00000 0.00002 -0.00009 -0.00007 2.04739 R71 2.63835 -0.00001 0.00002 -0.00011 -0.00008 2.63827 R72 2.04805 -0.00000 0.00003 -0.00014 -0.00011 2.04794 R73 2.73394 0.00001 -0.00004 -0.00001 -0.00006 2.73388 R74 2.66681 0.00003 -0.00011 0.00033 0.00022 2.66703 R75 2.63862 -0.00000 0.00002 -0.00015 -0.00013 2.63849 R76 2.62958 -0.00000 0.00003 -0.00026 -0.00023 2.62934 R77 2.62663 0.00000 0.00002 -0.00002 0.00000 2.62663 R78 2.04539 -0.00000 0.00003 -0.00021 -0.00018 2.04521 R79 2.64839 -0.00000 0.00003 -0.00024 -0.00020 2.64819 R80 2.04781 -0.00000 0.00001 -0.00007 -0.00006 2.04775 R81 2.62345 0.00000 -0.00001 0.00004 0.00003 2.62348 R82 2.04740 -0.00000 0.00002 -0.00010 -0.00008 2.04732 R83 2.04804 -0.00000 0.00002 -0.00011 -0.00009 2.04795 R84 2.65797 0.00003 -0.00017 0.00085 0.00069 2.65865 R85 2.65784 -0.00002 0.00002 -0.00031 -0.00029 2.65755 R86 2.62847 0.00001 -0.00000 0.00007 0.00007 2.62854 R87 2.66743 -0.00001 0.00002 -0.00002 0.00000 2.66744 R88 2.62627 0.00000 0.00001 -0.00006 -0.00005 2.62622 R89 2.04275 -0.00000 0.00005 -0.00026 -0.00021 2.04254 R90 2.64827 -0.00001 0.00006 -0.00037 -0.00030 2.64796 R91 2.04791 -0.00000 0.00001 -0.00005 -0.00004 2.04788 R92 2.62305 -0.00000 0.00004 -0.00024 -0.00020 2.62286 R93 2.04754 -0.00000 0.00002 -0.00009 -0.00007 2.04747 R94 2.63873 -0.00000 0.00001 -0.00004 -0.00003 2.63870 R95 2.04818 -0.00000 0.00003 -0.00014 -0.00011 2.04806 R96 2.73156 0.00001 0.00002 -0.00013 -0.00011 2.73145 R97 2.66774 0.00000 0.00003 -0.00009 -0.00006 2.66768 R98 2.63880 0.00001 -0.00000 0.00002 0.00002 2.63882 R99 2.62817 -0.00003 0.00010 -0.00043 -0.00033 2.62784 R100 2.62627 0.00001 -0.00001 0.00009 0.00008 2.62636 R101 2.04259 -0.00001 0.00006 -0.00032 -0.00026 2.04232 R102 2.64832 -0.00000 0.00005 -0.00028 -0.00022 2.64810 R103 2.04792 -0.00000 0.00001 -0.00003 -0.00002 2.04790 R104 2.62306 0.00000 0.00001 0.00000 0.00001 2.62306 R105 2.04754 -0.00000 0.00002 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D185 0.01033 -0.00000 0.00002 0.00017 0.00018 0.01051 D186 -3.12039 -0.00000 -0.00001 0.00048 0.00047 -3.11992 D187 3.14031 0.00000 -0.00001 0.00046 0.00045 3.14076 D188 0.00959 0.00000 -0.00004 0.00078 0.00074 0.01032 D189 0.01187 -0.00000 -0.00004 0.00022 0.00018 0.01205 D190 -3.08955 -0.00001 -0.00007 0.00077 0.00070 -3.08885 D191 -3.14057 -0.00000 -0.00001 -0.00011 -0.00011 -3.14068 D192 0.04119 -0.00001 -0.00004 0.00045 0.00041 0.04160 D193 -0.00455 -0.00000 -0.00000 0.00018 0.00017 -0.00437 D194 -3.13943 -0.00000 0.00003 0.00040 0.00043 -3.13901 D195 3.10048 0.00000 0.00003 -0.00034 -0.00031 3.10017 D196 -0.03441 -0.00000 0.00006 -0.00012 -0.00006 -0.03447 D197 0.02506 0.00000 -0.00017 0.00076 0.00059 0.02565 D198 -3.13459 0.00000 0.00002 -0.00003 -0.00001 -3.13460 D199 -3.12215 0.00000 -0.00020 0.00058 0.00038 -3.12177 D200 0.00138 0.00000 -0.00001 -0.00021 -0.00022 0.00117 D201 3.12909 0.00000 -0.00003 -0.00017 -0.00020 3.12889 D202 -0.01064 0.00001 -0.00000 0.00006 0.00006 -0.01058 D203 -0.00514 -0.00000 0.00000 0.00007 0.00007 -0.00506 D204 3.13833 0.00000 0.00003 0.00030 0.00034 3.13866 D205 3.12344 -0.00001 0.00023 -0.00079 -0.00056 3.12288 D206 -0.01668 -0.00001 0.00024 0.00013 0.00037 -0.01631 D207 0.00402 -0.00001 -0.00001 0.00019 0.00018 0.00421 D208 -3.13609 -0.00001 0.00000 0.00111 0.00111 -3.13498 D209 -0.00575 0.00000 0.00003 -0.00004 -0.00001 -0.00576 D210 3.13680 0.00000 -0.00006 0.00062 0.00056 3.13737 D211 3.13438 0.00001 0.00002 -0.00094 -0.00092 3.13346 D212 -0.00625 0.00001 -0.00007 -0.00028 -0.00035 -0.00660 D213 0.00208 0.00000 -0.00003 -0.00010 -0.00013 0.00195 D214 -3.13964 0.00000 -0.00009 0.00033 0.00024 -3.13940 D215 -3.14048 0.00000 0.00006 -0.00076 -0.00071 -3.14118 D216 0.00098 0.00000 0.00000 -0.00033 -0.00033 0.00065 D217 0.00348 -0.00000 0.00001 0.00008 0.00010 0.00358 D218 -3.13999 -0.00001 -0.00001 -0.00015 -0.00016 -3.14015 D219 -3.13798 -0.00000 0.00007 -0.00035 -0.00028 -3.13826 D220 0.00174 -0.00001 0.00004 -0.00058 -0.00054 0.00120 D221 0.03944 0.00001 0.00001 0.00069 0.00069 0.04014 D222 3.14030 -0.00001 -0.00015 0.00067 0.00052 3.14082 D223 -3.10006 0.00002 0.00021 0.00103 0.00124 -3.09882 D224 0.00079 -0.00000 0.00006 0.00101 0.00107 0.00186 D225 -3.14105 -0.00000 0.00003 -0.00070 -0.00068 3.14146 D226 0.03908 0.00000 -0.00010 -0.00080 -0.00091 0.03817 D227 -0.00155 -0.00001 -0.00018 -0.00105 -0.00123 -0.00278 D228 -3.10461 -0.00000 -0.00031 -0.00115 -0.00146 -3.10607 D229 3.11862 -0.00001 0.00000 -0.00038 -0.00038 3.11824 D230 -0.01371 -0.00000 -0.00009 -0.00023 -0.00032 -0.01403 D231 0.02221 0.00001 0.00018 -0.00038 -0.00020 0.02201 D232 -3.11013 0.00002 0.00008 -0.00022 -0.00014 -3.11026 D233 -3.12607 0.00000 -0.00005 0.00056 0.00050 -3.12557 D234 0.00024 0.00001 0.00008 -0.00059 -0.00050 -0.00026 D235 -0.02124 -0.00001 -0.00020 0.00056 0.00036 -0.02088 D236 3.10507 -0.00001 -0.00006 -0.00059 -0.00065 3.10442 D237 -0.00775 -0.00000 -0.00005 -0.00010 -0.00014 -0.00789 D238 3.13726 0.00000 -0.00011 0.00057 0.00046 3.13771 D239 3.12469 -0.00001 0.00005 -0.00025 -0.00020 3.12449 D240 -0.01348 -0.00001 -0.00002 0.00042 0.00040 -0.01309 D241 -0.00786 -0.00000 -0.00006 0.00038 0.00032 -0.00754 D242 3.14137 -0.00000 -0.00011 0.00053 0.00042 -3.14139 D243 3.13030 -0.00001 0.00000 -0.00028 -0.00028 3.13002 D244 -0.00365 -0.00001 -0.00005 -0.00013 -0.00018 -0.00383 D245 0.00906 0.00000 0.00005 -0.00020 -0.00015 0.00890 D246 -3.12719 0.00001 0.00001 0.00054 0.00055 -3.12665 D247 -3.14020 0.00000 0.00010 -0.00035 -0.00025 -3.14045 D248 0.00673 0.00001 0.00006 0.00039 0.00045 0.00718 D249 0.00512 0.00001 0.00008 -0.00026 -0.00018 0.00494 D250 -3.11646 -0.00000 -0.00010 0.00124 0.00114 -3.11532 D251 3.14138 0.00000 0.00012 -0.00099 -0.00088 3.14050 D252 0.01980 -0.00000 -0.00006 0.00051 0.00044 0.02025 D253 -0.00117 -0.00001 -0.00019 -0.00006 -0.00025 -0.00142 D254 3.12452 0.00000 0.00019 -0.00043 -0.00024 3.12427 D255 3.12223 -0.00001 -0.00003 -0.00142 -0.00145 3.12079 D256 -0.03526 0.00001 0.00035 -0.00179 -0.00144 -0.03670 D257 0.00168 0.00001 0.00023 0.00068 0.00091 0.00259 D258 3.10851 0.00001 0.00035 0.00075 0.00110 3.10961 D259 -3.12655 0.00000 -0.00009 0.00100 0.00090 -3.12564 D260 -0.01971 -0.00000 0.00003 0.00106 0.00109 -0.01862 D261 -3.11971 -0.00001 -0.00043 -0.00002 -0.00044 -3.12015 D262 0.01726 -0.00001 -0.00032 -0.00032 -0.00064 0.01662 D263 0.00438 0.00000 -0.00001 -0.00043 -0.00044 0.00394 D264 3.14134 0.00000 0.00010 -0.00073 -0.00063 3.14071 D265 3.11986 -0.00000 0.00012 -0.00074 -0.00063 3.11923 D266 -0.01224 -0.00000 0.00001 -0.00079 -0.00077 -0.01302 D267 0.02099 0.00000 -0.00003 -0.00086 -0.00088 0.02011 D268 -3.11111 -0.00000 -0.00013 -0.00090 -0.00103 -3.11214 D269 -0.00761 0.00000 0.00000 0.00005 0.00005 -0.00756 D270 3.13752 0.00000 -0.00010 0.00077 0.00068 3.13819 D271 3.12460 0.00000 0.00010 0.00009 0.00019 3.12479 D272 -0.01346 0.00000 0.00001 0.00081 0.00082 -0.01265 D273 -0.00724 -0.00000 0.00002 0.00057 0.00059 -0.00665 D274 3.14140 -0.00000 -0.00013 0.00056 0.00043 -3.14135 D275 3.13080 -0.00000 0.00012 -0.00016 -0.00004 3.13076 D276 -0.00374 -0.00000 -0.00003 -0.00017 -0.00020 -0.00394 D277 0.00874 -0.00000 -0.00002 -0.00037 -0.00038 0.00836 D278 -3.12821 -0.00000 -0.00013 -0.00006 -0.00019 -3.12840 D279 -3.13992 0.00000 0.00013 -0.00036 -0.00023 -3.14015 D280 0.00631 0.00000 0.00002 -0.00005 -0.00003 0.00628 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.050371 0.001800 NO RMS Displacement 0.009925 0.001200 NO Predicted change in Energy=-1.462927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662913 -0.002134 -0.003019 2 6 0 -0.047557 1.199828 -0.208765 3 6 0 -1.455242 1.184653 -0.232681 4 6 0 -2.171732 0.007008 -0.004624 5 6 0 -1.463612 -1.174446 0.229570 6 6 0 -0.056236 -1.198214 0.209282 7 7 0 0.597613 -2.424796 0.446816 8 6 0 0.542216 -3.562411 -0.379961 9 6 0 -0.051893 -3.723499 -1.627767 10 6 0 0.063557 -4.964424 -2.243022 11 6 0 0.759618 -6.018277 -1.635664 12 6 0 1.353827 -5.849154 -0.392462 13 6 0 1.244746 -4.613242 0.247923 14 6 0 1.716605 -4.110739 1.519924 15 6 0 1.290073 -2.769019 1.619782 16 6 0 1.511502 -2.012699 2.764552 17 6 0 2.210717 -2.609507 3.807308 18 6 0 2.667834 -3.931004 3.715419 19 6 0 2.418719 -4.689219 2.578949 20 1 0 2.754588 -5.717759 2.517814 21 1 0 3.210894 -4.367009 4.545361 22 1 0 2.400961 -2.039644 4.709109 23 1 0 1.150693 -0.996865 2.846443 24 1 0 1.893033 -6.663757 0.076737 25 1 0 0.833083 -6.972572 -2.143284 26 1 0 -0.394200 -5.115525 -3.213522 27 1 0 -0.585417 -2.915862 -2.111695 28 6 0 -2.193047 -2.357417 0.566895 29 7 0 -2.788080 -3.298382 0.860262 30 7 0 -3.583315 0.010261 -0.009984 31 6 0 -4.405500 0.409360 1.051980 32 6 0 -4.049921 0.867966 2.316123 33 6 0 -5.078726 1.192404 3.193071 34 6 0 -6.423851 1.059743 2.820784 35 6 0 -6.768910 0.595396 1.558273 36 6 0 -5.754313 0.263366 0.658054 37 6 0 -5.748037 -0.242982 -0.698295 38 6 0 -4.395684 -0.389141 -1.079405 39 6 0 -4.028051 -0.848827 -2.339735 40 6 0 -5.048412 -1.174050 -3.226169 41 6 0 -6.397015 -1.041117 -2.866707 42 6 0 -6.754049 -0.575771 -1.607879 43 1 0 -7.797745 -0.470788 -1.335349 44 1 0 -7.167607 -1.303143 -3.581756 45 1 0 -4.792993 -1.536209 -4.215049 46 1 0 -2.988526 -0.950136 -2.624965 47 1 0 -7.809950 0.490246 1.275843 48 1 0 -7.201216 1.321000 3.528751 49 1 0 -4.832761 1.553682 4.184661 50 1 0 -3.013218 0.969076 2.611540 51 6 0 -2.175942 2.374111 -0.566104 52 7 0 -2.764071 3.320081 -0.857257 53 7 0 0.613370 2.426255 -0.428032 54 6 0 1.320880 2.785091 -1.587755 55 6 0 1.558967 2.043589 -2.739132 56 6 0 2.272029 2.653857 -3.764523 57 6 0 2.727275 3.974118 -3.649522 58 6 0 2.463633 4.717110 -2.506388 59 6 0 1.747455 4.125085 -1.464410 60 6 0 1.261040 4.610873 -0.191470 61 6 0 0.550334 3.552349 0.413741 62 6 0 -0.057399 3.696548 1.657055 63 6 0 0.052469 4.928669 2.290913 64 6 0 0.755759 5.990221 1.705847 65 6 0 1.363695 5.837743 0.467098 66 1 0 1.908687 6.658322 0.015317 67 1 0 0.824227 6.937353 2.227384 68 1 0 -0.415805 5.066717 3.258335 69 1 0 -0.597265 2.882909 2.123812 70 1 0 2.799155 5.744546 -2.427293 71 1 0 3.281318 4.420978 -4.466330 72 1 0 2.475511 2.095464 -4.670597 73 1 0 1.203092 1.027543 -2.838238 74 7 0 2.076497 -0.009706 -0.012367 75 6 0 2.890319 -0.638209 -0.972597 76 6 0 2.530861 -1.336793 -2.120440 77 6 0 3.549396 -1.840290 -2.920716 78 6 0 4.898046 -1.646297 -2.593623 79 6 0 5.251762 -0.932596 -1.456989 80 6 0 4.244044 -0.419548 -0.637815 81 6 0 4.260510 0.372088 0.571436 82 6 0 2.916114 0.609898 0.930427 83 6 0 2.587155 1.318410 2.080882 84 6 0 3.626951 1.810623 2.860702 85 6 0 4.966747 1.596088 2.510557 86 6 0 5.290174 0.873605 1.370321 87 1 0 6.325895 0.696498 1.104866 88 1 0 5.754252 1.992951 3.140033 89 1 0 3.392118 2.368296 3.759737 90 1 0 1.558825 1.478738 2.372179 91 1 0 6.294506 -0.770035 -1.210301 92 1 0 5.668591 -2.051518 -3.238579 93 1 0 3.290847 -2.390772 -3.817657 94 1 0 1.495425 -1.481370 -2.394737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532017 0.0437133 0.0332403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.7894497761 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.7713304024 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.75D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001858 0.000329 0.000568 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161142723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6618 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-14 for 2799 2772. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49740227 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033791 -0.000251750 -0.000186136 2 6 0.000024281 0.000040484 -0.000032985 3 6 0.000158622 -0.000166514 -0.000002765 4 6 0.000156139 0.000040679 -0.000094901 5 6 0.000114517 0.000265156 -0.000053712 6 6 0.000091686 0.000226915 -0.000024968 7 7 -0.000306849 -0.000285020 0.000094812 8 6 -0.000184161 0.000165747 0.000001164 9 6 -0.000019107 0.000001614 0.000098267 10 6 -0.000010065 0.000010498 0.000036255 11 6 -0.000005177 -0.000012190 -0.000023239 12 6 0.000015169 -0.000025462 0.000011215 13 6 -0.000002797 -0.000011483 -0.000055581 14 6 0.000001296 -0.000005524 0.000000800 15 6 0.000124882 0.000003002 -0.000029251 16 6 -0.000031601 -0.000003404 0.000015329 17 6 0.000048380 0.000035023 0.000054858 18 6 -0.000037131 -0.000071973 0.000011680 19 6 -0.000024842 0.000026106 -0.000030649 20 1 -0.000008895 -0.000038278 -0.000000290 21 1 -0.000006480 -0.000022651 -0.000024528 22 1 -0.000004467 0.000006728 -0.000023032 23 1 -0.000046792 0.000207590 0.000171146 24 1 -0.000017375 -0.000025859 -0.000008309 25 1 -0.000001481 -0.000025235 0.000014798 26 1 0.000021392 -0.000009983 0.000018188 27 1 0.000134518 0.000059615 -0.000003423 28 6 -0.000182336 0.000167525 0.000158929 29 7 0.000198170 -0.000246157 -0.000097951 30 7 -0.000348693 0.000011465 0.000101089 31 6 0.000029595 0.000095137 0.000016936 32 6 -0.000018115 0.000010037 -0.000022630 33 6 -0.000011465 0.000010897 0.000004008 34 6 0.000011323 -0.000005039 -0.000004333 35 6 0.000006358 -0.000049592 -0.000011689 36 6 -0.000011142 0.000073009 0.000009528 37 6 -0.000001134 -0.000078863 -0.000005139 38 6 0.000063755 -0.000111742 -0.000023530 39 6 -0.000007549 0.000009781 0.000031737 40 6 -0.000005106 -0.000004309 -0.000009166 41 6 0.000007532 0.000006960 -0.000000171 42 6 0.000017995 0.000050556 0.000001001 43 1 0.000023668 0.000001611 -0.000009222 44 1 0.000021996 -0.000007027 0.000016273 45 1 -0.000006001 -0.000003590 0.000027358 46 1 -0.000035383 -0.000014259 0.000016106 47 1 0.000023782 0.000005185 0.000010322 48 1 0.000018536 0.000011748 -0.000017832 49 1 -0.000010902 0.000004471 -0.000029235 50 1 -0.000013530 0.000003063 -0.000005272 51 6 -0.000099433 -0.000246179 -0.000042740 52 7 0.000206088 0.000257937 0.000082982 53 7 -0.000169802 0.000031162 0.000024575 54 6 -0.000009420 -0.000042132 0.000118376 55 6 0.000024276 -0.000036399 -0.000183753 56 6 0.000029055 0.000005028 -0.000067108 57 6 -0.000068720 0.000080539 0.000004008 58 6 0.000002964 0.000027346 0.000024972 59 6 0.000068656 -0.000115466 0.000054311 60 6 0.000045739 0.000021001 0.000002816 61 6 -0.000188188 -0.000014407 0.000011889 62 6 -0.000065244 -0.000047843 -0.000090137 63 6 0.000004694 -0.000040132 -0.000031274 64 6 -0.000032401 0.000003037 0.000028145 65 6 0.000006096 0.000030362 -0.000009400 66 1 -0.000021545 0.000023756 0.000009349 67 1 0.000001612 0.000026714 -0.000010510 68 1 0.000019108 0.000008263 -0.000013847 69 1 0.000094505 -0.000025922 -0.000006456 70 1 -0.000012233 0.000039062 -0.000024983 71 1 -0.000004106 0.000016439 0.000026513 72 1 0.000023236 -0.000028280 0.000020520 73 1 -0.000013742 0.000154201 0.000017868 74 7 -0.000223589 -0.000125154 0.000263897 75 6 0.000075282 -0.000083107 -0.000090677 76 6 0.000053335 0.000002676 -0.000008556 77 6 0.000064753 0.000002016 0.000044630 78 6 -0.000049509 -0.000009010 0.000006088 79 6 -0.000020268 0.000046179 -0.000015319 80 6 0.000032228 0.000099216 0.000070725 81 6 -0.000016448 -0.000065550 -0.000045225 82 6 0.000103193 -0.000032475 -0.000068803 83 6 -0.000023039 -0.000013944 -0.000094558 84 6 0.000088419 -0.000027785 -0.000037608 85 6 -0.000051244 -0.000002900 0.000019189 86 6 0.000036065 0.000000954 -0.000005768 87 1 -0.000038951 -0.000016087 0.000025874 88 1 -0.000024831 0.000013751 -0.000009267 89 1 0.000005597 0.000022801 0.000001175 90 1 0.000122815 0.000079121 0.000000456 91 1 -0.000034061 0.000004831 -0.000035826 92 1 -0.000018227 -0.000018552 0.000009705 93 1 0.000022077 -0.000014448 0.000003164 94 1 0.000133984 -0.000065317 -0.000071273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348693 RMS 0.000080254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595980 RMS 0.000083012 Search for a local minimum. Step number 49 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 DE= 2.13D-06 DEPred=-1.46D-06 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.90D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 ITU= -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00007 0.00239 0.00575 0.00799 0.00858 Eigenvalues --- 0.01017 0.01217 0.01399 0.01469 0.01572 Eigenvalues --- 0.01638 0.01727 0.01755 0.01759 0.01773 Eigenvalues --- 0.01789 0.01832 0.01857 0.01880 0.01885 Eigenvalues --- 0.01902 0.01906 0.01919 0.01925 0.01928 Eigenvalues --- 0.01936 0.01941 0.01961 0.01969 0.01975 Eigenvalues --- 0.01984 0.02003 0.02011 0.02037 0.02076 Eigenvalues --- 0.02094 0.02107 0.02120 0.02122 0.02123 Eigenvalues --- 0.02124 0.02127 0.02133 0.02138 0.02144 Eigenvalues --- 0.02150 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02166 0.02166 Eigenvalues --- 0.02175 0.02179 0.02189 0.02193 0.02194 Eigenvalues --- 0.02195 0.02195 0.02197 0.02199 0.02200 Eigenvalues --- 0.02205 0.02206 0.02207 0.02209 0.02210 Eigenvalues --- 0.02213 0.02215 0.02218 0.02219 0.02242 Eigenvalues --- 0.02266 0.02330 0.02367 0.02393 0.02552 Eigenvalues --- 0.02734 0.03285 0.04995 0.05015 0.05132 Eigenvalues --- 0.05790 0.06460 0.10056 0.13273 0.13959 Eigenvalues --- 0.15224 0.15742 0.15801 0.15929 0.15956 Eigenvalues --- 0.15979 0.15986 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16004 Eigenvalues --- 0.16008 0.16014 0.16020 0.16036 0.16064 Eigenvalues --- 0.16857 0.21018 0.21484 0.21525 0.21824 Eigenvalues --- 0.21963 0.21998 0.21999 0.22001 0.22005 Eigenvalues --- 0.22115 0.22231 0.22413 0.22559 0.22600 Eigenvalues --- 0.22612 0.22653 0.22691 0.22775 0.22919 Eigenvalues --- 0.23730 0.23762 0.24092 0.24244 0.24463 Eigenvalues --- 0.24529 0.24561 0.24601 0.24699 0.24806 Eigenvalues --- 0.24918 0.24956 0.24962 0.24986 0.25001 Eigenvalues --- 0.25025 0.25042 0.25094 0.25377 0.25907 Eigenvalues --- 0.26031 0.26678 0.28767 0.30825 0.34566 Eigenvalues --- 0.35471 0.35562 0.35564 0.35565 0.35572 Eigenvalues --- 0.35573 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35585 0.35586 0.35590 Eigenvalues --- 0.35591 0.35602 0.35604 0.35607 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35644 Eigenvalues --- 0.35689 0.35698 0.35735 0.35804 0.35860 Eigenvalues --- 0.35934 0.36020 0.36271 0.36444 0.36585 Eigenvalues --- 0.36697 0.36865 0.37222 0.38133 0.38411 Eigenvalues --- 0.39881 0.39983 0.40217 0.40537 0.40695 Eigenvalues --- 0.40880 0.41034 0.41255 0.41885 0.42015 Eigenvalues --- 0.42095 0.42503 0.42764 0.42786 0.42831 Eigenvalues --- 0.42878 0.42917 0.42956 0.43029 0.43206 Eigenvalues --- 0.43307 0.43573 0.43707 0.43743 0.43814 Eigenvalues --- 0.44070 0.44209 0.44382 0.44479 0.44586 Eigenvalues --- 0.44623 0.44663 0.44737 0.44975 0.45269 Eigenvalues --- 0.45576 0.45833 0.46072 0.46257 0.46292 Eigenvalues --- 0.46302 0.46324 0.46348 0.46470 0.46603 Eigenvalues --- 0.46922 0.46991 0.46998 0.47024 0.47039 Eigenvalues --- 0.47054 0.47107 0.47148 0.47327 0.47393 Eigenvalues --- 0.47399 0.47438 0.47482 0.47505 0.47570 Eigenvalues --- 0.48859 0.49323 0.53357 0.61798 1.34593 Eigenvalues --- 1.35015 Eigenvalue 1 is 6.86D-05 Eigenvector: D31 D29 D32 D30 D136 1 0.38538 0.37385 0.33935 0.32782 0.16528 D38 D108 D20 D101 D40 1 0.13177 -0.13121 0.12294 -0.11694 0.11100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 RFO step: Lambda=-2.08781360D-05. EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36591 0.37442 0.25968 Iteration 1 RMS(Cart)= 0.04542714 RMS(Int)= 0.00028875 Iteration 2 RMS(Cart)= 0.00079626 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66700 0.00005 0.00028 -0.00053 -0.00025 2.66675 R2 2.66770 -0.00047 0.00036 -0.00204 -0.00168 2.66602 R3 2.67138 -0.00024 -0.00066 0.00317 0.00251 2.67389 R4 2.66068 0.00024 -0.00109 0.00156 0.00048 2.66116 R5 2.66513 0.00021 -0.00024 0.00150 0.00126 2.66639 R6 2.64036 -0.00007 0.00079 0.00010 0.00088 2.64124 R7 2.70263 0.00007 -0.00030 0.00127 0.00096 2.70359 R8 2.64029 -0.00005 0.00063 0.00004 0.00066 2.64095 R9 2.66753 -0.00024 -0.00019 -0.00382 -0.00400 2.66353 R10 2.66021 0.00007 -0.00052 0.00213 0.00161 2.66182 R11 2.70256 0.00006 -0.00026 0.00100 0.00073 2.70330 R12 2.66474 0.00013 -0.00077 0.00332 0.00254 2.66729 R13 2.65962 -0.00011 -0.00064 0.00096 0.00031 2.65993 R14 2.65494 -0.00026 0.00050 -0.00088 -0.00038 2.65456 R15 2.62932 0.00011 -0.00004 -0.00004 -0.00008 2.62925 R16 2.66715 0.00012 0.00015 -0.00053 -0.00038 2.66677 R17 2.62649 0.00005 -0.00024 0.00005 -0.00018 2.62631 R18 2.04502 0.00011 -0.00024 -0.00004 -0.00027 2.04475 R19 2.64831 0.00008 -0.00014 0.00033 0.00019 2.64850 R20 2.04776 0.00002 -0.00007 0.00004 -0.00003 2.04772 R21 2.62341 0.00004 -0.00007 -0.00019 -0.00026 2.62315 R22 2.04733 0.00003 -0.00009 0.00014 0.00005 2.04738 R23 2.63850 0.00004 -0.00006 0.00040 0.00034 2.63884 R24 2.04795 0.00003 -0.00011 0.00009 -0.00002 2.04793 R25 2.73400 0.00009 0.00019 -0.00004 0.00015 2.73415 R26 2.66720 -0.00005 -0.00004 0.00022 0.00017 2.66738 R27 2.63827 0.00006 -0.00020 0.00044 0.00025 2.63852 R28 2.62634 -0.00010 0.00008 0.00031 0.00039 2.62674 R29 2.62694 0.00000 0.00037 -0.00091 -0.00054 2.62640 R30 2.04301 0.00017 0.00074 -0.00241 -0.00168 2.04133 R31 2.64815 0.00014 -0.00035 0.00034 -0.00001 2.64814 R32 2.04770 0.00003 -0.00007 0.00008 0.00002 2.04772 R33 2.62428 0.00005 0.00018 -0.00039 -0.00021 2.62407 R34 2.04738 0.00003 -0.00012 0.00013 0.00001 2.04739 R35 2.04793 0.00004 -0.00013 0.00009 -0.00004 2.04789 R36 2.17568 0.00033 -0.00047 -0.00007 -0.00054 2.17514 R37 2.64766 0.00006 0.00041 0.00234 0.00275 2.65042 R38 2.64773 0.00010 0.00047 0.00227 0.00275 2.65047 R39 2.62856 0.00005 -0.00022 0.00049 0.00028 2.62884 R40 2.66966 0.00001 -0.00031 -0.00076 -0.00106 2.66860 R41 2.62715 0.00002 -0.00005 -0.00007 -0.00012 2.62703 R42 2.04601 0.00001 -0.00007 0.00001 -0.00006 2.04596 R43 2.64936 0.00004 -0.00012 0.00009 -0.00004 2.64933 R44 2.04778 0.00003 -0.00012 0.00007 -0.00005 2.04773 R45 2.62435 0.00003 -0.00010 0.00006 -0.00004 2.62431 R46 2.04734 0.00003 -0.00010 0.00014 0.00003 2.04737 R47 2.63889 0.00003 -0.00011 0.00002 -0.00008 2.63880 R48 2.04806 0.00003 -0.00010 0.00001 -0.00009 2.04796 R49 2.73594 0.00004 -0.00005 0.00072 0.00067 2.73660 R50 2.66945 0.00003 -0.00046 -0.00044 -0.00089 2.66855 R51 2.63896 0.00002 -0.00002 -0.00001 -0.00003 2.63893 R52 2.62862 0.00006 -0.00012 0.00050 0.00039 2.62901 R53 2.62711 0.00003 -0.00011 0.00003 -0.00008 2.62702 R54 2.04600 0.00004 -0.00014 0.00001 -0.00013 2.04587 R55 2.64940 0.00004 -0.00012 -0.00006 -0.00019 2.64921 R56 2.04779 0.00003 -0.00010 0.00008 -0.00002 2.04777 R57 2.62439 0.00003 -0.00008 0.00011 0.00002 2.62441 R58 2.04734 0.00003 -0.00010 0.00014 0.00004 2.04738 R59 2.04806 0.00002 -0.00010 0.00000 -0.00010 2.04796 R60 2.17567 0.00034 -0.00048 -0.00002 -0.00050 2.17517 R61 2.65524 0.00005 -0.00074 -0.00203 -0.00277 2.65247 R62 2.65951 0.00001 -0.00136 0.00186 0.00050 2.66001 R63 2.62677 -0.00021 -0.00015 -0.00064 -0.00079 2.62599 R64 2.66764 0.00002 -0.00019 -0.00034 -0.00054 2.66710 R65 2.62686 0.00003 0.00020 -0.00050 -0.00029 2.62657 R66 2.04302 -0.00015 0.00104 -0.00088 0.00017 2.04319 R67 2.64802 0.00007 -0.00015 0.00056 0.00042 2.64844 R68 2.04770 0.00003 -0.00010 0.00007 -0.00003 2.04767 R69 2.62413 -0.00003 0.00036 -0.00003 0.00034 2.62447 R70 2.04739 0.00003 -0.00011 0.00012 0.00002 2.04741 R71 2.63827 0.00004 -0.00013 0.00018 0.00005 2.63832 R72 2.04794 0.00004 -0.00014 0.00008 -0.00007 2.04788 R73 2.73388 -0.00001 0.00035 0.00088 0.00123 2.73512 R74 2.66703 -0.00003 0.00071 -0.00076 -0.00004 2.66699 R75 2.63849 0.00004 -0.00007 0.00042 0.00035 2.63884 R76 2.62934 0.00009 -0.00010 0.00048 0.00038 2.62973 R77 2.62663 0.00002 -0.00015 -0.00006 -0.00021 2.62641 R78 2.04521 0.00007 -0.00014 0.00007 -0.00007 2.04514 R79 2.64819 0.00007 -0.00012 0.00056 0.00045 2.64863 R80 2.04775 0.00002 -0.00006 0.00004 -0.00001 2.04774 R81 2.62348 0.00001 0.00005 -0.00015 -0.00011 2.62337 R82 2.04732 0.00003 -0.00008 0.00016 0.00007 2.04740 R83 2.04795 0.00003 -0.00012 0.00007 -0.00005 2.04791 R84 2.65865 -0.00030 0.00085 -0.00092 -0.00007 2.65858 R85 2.65755 -0.00009 0.00004 0.00051 0.00055 2.65810 R86 2.62854 -0.00003 -0.00002 0.00079 0.00077 2.62931 R87 2.66744 -0.00002 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-0.00180 0.00270 0.00090 -0.03581 D257 0.00259 -0.00001 -0.00235 0.00730 0.00495 0.00754 D258 3.10961 0.00002 -0.00339 0.00995 0.00657 3.11618 D259 -3.12564 -0.00002 0.00013 0.00211 0.00224 -3.12340 D260 -0.01862 0.00001 -0.00091 0.00475 0.00385 -0.01477 D261 -3.12015 -0.00001 0.00357 -0.00936 -0.00579 -3.12594 D262 0.01662 -0.00000 0.00285 -0.00709 -0.00424 0.01238 D263 0.00394 -0.00001 0.00033 -0.00255 -0.00222 0.00172 D264 3.14071 0.00000 -0.00039 -0.00028 -0.00067 3.14004 D265 3.11923 0.00002 -0.00051 -0.00015 -0.00066 3.11857 D266 -0.01302 -0.00002 0.00038 -0.00347 -0.00309 -0.01610 D267 0.02011 -0.00001 0.00076 -0.00337 -0.00261 0.01750 D268 -3.11214 -0.00005 0.00164 -0.00669 -0.00505 -3.11718 D269 -0.00756 0.00000 -0.00005 -0.00010 -0.00015 -0.00771 D270 3.13819 -0.00002 0.00031 -0.00184 -0.00153 3.13666 D271 3.12479 0.00004 -0.00093 0.00317 0.00224 3.12703 D272 -0.01265 0.00002 -0.00056 0.00143 0.00087 -0.01178 D273 -0.00665 0.00000 -0.00051 0.00221 0.00170 -0.00495 D274 -3.14135 -0.00001 0.00070 -0.00211 -0.00141 3.14042 D275 3.13076 0.00003 -0.00088 0.00396 0.00308 3.13384 D276 -0.00394 0.00001 0.00033 -0.00036 -0.00003 -0.00397 D277 0.00836 0.00000 0.00037 -0.00084 -0.00047 0.00789 D278 -3.12840 -0.00001 0.00109 -0.00311 -0.00202 -3.13042 D279 -3.14015 0.00001 -0.00085 0.00350 0.00265 -3.13750 D280 0.00628 0.00000 -0.00013 0.00123 0.00110 0.00738 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.314842 0.001800 NO RMS Displacement 0.045495 0.001200 NO Predicted change in Energy=-1.065976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665665 0.006658 0.004631 2 6 0 -0.056641 1.200851 -0.204212 3 6 0 -1.464323 1.172106 -0.230642 4 6 0 -2.172302 -0.009567 0.005868 5 6 0 -1.450534 -1.181279 0.249255 6 6 0 -0.042227 -1.193669 0.224758 7 7 0 0.622719 -2.415381 0.464570 8 6 0 0.576038 -3.551386 -0.365238 9 6 0 -0.015448 -3.712175 -1.614281 10 6 0 0.112848 -4.948387 -2.236222 11 6 0 0.820002 -5.997984 -1.634098 12 6 0 1.412127 -5.829225 -0.390008 13 6 0 1.288794 -4.598145 0.257448 14 6 0 1.752698 -4.097598 1.533232 15 6 0 1.310042 -2.761527 1.639746 16 6 0 1.521500 -2.009929 2.789751 17 6 0 2.222916 -2.604792 3.831762 18 6 0 2.693570 -3.921078 3.733686 19 6 0 2.457491 -4.674594 2.591458 20 1 0 2.804871 -5.698984 2.525495 21 1 0 3.235731 -4.357070 4.564228 22 1 0 2.404930 -2.038791 4.737696 23 1 0 1.155308 -0.996915 2.870966 24 1 0 1.958734 -6.641135 0.075249 25 1 0 0.903440 -6.948748 -2.146832 26 1 0 -0.341324 -5.099084 -3.208447 27 1 0 -0.551688 -2.904948 -2.095560 28 6 0 -2.163869 -2.367777 0.609492 29 7 0 -2.753697 -3.303348 0.928386 30 7 0 -3.581723 -0.019384 -0.002269 31 6 0 -4.409600 0.435924 1.034282 32 6 0 -4.059582 0.957144 2.275668 33 6 0 -5.091997 1.313089 3.135890 34 6 0 -6.435446 1.147810 2.770745 35 6 0 -6.775008 0.618073 1.532750 36 6 0 -5.756222 0.254980 0.649484 37 6 0 -5.744981 -0.325754 -0.677074 38 6 0 -4.391845 -0.483830 -1.048783 39 6 0 -4.021378 -0.995454 -2.288323 40 6 0 -5.039166 -1.366859 -3.159365 41 6 0 -6.388611 -1.225682 -2.806660 42 6 0 -6.748900 -0.704263 -1.570935 43 1 0 -7.793135 -0.589708 -1.304616 44 1 0 -7.157014 -1.523848 -3.509841 45 1 0 -4.781283 -1.771028 -4.131170 46 1 0 -2.981076 -1.100983 -2.568891 47 1 0 -7.814528 0.485844 1.256351 48 1 0 -7.215582 1.434500 3.465728 49 1 0 -4.850476 1.723389 4.109306 50 1 0 -3.023924 1.080543 2.566129 51 6 0 -2.190790 2.352940 -0.583795 52 7 0 -2.791888 3.287593 -0.883834 53 7 0 0.592300 2.431743 -0.438066 54 6 0 1.281649 2.785225 -1.608546 55 6 0 1.513707 2.030379 -2.751952 56 6 0 2.202396 2.635760 -3.796508 57 6 0 2.639019 3.964451 -3.706371 58 6 0 2.382275 4.719842 -2.569592 59 6 0 1.692136 4.131825 -1.507922 60 6 0 1.220302 4.625145 -0.231653 61 6 0 0.532611 3.564317 0.395659 62 6 0 -0.059097 3.713871 1.646276 63 6 0 0.045696 4.953290 2.266367 64 6 0 0.728164 6.016864 1.660132 65 6 0 1.319286 5.859392 0.413956 66 1 0 1.847512 6.681948 -0.053804 67 1 0 0.793052 6.969889 2.171371 68 1 0 -0.410228 5.096439 3.238926 69 1 0 -0.580244 2.897158 2.128592 70 1 0 2.705995 5.752263 -2.508818 71 1 0 3.174423 4.407379 -4.537635 72 1 0 2.401900 2.067927 -4.697571 73 1 0 1.172508 1.006971 -2.824278 74 7 0 2.080577 0.007877 -0.007304 75 6 0 2.898241 -0.621034 -0.963943 76 6 0 2.544345 -1.328900 -2.108316 77 6 0 3.566201 -1.829673 -2.905959 78 6 0 4.913503 -1.623088 -2.581121 79 6 0 5.261991 -0.899834 -1.448993 80 6 0 4.250703 -0.390774 -0.631828 81 6 0 4.262734 0.403352 0.575919 82 6 0 2.917003 0.637551 0.932079 83 6 0 2.585170 1.354076 2.076716 84 6 0 3.622416 1.854734 2.854326 85 6 0 4.963628 1.640797 2.508185 86 6 0 5.290513 0.912025 1.373027 87 1 0 6.326920 0.736613 1.109121 88 1 0 5.748755 2.045720 3.135464 89 1 0 3.384541 2.419839 3.747882 90 1 0 1.555749 1.515700 2.363558 91 1 0 6.303413 -0.728121 -1.203116 92 1 0 5.686423 -2.027547 -3.223709 93 1 0 3.311569 -2.387178 -3.799674 94 1 0 1.510242 -1.481026 -2.383696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531195 0.0437730 0.0331963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.9966724758 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.9786019728 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.57D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 0.004741 -0.000868 -0.003969 Ang= 0.72 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161670843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 7134. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3226 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-14 for 4626 4589. Error on total polarization charges = 0.09887 SCF Done: E(RB3LYP) = -2482.49725273 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.34 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062824 -0.000568046 -0.000512025 2 6 0.000025561 0.000107076 0.000268587 3 6 -0.000542390 0.000651133 0.000464123 4 6 -0.000866060 0.000152272 0.000338228 5 6 -0.000686065 -0.000974084 -0.000447565 6 6 0.000785879 -0.000025840 -0.000496100 7 7 0.000698727 -0.000474831 0.000177695 8 6 -0.000487906 0.000272904 0.000403092 9 6 -0.000264572 0.000193342 0.000184286 10 6 -0.000106884 -0.000044766 -0.000001343 11 6 0.000085699 -0.000022883 0.000090892 12 6 0.000207233 -0.000010234 -0.000169138 13 6 -0.000019204 -0.000098590 -0.000244108 14 6 0.000404627 -0.000113374 -0.000031410 15 6 -0.000817416 0.000381889 -0.000245074 16 6 -0.000262750 0.000026506 0.000706878 17 6 0.000039836 -0.000154507 0.000032203 18 6 0.000026836 -0.000112792 -0.000115317 19 6 0.000097411 -0.000001974 0.000015156 20 1 0.000002392 -0.000058868 0.000021912 21 1 -0.000117050 -0.000021491 0.000045475 22 1 0.000050558 0.000089879 0.000041856 23 1 0.000281150 0.000995274 0.000020084 24 1 -0.000080576 0.000016691 -0.000021107 25 1 -0.000033094 -0.000016314 0.000000715 26 1 0.000080672 0.000029092 0.000005391 27 1 0.000415632 -0.000057943 0.000042696 28 6 0.000121884 0.001448563 0.000359188 29 7 0.000292669 -0.001087745 -0.000127891 30 7 0.000960424 0.000246966 -0.000148633 31 6 -0.000280457 -0.000890170 -0.000279657 32 6 0.000019811 -0.000004070 0.000120777 33 6 0.000023491 -0.000005510 0.000032602 34 6 0.000034119 0.000052040 -0.000027424 35 6 -0.000089342 0.000211805 0.000037884 36 6 0.000134602 -0.000278703 0.000222429 37 6 0.000108789 0.000358684 -0.000189909 38 6 -0.000333428 0.000588688 0.000302832 39 6 -0.000170456 -0.000180758 -0.000323386 40 6 -0.000008636 -0.000031148 -0.000066755 41 6 0.000065860 0.000012102 -0.000001646 42 6 -0.000118845 -0.000169403 -0.000016449 43 1 0.000044199 0.000022475 -0.000002263 44 1 0.000040318 -0.000003120 -0.000025051 45 1 -0.000039985 -0.000002706 0.000013779 46 1 -0.000019873 0.000038426 0.000029873 47 1 0.000042483 -0.000022991 -0.000013661 48 1 0.000034137 -0.000010035 0.000005548 49 1 -0.000037832 0.000050356 -0.000014099 50 1 0.000009078 -0.000012533 -0.000064203 51 6 0.000152938 -0.001272979 -0.001063671 52 7 0.000224254 0.000874398 0.000531537 53 7 -0.000381942 -0.000305741 -0.001096692 54 6 0.000170963 0.000163552 0.000618852 55 6 -0.000040340 -0.000183953 -0.000332362 56 6 0.000015742 0.000019710 -0.000096877 57 6 -0.000047880 0.000103973 0.000065556 58 6 -0.000278278 -0.000126070 -0.000123437 59 6 0.000147680 0.000037084 -0.000242061 60 6 -0.000255537 0.000005291 0.000197846 61 6 0.000554116 -0.000128563 0.000317880 62 6 -0.000282830 -0.000082356 0.000094512 63 6 -0.000035901 0.000079144 0.000086528 64 6 0.000059892 0.000014975 -0.000077022 65 6 0.000097384 -0.000048016 0.000099825 66 1 -0.000032668 0.000024812 0.000023229 67 1 -0.000032970 0.000008264 0.000003560 68 1 -0.000017078 -0.000049216 -0.000039433 69 1 0.000245561 0.000056727 -0.000009862 70 1 0.000020620 0.000071628 0.000055151 71 1 0.000025547 0.000066668 0.000018590 72 1 0.000016838 -0.000059096 -0.000000789 73 1 0.000002566 0.000155568 0.000809017 74 7 0.000300963 0.000547644 0.000077595 75 6 0.000091335 -0.000021113 0.000536983 76 6 0.000142373 0.000201985 -0.000078088 77 6 0.000005313 0.000109684 0.000017336 78 6 -0.000018255 -0.000096230 -0.000016165 79 6 -0.000037326 -0.000136076 -0.000062404 80 6 0.000060968 -0.000230711 -0.000434483 81 6 -0.000171856 0.000118707 0.000348744 82 6 -0.000016775 -0.000160448 -0.000114790 83 6 0.000351530 -0.000289274 -0.000099836 84 6 -0.000095076 0.000011447 -0.000021475 85 6 0.000167420 0.000115928 0.000001378 86 6 0.000276782 0.000097496 0.000091319 87 1 -0.000031631 0.000005360 0.000023043 88 1 -0.000054446 -0.000074679 -0.000044095 89 1 -0.000011012 -0.000005238 -0.000032262 90 1 -0.000010469 -0.000091489 -0.000202347 91 1 -0.000067384 0.000009922 -0.000020596 92 1 -0.000066265 0.000077080 0.000012544 93 1 0.000063504 -0.000009399 -0.000008478 94 1 0.000103202 -0.000097133 -0.000213763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448563 RMS 0.000307193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991765 RMS 0.000250462 Search for a local minimum. Step number 50 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 DE= 1.50D-04 DEPred=-1.07D-05 R=-1.40D+01 Trust test=-1.40D+01 RLast= 1.36D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 ITU= -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00025 0.00289 0.00707 0.00880 0.01001 Eigenvalues --- 0.01119 0.01219 0.01346 0.01412 0.01542 Eigenvalues --- 0.01618 0.01666 0.01745 0.01760 0.01770 Eigenvalues --- 0.01812 0.01823 0.01852 0.01872 0.01886 Eigenvalues --- 0.01902 0.01911 0.01914 0.01923 0.01924 Eigenvalues --- 0.01936 0.01942 0.01958 0.01966 0.01974 Eigenvalues --- 0.01990 0.02002 0.02028 0.02066 0.02071 Eigenvalues --- 0.02095 0.02106 0.02111 0.02122 0.02122 Eigenvalues --- 0.02124 0.02126 0.02130 0.02136 0.02142 Eigenvalues --- 0.02147 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02159 Eigenvalues --- 0.02162 0.02162 0.02163 0.02164 0.02168 Eigenvalues --- 0.02177 0.02178 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02202 Eigenvalues --- 0.02204 0.02206 0.02207 0.02210 0.02211 Eigenvalues --- 0.02213 0.02215 0.02219 0.02223 0.02247 Eigenvalues --- 0.02256 0.02323 0.02406 0.02514 0.02651 Eigenvalues --- 0.03020 0.03476 0.04937 0.05031 0.05170 Eigenvalues --- 0.05388 0.06331 0.10133 0.13248 0.14359 Eigenvalues --- 0.15381 0.15696 0.15819 0.15909 0.15947 Eigenvalues --- 0.15972 0.15988 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16006 Eigenvalues --- 0.16008 0.16017 0.16033 0.16050 0.16084 Eigenvalues --- 0.16876 0.18498 0.21113 0.21757 0.21935 Eigenvalues --- 0.21978 0.21998 0.21999 0.22001 0.22010 Eigenvalues --- 0.22104 0.22268 0.22484 0.22566 0.22599 Eigenvalues --- 0.22607 0.22663 0.22699 0.22811 0.22902 Eigenvalues --- 0.23373 0.23990 0.24073 0.24284 0.24459 Eigenvalues --- 0.24514 0.24542 0.24611 0.24654 0.24739 Eigenvalues --- 0.24891 0.24947 0.24962 0.24968 0.24977 Eigenvalues --- 0.25034 0.25052 0.25081 0.25222 0.25398 Eigenvalues --- 0.25939 0.26756 0.28474 0.28841 0.34498 Eigenvalues --- 0.35340 0.35551 0.35564 0.35565 0.35572 Eigenvalues --- 0.35573 0.35579 0.35580 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35585 0.35587 0.35588 Eigenvalues --- 0.35591 0.35596 0.35604 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35646 Eigenvalues --- 0.35691 0.35699 0.35751 0.35811 0.35826 Eigenvalues --- 0.35871 0.36035 0.36082 0.36396 0.36413 Eigenvalues --- 0.36617 0.36919 0.37509 0.38094 0.38450 Eigenvalues --- 0.38973 0.39909 0.40057 0.40393 0.40640 Eigenvalues --- 0.40706 0.40889 0.41128 0.41934 0.42033 Eigenvalues --- 0.42356 0.42601 0.42766 0.42806 0.42843 Eigenvalues --- 0.42877 0.42903 0.42951 0.43026 0.43165 Eigenvalues --- 0.43384 0.43617 0.43675 0.43737 0.43828 Eigenvalues --- 0.43929 0.44155 0.44206 0.44503 0.44559 Eigenvalues --- 0.44623 0.44637 0.44677 0.44858 0.44990 Eigenvalues --- 0.45451 0.45811 0.45846 0.46162 0.46273 Eigenvalues --- 0.46301 0.46311 0.46335 0.46379 0.46504 Eigenvalues --- 0.46752 0.46921 0.46991 0.47004 0.47021 Eigenvalues --- 0.47042 0.47052 0.47084 0.47188 0.47392 Eigenvalues --- 0.47403 0.47439 0.47450 0.47514 0.47536 Eigenvalues --- 0.48146 0.49463 0.49827 0.59338 1.34599 Eigenvalues --- 1.34749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 RFO step: Lambda=-3.28076692D-04. EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23640 0.25760 0.23978 0.26622 Iteration 1 RMS(Cart)= 0.03255621 RMS(Int)= 0.00015458 Iteration 2 RMS(Cart)= 0.00042696 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66675 0.00002 0.00043 0.00000 0.00043 2.66718 R2 2.66602 -0.00027 0.00171 0.00000 0.00171 2.66773 R3 2.67389 -0.00099 -0.00261 0.00000 -0.00261 2.67129 R4 2.66116 -0.00018 -0.00154 0.00000 -0.00153 2.65962 R5 2.66639 -0.00007 -0.00123 0.00000 -0.00123 2.66516 R6 2.64124 0.00013 0.00012 0.00000 0.00012 2.64136 R7 2.70359 -0.00027 -0.00107 0.00000 -0.00107 2.70252 R8 2.64095 -0.00001 0.00014 0.00000 0.00013 2.64109 R9 2.66353 0.00042 0.00298 0.00000 0.00298 2.66651 R10 2.66182 -0.00072 -0.00180 0.00000 -0.00181 2.66001 R11 2.70330 -0.00015 -0.00085 0.00000 -0.00085 2.70245 R12 2.66729 -0.00097 -0.00282 0.00000 -0.00282 2.66447 R13 2.65993 -0.00013 -0.00087 0.00000 -0.00087 2.65906 R14 2.65456 -0.00077 0.00081 0.00000 0.00081 2.65537 R15 2.62925 0.00019 -0.00003 0.00000 -0.00003 2.62922 R16 2.66677 0.00029 0.00043 0.00000 0.00043 2.66720 R17 2.62631 0.00006 -0.00012 0.00000 -0.00012 2.62619 R18 2.04475 0.00018 -0.00008 0.00000 -0.00008 2.04467 R19 2.64850 0.00009 -0.00031 0.00000 -0.00031 2.64818 R20 2.04772 0.00003 -0.00006 0.00000 -0.00006 2.04766 R21 2.62315 0.00015 0.00013 0.00000 0.00013 2.62327 R22 2.04738 0.00002 -0.00015 0.00000 -0.00015 2.04723 R23 2.63884 -0.00008 -0.00034 0.00000 -0.00034 2.63850 R24 2.04793 0.00004 -0.00011 0.00000 -0.00011 2.04782 R25 2.73415 0.00021 0.00006 0.00000 0.00006 2.73422 R26 2.66738 -0.00027 -0.00019 0.00000 -0.00019 2.66719 R27 2.63852 -0.00005 -0.00041 0.00000 -0.00041 2.63811 R28 2.62674 -0.00034 -0.00024 0.00000 -0.00024 2.62649 R29 2.62640 0.00009 0.00081 0.00000 0.00081 2.62721 R30 2.04133 0.00103 0.00199 0.00000 0.00199 2.04332 R31 2.64814 0.00034 -0.00039 0.00000 -0.00039 2.64775 R32 2.04772 0.00001 -0.00009 0.00000 -0.00009 2.04763 R33 2.62407 0.00019 0.00036 0.00000 0.00036 2.62443 R34 2.04739 0.00003 -0.00014 0.00000 -0.00014 2.04725 R35 2.04789 0.00005 -0.00012 0.00000 -0.00012 2.04777 R36 2.17514 0.00107 -0.00011 0.00000 -0.00011 2.17503 R37 2.65042 -0.00022 -0.00175 0.00000 -0.00175 2.64867 R38 2.65047 -0.00050 -0.00167 0.00000 -0.00167 2.64880 R39 2.62884 -0.00005 -0.00045 0.00000 -0.00045 2.62839 R40 2.66860 0.00016 0.00051 0.00000 0.00051 2.66911 R41 2.62703 0.00004 0.00004 0.00000 0.00004 2.62707 R42 2.04596 0.00001 -0.00003 0.00000 -0.00003 2.04593 R43 2.64933 0.00003 -0.00011 0.00000 -0.00010 2.64922 R44 2.04773 0.00004 -0.00009 0.00000 -0.00009 2.04764 R45 2.62431 -0.00001 -0.00008 0.00000 -0.00008 2.62423 R46 2.04737 0.00002 -0.00014 0.00000 -0.00014 2.04723 R47 2.63880 0.00002 -0.00006 0.00000 -0.00006 2.63875 R48 2.04796 0.00004 -0.00005 0.00000 -0.00005 2.04792 R49 2.73660 -0.00020 -0.00057 0.00000 -0.00057 2.73603 R50 2.66855 0.00003 0.00020 0.00000 0.00020 2.66876 R51 2.63893 -0.00003 0.00000 0.00000 0.00000 2.63893 R52 2.62901 -0.00021 -0.00043 0.00000 -0.00043 2.62857 R53 2.62702 0.00001 -0.00006 0.00000 -0.00006 2.62697 R54 2.04587 0.00002 -0.00006 0.00000 -0.00006 2.04581 R55 2.64921 0.00010 0.00001 0.00000 0.00002 2.64923 R56 2.04777 0.00003 -0.00010 0.00000 -0.00010 2.04767 R57 2.62441 -0.00001 -0.00011 0.00000 -0.00011 2.62430 R58 2.04738 0.00001 -0.00015 0.00000 -0.00015 2.04723 R59 2.04796 0.00004 -0.00004 0.00000 -0.00004 2.04792 R60 2.17517 0.00097 -0.00016 0.00000 -0.00016 2.17501 R61 2.65247 0.00108 0.00134 0.00000 0.00134 2.65382 R62 2.66001 -0.00024 -0.00181 0.00000 -0.00181 2.65820 R63 2.62599 0.00054 0.00050 0.00000 0.00050 2.62649 R64 2.66710 0.00023 0.00024 0.00000 0.00024 2.66733 R65 2.62657 0.00005 0.00042 0.00000 0.00042 2.62699 R66 2.04319 -0.00010 0.00097 0.00000 0.00097 2.04416 R67 2.64844 -0.00004 -0.00051 0.00000 -0.00051 2.64793 R68 2.04767 0.00003 -0.00009 0.00000 -0.00009 2.04758 R69 2.62447 -0.00021 0.00012 0.00000 0.00012 2.62459 R70 2.04741 0.00003 -0.00013 0.00000 -0.00013 2.04727 R71 2.63832 0.00005 -0.00018 0.00000 -0.00018 2.63814 R72 2.04788 0.00006 -0.00011 0.00000 -0.00011 2.04776 R73 2.73512 -0.00039 -0.00059 0.00000 -0.00059 2.73453 R74 2.66699 0.00004 0.00079 0.00000 0.00079 2.66778 R75 2.63884 -0.00005 -0.00035 0.00000 -0.00035 2.63849 R76 2.62973 -0.00007 -0.00043 0.00000 -0.00043 2.62930 R77 2.62641 0.00003 0.00001 0.00000 0.00001 2.62642 R78 2.04514 0.00008 -0.00011 0.00000 -0.00011 2.04502 R79 2.64863 -0.00006 -0.00049 0.00000 -0.00049 2.64814 R80 2.04774 0.00002 -0.00006 0.00000 -0.00006 2.04769 R81 2.62337 -0.00001 0.00013 0.00000 0.00013 2.62350 R82 2.04740 0.00001 -0.00015 0.00000 -0.00015 2.04724 R83 2.04791 0.00005 -0.00010 0.00000 -0.00010 2.04781 R84 2.65858 -0.00028 0.00102 0.00000 0.00102 2.65960 R85 2.65810 -0.00038 -0.00042 0.00000 -0.00042 2.65768 R86 2.62931 -0.00037 -0.00060 0.00000 -0.00060 2.62871 R87 2.66744 0.00003 -0.00018 0.00000 -0.00018 2.66726 R88 2.62611 0.00002 0.00004 0.00000 0.00004 2.62614 R89 2.04260 0.00006 -0.00033 0.00000 -0.00033 2.04228 R90 2.64792 0.00021 -0.00033 0.00000 -0.00033 2.64759 R91 2.04787 0.00001 -0.00005 0.00000 -0.00005 2.04782 R92 2.62274 0.00009 -0.00013 0.00000 -0.00013 2.62262 R93 2.04747 0.00002 -0.00011 0.00000 -0.00011 2.04735 R94 2.63859 0.00003 0.00005 0.00000 0.00005 2.63864 R95 2.04798 0.00007 -0.00010 0.00000 -0.00010 2.04787 R96 2.73158 0.00005 -0.00019 0.00000 -0.00019 2.73139 R97 2.66759 -0.00007 -0.00012 0.00000 -0.00012 2.66747 R98 2.63917 -0.00016 -0.00025 0.00000 -0.00025 2.63891 R99 2.62782 0.00014 -0.00058 0.00000 -0.00058 2.62724 R100 2.62612 0.00002 0.00023 0.00000 0.00023 2.62635 R101 2.04240 0.00003 -0.00037 0.00000 -0.00037 2.04203 R102 2.64861 -0.00007 -0.00071 0.00000 -0.00071 2.64790 R103 2.04787 0.00002 -0.00002 0.00000 -0.00002 2.04785 R104 2.62294 0.00010 0.00004 0.00000 0.00004 2.62298 R105 2.04743 0.00004 -0.00009 0.00000 -0.00009 2.04733 R106 2.04803 0.00003 -0.00020 0.00000 -0.00020 2.04783 A1 2.07859 0.00013 -0.00039 0.00000 -0.00038 2.07822 A2 2.10581 -0.00021 -0.00038 0.00000 -0.00038 2.10542 A3 2.09879 0.00008 0.00076 0.00000 0.00076 2.09955 A4 2.09111 -0.00025 0.00045 0.00000 0.00046 2.09157 A5 2.12626 -0.00000 -0.00152 0.00000 -0.00152 2.12474 A6 2.06512 0.00026 0.00124 0.00000 0.00124 2.06636 A7 2.11814 -0.00020 -0.00104 0.00000 -0.00103 2.11711 A8 2.08905 0.00054 0.00259 0.00000 0.00258 2.09164 A9 2.07415 -0.00034 -0.00145 0.00000 -0.00145 2.07270 A10 2.06770 0.00045 0.00226 0.00000 0.00227 2.06996 A11 2.10764 0.00007 -0.00056 0.00000 -0.00056 2.10708 A12 2.10785 -0.00051 -0.00171 0.00000 -0.00171 2.10614 A13 2.11848 -0.00052 -0.00173 0.00000 -0.00172 2.11676 A14 2.07341 -0.00015 -0.00204 0.00000 -0.00204 2.07137 A15 2.08937 0.00068 0.00388 0.00000 0.00388 2.09325 A16 2.09082 0.00039 0.00089 0.00000 0.00090 2.09172 A17 2.12534 -0.00095 -0.00241 0.00000 -0.00241 2.12294 A18 2.06652 0.00054 0.00140 0.00000 0.00139 2.06792 A19 2.19294 0.00142 0.00547 0.00000 0.00547 2.19841 A20 2.19682 -0.00199 -0.00673 0.00000 -0.00673 2.19009 A21 1.88656 0.00059 0.00138 0.00000 0.00139 1.88795 A22 2.26088 0.00039 0.00061 0.00000 0.00060 2.26149 A23 1.89839 -0.00053 -0.00062 0.00000 -0.00061 1.89778 A24 2.12365 0.00015 0.00008 0.00000 0.00008 2.12373 A25 2.05476 -0.00018 -0.00013 0.00000 -0.00012 2.05464 A26 2.12207 0.00024 0.00104 0.00000 0.00105 2.12311 A27 2.10632 -0.00006 -0.00089 0.00000 -0.00089 2.10543 A28 2.11819 0.00006 0.00019 0.00000 0.00019 2.11838 A29 2.07890 -0.00009 -0.00044 0.00000 -0.00043 2.07847 A30 2.08609 0.00002 0.00025 0.00000 0.00025 2.08634 A31 2.10509 0.00005 -0.00011 0.00000 -0.00011 2.10498 A32 2.08603 0.00000 0.00019 0.00000 0.00019 2.08621 A33 2.09207 -0.00005 -0.00008 0.00000 -0.00008 2.09200 A34 2.07722 0.00001 0.00021 0.00000 0.00022 2.07744 A35 2.10464 0.00004 -0.00006 0.00000 -0.00006 2.10458 A36 2.10131 -0.00005 -0.00015 0.00000 -0.00015 2.10116 A37 2.08743 -0.00010 -0.00025 0.00000 -0.00025 2.08718 A38 1.86963 0.00006 0.00020 0.00000 0.00021 1.86984 A39 2.32611 0.00004 0.00005 0.00000 0.00005 2.32615 A40 1.86863 -0.00007 0.00056 0.00000 0.00057 1.86920 A41 2.32840 0.00033 -0.00024 0.00000 -0.00024 2.32816 A42 2.08549 -0.00026 -0.00021 0.00000 -0.00021 2.08528 A43 1.90028 -0.00003 -0.00103 0.00000 -0.00103 1.89926 A44 2.25665 -0.00075 -0.00059 0.00000 -0.00059 2.25605 A45 2.12532 0.00078 0.00140 0.00000 0.00140 2.12672 A46 2.05514 -0.00050 -0.00172 0.00000 -0.00172 2.05342 A47 2.11496 0.00019 0.00338 0.00000 0.00338 2.11834 A48 2.11308 0.00031 -0.00166 0.00000 -0.00166 2.11142 A49 2.11655 0.00005 0.00081 0.00000 0.00081 2.11736 A50 2.08061 -0.00014 -0.00117 0.00000 -0.00117 2.07944 A51 2.08602 0.00009 0.00037 0.00000 0.00037 2.08638 A52 2.10619 0.00004 0.00006 0.00000 0.00006 2.10625 A53 2.08565 0.00003 0.00016 0.00000 0.00016 2.08581 A54 2.09126 -0.00007 -0.00019 0.00000 -0.00019 2.09107 A55 2.07717 -0.00011 -0.00036 0.00000 -0.00035 2.07681 A56 2.10169 0.00003 -0.00006 0.00000 -0.00006 2.10163 A57 2.10426 0.00008 0.00043 0.00000 0.00043 2.10469 A58 2.19410 0.00055 0.00197 0.00000 0.00197 2.19607 A59 2.19468 -0.00069 -0.00284 0.00000 -0.00284 2.19184 A60 1.89441 0.00015 0.00087 0.00000 0.00086 1.89528 A61 2.25572 0.00013 0.00013 0.00000 0.00014 2.25587 A62 1.89641 -0.00010 -0.00031 0.00000 -0.00031 1.89611 A63 2.13069 -0.00003 0.00036 0.00000 0.00036 2.13105 A64 2.05021 0.00002 -0.00018 0.00000 -0.00018 2.05003 A65 2.12092 0.00005 0.00060 0.00000 0.00060 2.12152 A66 2.11205 -0.00006 -0.00042 0.00000 -0.00042 2.11164 A67 2.11801 0.00003 0.00012 0.00000 0.00012 2.11813 A68 2.07978 -0.00004 -0.00026 0.00000 -0.00026 2.07951 A69 2.08540 0.00001 0.00014 0.00000 0.00014 2.08554 A70 2.10768 -0.00003 -0.00007 0.00000 -0.00007 2.10761 A71 2.08489 0.00005 0.00030 0.00000 0.00030 2.08519 A72 2.09061 -0.00002 -0.00023 0.00000 -0.00023 2.09038 A73 2.07679 0.00004 0.00024 0.00000 0.00023 2.07702 A74 2.10417 -0.00003 -0.00023 0.00000 -0.00022 2.10394 A75 2.10223 -0.00001 -0.00001 0.00000 -0.00001 2.10222 A76 2.08294 -0.00002 -0.00046 0.00000 -0.00046 2.08248 A77 1.86878 -0.00004 -0.00015 0.00000 -0.00015 1.86863 A78 2.33140 0.00006 0.00064 0.00000 0.00065 2.33205 A79 1.86863 -0.00004 -0.00027 0.00000 -0.00027 1.86836 A80 2.33154 0.00013 0.00089 0.00000 0.00090 2.33244 A81 2.08293 -0.00009 -0.00057 0.00000 -0.00057 2.08236 A82 1.89652 0.00004 -0.00012 0.00000 -0.00012 1.89640 A83 2.25592 -0.00021 -0.00035 0.00000 -0.00034 2.25557 A84 2.13041 0.00018 0.00064 0.00000 0.00065 2.13106 A85 2.05055 -0.00009 -0.00032 0.00000 -0.00032 2.05022 A86 2.12073 0.00005 0.00054 0.00000 0.00054 2.12127 A87 2.11191 0.00004 -0.00022 0.00000 -0.00022 2.11169 A88 2.11788 0.00001 0.00008 0.00000 0.00008 2.11795 A89 2.07982 -0.00004 -0.00029 0.00000 -0.00029 2.07953 A90 2.08548 0.00003 0.00022 0.00000 0.00022 2.08570 A91 2.10760 -0.00001 0.00001 0.00000 0.00001 2.10761 A92 2.08483 0.00005 0.00029 0.00000 0.00029 2.08512 A93 2.09075 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-0.00885 -0.00018 -0.00777 0.00000 -0.00778 -0.01663 D207 0.00196 0.00000 0.00169 0.00000 0.00170 0.00366 D208 -3.13424 -0.00007 -0.00115 0.00000 -0.00114 -3.13539 D209 -0.00529 -0.00001 -0.00058 0.00000 -0.00058 -0.00587 D210 3.13715 0.00001 0.00036 0.00000 0.00036 3.13750 D211 3.13097 0.00007 0.00224 0.00000 0.00224 3.13320 D212 -0.00979 0.00008 0.00318 0.00000 0.00318 -0.00661 D213 0.00229 0.00001 0.00006 0.00000 0.00005 0.00234 D214 -3.13958 0.00001 0.00071 0.00000 0.00071 -3.13888 D215 -3.14015 0.00000 -0.00089 0.00000 -0.00089 -3.14103 D216 0.00116 0.00000 -0.00024 0.00000 -0.00024 0.00093 D217 0.00417 -0.00002 -0.00062 0.00000 -0.00061 0.00356 D218 -3.14070 -0.00001 0.00061 0.00000 0.00062 -3.14008 D219 -3.13714 -0.00002 -0.00127 0.00000 -0.00127 -3.13841 D220 0.00118 -0.00001 -0.00004 0.00000 -0.00003 0.00114 D221 0.04133 0.00000 -0.00131 0.00000 -0.00131 0.04002 D222 3.14074 0.00004 0.00097 0.00000 0.00098 -3.14147 D223 -3.09931 -0.00014 -0.00194 0.00000 -0.00194 -3.10125 D224 0.00010 -0.00010 0.00035 0.00000 0.00035 0.00045 D225 3.13772 0.00005 0.00299 0.00000 0.00299 3.14071 D226 0.03269 0.00013 0.00546 0.00000 0.00546 0.03815 D227 -0.00483 0.00019 0.00362 0.00000 0.00362 -0.00121 D228 -3.10986 0.00027 0.00609 0.00000 0.00609 -3.10377 D229 3.11749 -0.00002 0.00074 0.00000 0.00075 3.11824 D230 -0.01238 -0.00008 -0.00038 0.00000 -0.00038 -0.01275 D231 0.02263 -0.00004 -0.00177 0.00000 -0.00177 0.02085 D232 -3.10725 -0.00010 -0.00289 0.00000 -0.00289 -3.11014 D233 -3.12380 -0.00001 -0.00117 0.00000 -0.00117 -3.12497 D234 0.00451 -0.00003 -0.00405 0.00000 -0.00405 0.00046 D235 -0.02020 0.00001 0.00086 0.00000 0.00086 -0.01934 D236 3.10811 -0.00001 -0.00201 0.00000 -0.00201 3.10610 D237 -0.00917 0.00004 0.00141 0.00000 0.00141 -0.00776 D238 3.13750 0.00000 0.00083 0.00000 0.00083 3.13833 D239 3.12085 0.00010 0.00251 0.00000 0.00251 3.12336 D240 -0.01566 0.00006 0.00193 0.00000 0.00193 -0.01373 D241 -0.00692 -0.00000 -0.00012 0.00000 -0.00012 -0.00705 D242 3.14073 0.00001 0.00150 0.00000 0.00150 -3.14095 D243 3.12957 0.00004 0.00046 0.00000 0.00046 3.13003 D244 -0.00596 0.00005 0.00208 0.00000 0.00208 -0.00388 D245 0.00962 -0.00003 -0.00083 0.00000 -0.00083 0.00879 D246 -3.12772 0.00000 0.00047 0.00000 0.00047 -3.12725 D247 -3.13807 -0.00005 -0.00245 0.00000 -0.00245 -3.14052 D248 0.00779 -0.00001 -0.00116 0.00000 -0.00116 0.00663 D249 0.00361 0.00003 0.00046 0.00000 0.00046 0.00407 D250 -3.12059 0.00005 0.00423 0.00000 0.00423 -3.11637 D251 3.14095 -0.00001 -0.00083 0.00000 -0.00083 3.14012 D252 0.01675 0.00001 0.00294 0.00000 0.00294 0.01968 D253 -0.00737 0.00014 0.00618 0.00000 0.00618 -0.00119 D254 3.12158 0.00001 0.00068 0.00000 0.00068 3.12226 D255 3.11843 0.00012 0.00276 0.00000 0.00276 3.12119 D256 -0.03581 -0.00001 -0.00274 0.00000 -0.00274 -0.03855 D257 0.00754 -0.00021 -0.00606 0.00000 -0.00606 0.00148 D258 3.11618 -0.00029 -0.00833 0.00000 -0.00832 3.10785 D259 -3.12340 -0.00010 -0.00144 0.00000 -0.00144 -3.12485 D260 -0.01477 -0.00018 -0.00371 0.00000 -0.00371 -0.01848 D261 -3.12594 0.00024 0.00801 0.00000 0.00801 -3.11793 D262 0.01238 0.00015 0.00607 0.00000 0.00607 0.01845 D263 0.00172 0.00010 0.00197 0.00000 0.00197 0.00369 D264 3.14004 0.00001 0.00002 0.00000 0.00002 3.14006 D265 3.11857 0.00004 -0.00011 0.00000 -0.00011 3.11846 D266 -0.01610 0.00008 0.00263 0.00000 0.00263 -0.01347 D267 0.01750 0.00014 0.00264 0.00000 0.00264 0.02014 D268 -3.11718 0.00017 0.00539 0.00000 0.00538 -3.11180 D269 -0.00771 -0.00001 0.00007 0.00000 0.00007 -0.00765 D270 3.13666 0.00001 0.00159 0.00000 0.00159 3.13825 D271 3.12703 -0.00004 -0.00264 0.00000 -0.00264 3.12439 D272 -0.01178 -0.00003 -0.00112 0.00000 -0.00112 -0.01290 D273 -0.00495 -0.00007 -0.00174 0.00000 -0.00174 -0.00669 D274 3.14042 0.00004 0.00186 0.00000 0.00186 -3.14091 D275 3.13384 -0.00009 -0.00327 0.00000 -0.00327 3.13058 D276 -0.00397 0.00003 0.00033 0.00000 0.00033 -0.00364 D277 0.00789 0.00003 0.00068 0.00000 0.00068 0.00857 D278 -3.13042 0.00012 0.00263 0.00000 0.00263 -3.12779 D279 -3.13750 -0.00009 -0.00293 0.00000 -0.00293 -3.14042 D280 0.00738 0.00000 -0.00097 0.00000 -0.00098 0.00640 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.231532 0.001800 NO RMS Displacement 0.032606 0.001200 NO Predicted change in Energy=-9.722191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664480 0.004652 -0.000300 2 6 0 -0.054260 1.201985 -0.204950 3 6 0 -1.461324 1.179168 -0.226261 4 6 0 -2.171952 -0.003012 -0.000069 5 6 0 -1.455447 -1.180893 0.229082 6 6 0 -0.048058 -1.196000 0.208572 7 7 0 0.614795 -2.417828 0.444791 8 6 0 0.567920 -3.556377 -0.380725 9 6 0 -0.019310 -3.720930 -1.631269 10 6 0 0.103792 -4.961664 -2.245064 11 6 0 0.800955 -6.012242 -1.633462 12 6 0 1.388573 -5.839807 -0.387667 13 6 0 1.271604 -4.603930 0.251389 14 6 0 1.736383 -4.097722 1.524656 15 6 0 1.304925 -2.757311 1.620778 16 6 0 1.522060 -1.997054 2.763856 17 6 0 2.219897 -2.589774 3.810052 18 6 0 2.680083 -3.910290 3.722698 19 6 0 2.436846 -4.671792 2.587054 20 1 0 2.776462 -5.699184 2.528853 21 1 0 3.221642 -4.342821 4.555340 22 1 0 2.406932 -2.017326 4.710839 23 1 0 1.161096 -0.980719 2.840910 24 1 0 1.928913 -6.651987 0.084256 25 1 0 0.880793 -6.966483 -2.140112 26 1 0 -0.348433 -5.115399 -3.217686 27 1 0 -0.553088 -2.915507 -2.118184 28 6 0 -2.177010 -2.368439 0.567001 29 7 0 -2.767185 -3.311689 0.861492 30 7 0 -3.583000 -0.007738 -0.002590 31 6 0 -4.406675 0.407929 1.052542 32 6 0 -4.052469 0.886854 2.309416 33 6 0 -5.082135 1.219268 3.182290 34 6 0 -6.426804 1.073353 2.813610 35 6 0 -6.770476 0.586939 1.559125 36 6 0 -5.754812 0.247072 0.663162 37 6 0 -5.747546 -0.285050 -0.683335 38 6 0 -4.395307 -0.431923 -1.063223 39 6 0 -4.027356 -0.907579 -2.317492 40 6 0 -5.047175 -1.251009 -3.197544 41 6 0 -6.395833 -1.118989 -2.838312 42 6 0 -6.753308 -0.635793 -1.586403 43 1 0 -7.796985 -0.529946 -1.314430 44 1 0 -7.165997 -1.395169 -3.548393 45 1 0 -4.791276 -1.626288 -4.181326 46 1 0 -2.987785 -1.007214 -2.602764 47 1 0 -7.811027 0.470138 1.279763 48 1 0 -7.204791 1.341167 3.518348 49 1 0 -4.837201 1.596766 4.167994 50 1 0 -3.016022 0.997254 2.602225 51 6 0 -2.187308 2.365085 -0.560583 52 7 0 -2.780811 3.307272 -0.851725 53 7 0 0.600089 2.430430 -0.432591 54 6 0 1.293075 2.780800 -1.602711 55 6 0 1.522860 2.025241 -2.746427 56 6 0 2.221215 2.626728 -3.787108 57 6 0 2.669252 3.951041 -3.692820 58 6 0 2.413904 4.707248 -2.556192 59 6 0 1.712800 4.124444 -1.498967 60 6 0 1.236818 4.620830 -0.225785 61 6 0 0.538652 3.564128 0.397853 62 6 0 -0.057397 3.717175 1.645732 63 6 0 0.051625 4.956028 2.266235 64 6 0 0.742976 6.015506 1.663506 65 6 0 1.339094 5.854456 0.420092 66 1 0 1.874731 6.673828 -0.044700 67 1 0 0.811569 6.967960 2.175153 68 1 0 -0.407476 5.101276 3.236953 69 1 0 -0.587458 2.904611 2.125199 70 1 0 2.744885 5.737201 -2.493726 71 1 0 3.211825 4.390825 -4.521008 72 1 0 2.418936 2.058870 -4.688488 73 1 0 1.171381 1.005251 -2.825228 74 7 0 2.078055 0.003356 -0.005076 75 6 0 2.898030 -0.627900 -0.958981 76 6 0 2.546134 -1.335745 -2.103599 77 6 0 3.569578 -1.839702 -2.897223 78 6 0 4.916093 -1.637574 -2.567114 79 6 0 5.262538 -0.915518 -1.433677 80 6 0 4.249718 -0.402266 -0.620999 81 6 0 4.259142 0.395715 0.584107 82 6 0 2.912769 0.629876 0.937598 83 6 0 2.578052 1.341182 2.084278 84 6 0 3.613501 1.839881 2.865751 85 6 0 4.955144 1.628921 2.520973 86 6 0 5.284690 0.903430 1.384456 87 1 0 6.321645 0.728286 1.122966 88 1 0 5.738988 2.030521 3.151896 89 1 0 3.373493 2.399804 3.761985 90 1 0 1.548350 1.498580 2.371727 91 1 0 6.303494 -0.746885 -1.183966 92 1 0 5.690460 -2.043096 -3.207186 93 1 0 3.316456 -2.396695 -3.791653 94 1 0 1.512576 -1.486131 -2.381287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531823 0.0437470 0.0332348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.5013918001 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.4832823980 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002132 0.000394 0.001391 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161847075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1776 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 2790 2765. Error on total polarization charges = 0.09882 SCF Done: E(RB3LYP) = -2482.49737205 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214825 -0.000452103 -0.000429488 2 6 -0.000423202 0.000156761 -0.000498308 3 6 0.000516428 -0.000307460 0.000192047 4 6 -0.000373003 0.000186011 -0.000136335 5 6 0.000255266 0.000187497 -0.000204779 6 6 0.000011733 0.000324816 0.000251084 7 7 -0.000276256 -0.000348387 -0.000322763 8 6 0.000014124 -0.000011716 -0.000037108 9 6 0.000047976 0.000045271 0.000043201 10 6 -0.000022738 -0.000050790 0.000035262 11 6 -0.000008524 -0.000023919 0.000015937 12 6 -0.000017318 -0.000024073 -0.000042555 13 6 -0.000009423 0.000118049 -0.000078932 14 6 0.000004767 -0.000059265 0.000006024 15 6 0.000148775 -0.000021487 0.000048319 16 6 -0.000071258 -0.000027502 0.000019789 17 6 0.000154647 0.000174899 0.000134261 18 6 -0.000068750 -0.000215492 0.000057309 19 6 -0.000055226 0.000087228 -0.000074667 20 1 -0.000019184 -0.000092111 -0.000022115 21 1 -0.000041349 -0.000059751 -0.000052677 22 1 -0.000003772 0.000046385 -0.000028925 23 1 -0.000005790 0.000037530 -0.000039227 24 1 -0.000044975 -0.000044886 -0.000058980 25 1 -0.000007210 -0.000066228 0.000014364 26 1 0.000038760 0.000010405 0.000050189 27 1 0.000263843 0.000127183 0.000046170 28 6 -0.000520909 0.000762203 0.000401561 29 7 0.000563895 -0.000960628 -0.000307997 30 7 -0.000105163 -0.000038855 0.000243226 31 6 -0.000217995 -0.000261864 -0.000020191 32 6 -0.000021160 0.000088438 -0.000009966 33 6 -0.000026237 0.000012759 0.000007568 34 6 0.000027797 0.000021793 -0.000015562 35 6 -0.000025854 0.000012553 0.000001186 36 6 0.000099695 -0.000108215 0.000070785 37 6 0.000125703 0.000097836 -0.000050156 38 6 -0.000156661 0.000252622 0.000065357 39 6 -0.000031252 -0.000023453 -0.000046711 40 6 -0.000019473 -0.000013317 -0.000021354 41 6 0.000036460 -0.000004809 -0.000010854 42 6 -0.000026076 -0.000001590 -0.000023111 43 1 0.000069383 0.000002480 -0.000014192 44 1 0.000060229 -0.000015054 0.000031022 45 1 -0.000017149 -0.000023492 0.000060401 46 1 -0.000078386 -0.000012452 0.000035377 47 1 0.000069253 0.000003018 0.000008288 48 1 0.000053665 0.000015863 -0.000040167 49 1 -0.000024323 0.000030590 -0.000070916 50 1 -0.000033196 0.000010535 -0.000020823 51 6 -0.000301128 -0.000950580 -0.000381384 52 7 0.000594616 0.000951576 0.000326752 53 7 -0.000164888 -0.000368112 0.000149357 54 6 -0.000075787 -0.000041603 0.000193584 55 6 -0.000000915 -0.000128570 -0.000180402 56 6 0.000131674 -0.000118156 -0.000173389 57 6 -0.000116435 0.000246422 -0.000025786 58 6 -0.000062034 -0.000027972 0.000070578 59 6 0.000116835 -0.000162992 0.000032349 60 6 0.000061283 -0.000119078 -0.000021819 61 6 -0.000161017 0.000166935 -0.000070944 62 6 -0.000087071 0.000000272 -0.000015895 63 6 -0.000009170 -0.000015274 -0.000029087 64 6 -0.000029237 0.000025153 0.000027423 65 6 -0.000010092 0.000040964 0.000032587 66 1 -0.000046464 0.000052404 0.000057019 67 1 -0.000005274 0.000060183 -0.000011965 68 1 0.000034953 -0.000008586 -0.000038503 69 1 0.000137365 -0.000051373 -0.000066606 70 1 -0.000026467 0.000097315 0.000005228 71 1 -0.000024464 0.000055879 0.000058149 72 1 0.000020620 -0.000070879 0.000035229 73 1 -0.000172838 0.000434593 0.000504956 74 7 -0.000381048 -0.000063583 0.000743925 75 6 0.000112999 -0.000091695 0.000046593 76 6 0.000007812 0.000185806 -0.000098540 77 6 0.000152164 0.000017867 0.000090540 78 6 -0.000096245 -0.000023699 0.000000570 79 6 -0.000028000 0.000037849 -0.000110280 80 6 0.000067169 0.000201141 0.000031379 81 6 -0.000117985 -0.000187610 -0.000052620 82 6 0.000093856 0.000087841 0.000011015 83 6 0.000014988 0.000151343 -0.000204424 84 6 0.000148906 0.000008021 -0.000076740 85 6 -0.000036893 -0.000010199 0.000023785 86 6 0.000198004 -0.000001992 0.000057045 87 1 -0.000108202 -0.000009932 0.000026871 88 1 -0.000068217 0.000033412 -0.000019052 89 1 -0.000005313 0.000031715 -0.000017050 90 1 0.000203705 0.000085766 -0.000080103 91 1 -0.000105844 0.000011042 -0.000028193 92 1 -0.000061825 -0.000031700 0.000015397 93 1 0.000043715 -0.000032980 0.000011380 94 1 0.000136777 -0.000010761 -0.000008796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960628 RMS 0.000188022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168463 RMS 0.000162406 Search for a local minimum. Step number 51 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 DE= -1.19D-04 DEPred=-9.72D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.54D-02 DXNew= 8.4090D-02 2.8630D-01 Trust test= 1.23D+00 RLast= 9.54D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 ITU= 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00090 0.00498 0.00793 0.00899 0.00940 Eigenvalues --- 0.01087 0.01179 0.01414 0.01481 0.01596 Eigenvalues --- 0.01633 0.01669 0.01745 0.01761 0.01772 Eigenvalues --- 0.01811 0.01830 0.01864 0.01880 0.01898 Eigenvalues --- 0.01902 0.01907 0.01911 0.01924 0.01933 Eigenvalues --- 0.01938 0.01952 0.01960 0.01966 0.01984 Eigenvalues --- 0.01991 0.02000 0.02027 0.02061 0.02062 Eigenvalues --- 0.02093 0.02104 0.02121 0.02122 0.02122 Eigenvalues --- 0.02125 0.02126 0.02130 0.02138 0.02142 Eigenvalues --- 0.02150 0.02153 0.02153 0.02155 0.02157 Eigenvalues --- 0.02157 0.02157 0.02159 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02165 0.02175 Eigenvalues --- 0.02177 0.02188 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02196 0.02198 0.02202 0.02204 Eigenvalues --- 0.02205 0.02207 0.02209 0.02211 0.02212 Eigenvalues --- 0.02215 0.02217 0.02221 0.02222 0.02230 Eigenvalues --- 0.02274 0.02318 0.02494 0.02526 0.02579 Eigenvalues --- 0.03237 0.03561 0.04946 0.05028 0.05175 Eigenvalues --- 0.05444 0.05882 0.09758 0.13914 0.14692 Eigenvalues --- 0.15292 0.15566 0.15838 0.15918 0.15951 Eigenvalues --- 0.15969 0.15991 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16009 0.16023 0.16029 0.16047 0.16086 Eigenvalues --- 0.16932 0.19265 0.20518 0.21582 0.21930 Eigenvalues --- 0.21963 0.21999 0.22000 0.22001 0.22025 Eigenvalues --- 0.22103 0.22173 0.22393 0.22576 0.22599 Eigenvalues --- 0.22606 0.22660 0.22726 0.22760 0.22890 Eigenvalues --- 0.23554 0.23919 0.24006 0.24371 0.24447 Eigenvalues --- 0.24509 0.24566 0.24617 0.24734 0.24797 Eigenvalues --- 0.24942 0.24955 0.24971 0.24983 0.24992 Eigenvalues --- 0.25019 0.25032 0.25137 0.25273 0.25752 Eigenvalues --- 0.26227 0.27327 0.28111 0.29212 0.34718 Eigenvalues --- 0.35548 0.35564 0.35565 0.35571 0.35572 Eigenvalues --- 0.35574 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35586 0.35588 0.35591 Eigenvalues --- 0.35591 0.35603 0.35604 0.35607 0.35609 Eigenvalues --- 0.35609 0.35610 0.35610 0.35616 0.35672 Eigenvalues --- 0.35695 0.35729 0.35768 0.35804 0.35835 Eigenvalues --- 0.36020 0.36062 0.36103 0.36387 0.36486 Eigenvalues --- 0.36653 0.36733 0.37368 0.38332 0.38410 Eigenvalues --- 0.39673 0.39835 0.40128 0.40445 0.40653 Eigenvalues --- 0.40878 0.40928 0.41253 0.41846 0.42087 Eigenvalues --- 0.42391 0.42404 0.42763 0.42803 0.42846 Eigenvalues --- 0.42889 0.42898 0.42941 0.43046 0.43220 Eigenvalues --- 0.43291 0.43596 0.43735 0.43801 0.43836 Eigenvalues --- 0.44017 0.44149 0.44433 0.44507 0.44576 Eigenvalues --- 0.44622 0.44649 0.44680 0.44911 0.45012 Eigenvalues --- 0.45406 0.45846 0.46023 0.46237 0.46276 Eigenvalues --- 0.46298 0.46314 0.46331 0.46411 0.46494 Eigenvalues --- 0.46825 0.46918 0.46990 0.47005 0.47022 Eigenvalues --- 0.47043 0.47054 0.47100 0.47157 0.47386 Eigenvalues --- 0.47403 0.47430 0.47460 0.47523 0.47534 Eigenvalues --- 0.48243 0.49730 0.53511 0.64531 1.33684 Eigenvalues --- 1.34645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 RFO step: Lambda=-7.27126008D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18496 0.00000 0.36837 0.44667 0.00000 Iteration 1 RMS(Cart)= 0.01520978 RMS(Int)= 0.00002291 Iteration 2 RMS(Cart)= 0.00007203 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66718 -0.00007 0.00002 0.00000 0.00002 2.66720 R2 2.66773 0.00013 -0.00020 0.00000 -0.00020 2.66753 R3 2.67129 -0.00017 0.00011 0.00000 0.00011 2.67140 R4 2.65962 0.00046 0.00104 0.00000 0.00104 2.66066 R5 2.66516 0.00038 0.00005 0.00000 0.00005 2.66521 R6 2.64136 -0.00038 -0.00079 0.00000 -0.00079 2.64057 R7 2.70252 0.00014 0.00016 0.00000 0.00016 2.70269 R8 2.64109 -0.00014 -0.00065 0.00000 -0.00065 2.64044 R9 2.66651 -0.00024 0.00046 0.00000 0.00046 2.66697 R10 2.66001 0.00003 0.00030 0.00000 0.00030 2.66032 R11 2.70245 0.00016 0.00016 0.00000 0.00016 2.70260 R12 2.66447 0.00039 0.00047 0.00000 0.00047 2.66494 R13 2.65906 -0.00001 0.00037 0.00000 0.00037 2.65943 R14 2.65537 -0.00006 -0.00035 0.00000 -0.00035 2.65502 R15 2.62922 0.00019 0.00024 0.00000 0.00024 2.62945 R16 2.66720 0.00006 0.00000 0.00000 0.00000 2.66720 R17 2.62619 0.00015 0.00028 0.00000 0.00028 2.62647 R18 2.04467 0.00024 0.00042 0.00000 0.00042 2.04509 R19 2.64818 0.00015 0.00016 0.00000 0.00016 2.64835 R20 2.04766 0.00006 0.00011 0.00000 0.00011 2.04777 R21 2.62327 0.00011 0.00013 0.00000 0.00013 2.62340 R22 2.04723 0.00007 0.00012 0.00000 0.00012 2.04735 R23 2.63850 0.00004 0.00006 0.00000 0.00006 2.63856 R24 2.04782 0.00008 0.00015 0.00000 0.00015 2.04797 R25 2.73422 -0.00002 -0.00013 0.00000 -0.00013 2.73408 R26 2.66719 0.00005 0.00004 0.00000 0.00004 2.66723 R27 2.63811 0.00010 0.00020 0.00000 0.00020 2.63831 R28 2.62649 -0.00002 -0.00003 0.00000 -0.00003 2.62646 R29 2.62721 -0.00007 -0.00027 0.00000 -0.00027 2.62694 R30 2.04332 0.00004 -0.00011 0.00000 -0.00011 2.04321 R31 2.64775 0.00024 0.00045 0.00000 0.00045 2.64820 R32 2.04763 0.00005 0.00009 0.00000 0.00009 2.04772 R33 2.62443 -0.00007 -0.00018 0.00000 -0.00018 2.62426 R34 2.04725 0.00009 0.00015 0.00000 0.00015 2.04740 R35 2.04777 0.00009 0.00017 0.00000 0.00017 2.04795 R36 2.17503 0.00116 0.00066 0.00000 0.00066 2.17569 R37 2.64867 -0.00006 -0.00060 0.00000 -0.00060 2.64807 R38 2.64880 -0.00006 -0.00069 0.00000 -0.00069 2.64811 R39 2.62839 0.00011 0.00017 0.00000 0.00017 2.62856 R40 2.66911 0.00012 0.00039 0.00000 0.00039 2.66950 R41 2.62707 0.00006 0.00007 0.00000 0.00007 2.62715 R42 2.04593 0.00004 0.00008 0.00000 0.00008 2.04600 R43 2.64922 0.00009 0.00015 0.00000 0.00015 2.64938 R44 2.04764 0.00008 0.00015 0.00000 0.00015 2.04779 R45 2.62423 0.00008 0.00012 0.00000 0.00012 2.62435 R46 2.04723 0.00007 0.00012 0.00000 0.00012 2.04735 R47 2.63875 0.00008 0.00014 0.00000 0.00014 2.63889 R48 2.04792 0.00007 0.00014 0.00000 0.00014 2.04806 R49 2.73603 -0.00001 -0.00007 0.00000 -0.00007 2.73597 R50 2.66876 0.00018 0.00057 0.00000 0.00057 2.66932 R51 2.63893 0.00003 0.00002 0.00000 0.00002 2.63895 R52 2.62857 0.00005 0.00006 0.00000 0.00006 2.62864 R53 2.62697 0.00008 0.00014 0.00000 0.00014 2.62711 R54 2.04581 0.00009 0.00019 0.00000 0.00019 2.04600 R55 2.64923 0.00012 0.00017 0.00000 0.00017 2.64940 R56 2.04767 0.00007 0.00013 0.00000 0.00013 2.04780 R57 2.62430 0.00005 0.00009 0.00000 0.00009 2.62439 R58 2.04723 0.00007 0.00012 0.00000 0.00012 2.04735 R59 2.04792 0.00007 0.00014 0.00000 0.00014 2.04806 R60 2.17501 0.00117 0.00068 0.00000 0.00068 2.17569 R61 2.65382 0.00084 0.00122 0.00000 0.00122 2.65504 R62 2.65820 0.00028 0.00120 0.00000 0.00120 2.65940 R63 2.62649 0.00023 0.00007 0.00000 0.00007 2.62655 R64 2.66733 0.00020 0.00018 0.00000 0.00018 2.66752 R65 2.62699 -0.00003 -0.00008 0.00000 -0.00008 2.62691 R66 2.04416 -0.00043 -0.00103 0.00000 -0.00103 2.04313 R67 2.64793 0.00009 0.00018 0.00000 0.00018 2.64811 R68 2.04758 0.00006 0.00014 0.00000 0.00014 2.04772 R69 2.62459 -0.00026 -0.00039 0.00000 -0.00039 2.62420 R70 2.04727 0.00008 0.00012 0.00000 0.00012 2.04740 R71 2.63814 0.00012 0.00014 0.00000 0.00014 2.63828 R72 2.04776 0.00010 0.00019 0.00000 0.00019 2.04796 R73 2.73453 -0.00019 -0.00050 0.00000 -0.00050 2.73403 R74 2.66778 -0.00017 -0.00071 0.00000 -0.00071 2.66707 R75 2.63849 0.00005 0.00006 0.00000 0.00006 2.63855 R76 2.62930 0.00014 0.00014 0.00000 0.00014 2.62944 R77 2.62642 0.00007 0.00017 0.00000 0.00017 2.62659 R78 2.04502 0.00014 0.00023 0.00000 0.00023 2.04526 R79 2.64814 0.00009 0.00013 0.00000 0.00013 2.64827 R80 2.04769 0.00005 0.00008 0.00000 0.00008 2.04777 R81 2.62350 0.00000 -0.00004 0.00000 -0.00004 2.62347 R82 2.04724 0.00006 0.00010 0.00000 0.00010 2.04734 R83 2.04781 0.00009 0.00016 0.00000 0.00016 2.04797 R84 2.65960 -0.00034 -0.00108 0.00000 -0.00108 2.65852 R85 2.65768 -0.00001 0.00003 0.00000 0.00003 2.65770 R86 2.62871 -0.00017 -0.00017 0.00000 -0.00017 2.62854 R87 2.66726 0.00009 0.00014 0.00000 0.00014 2.66740 R88 2.62614 0.00004 0.00009 0.00000 0.00009 2.62623 R89 2.04228 0.00013 0.00031 0.00000 0.00031 2.04258 R90 2.64759 0.00028 0.00044 0.00000 0.00044 2.64803 R91 2.04782 0.00004 0.00006 0.00000 0.00006 2.04788 R92 2.62262 0.00017 0.00028 0.00000 0.00028 2.62290 R93 2.04735 0.00006 0.00012 0.00000 0.00012 2.04748 R94 2.63864 0.00002 0.00006 0.00000 0.00006 2.63870 R95 2.04787 0.00011 0.00020 0.00000 0.00020 2.04808 R96 2.73139 0.00011 0.00011 0.00000 0.00011 2.73149 R97 2.66747 -0.00004 0.00020 0.00000 0.00020 2.66767 R98 2.63891 -0.00006 -0.00009 0.00000 -0.00009 2.63883 R99 2.62724 0.00041 0.00064 0.00000 0.00064 2.62788 R100 2.62635 -0.00001 -0.00003 0.00000 -0.00003 2.62632 R101 2.04203 0.00023 0.00036 0.00000 0.00036 2.04239 R102 2.64790 0.00017 0.00026 0.00000 0.00026 2.64816 R103 2.04785 0.00003 0.00005 0.00000 0.00005 2.04790 R104 2.62298 0.00012 0.00006 0.00000 0.00006 2.62305 R105 2.04733 0.00007 0.00014 0.00000 0.00014 2.04747 R106 2.04783 0.00011 0.00022 0.00000 0.00022 2.04805 A1 2.07822 0.00023 0.00127 0.00000 0.00127 2.07949 A2 2.10542 -0.00106 -0.00253 0.00000 -0.00253 2.10289 A3 2.09955 0.00083 0.00126 0.00000 0.00126 2.10080 A4 2.09157 -0.00020 -0.00106 0.00000 -0.00106 2.09051 A5 2.12474 -0.00022 0.00109 0.00000 0.00109 2.12584 A6 2.06636 0.00043 0.00010 0.00000 0.00010 2.06646 A7 2.11711 -0.00013 -0.00056 0.00000 -0.00056 2.11656 A8 2.09164 0.00040 0.00141 0.00000 0.00141 2.09305 A9 2.07270 -0.00028 -0.00070 0.00000 -0.00070 2.07200 A10 2.06996 0.00034 0.00148 0.00000 0.00148 2.07144 A11 2.10708 -0.00031 -0.00083 0.00000 -0.00083 2.10625 A12 2.10614 -0.00003 -0.00064 0.00000 -0.00064 2.10549 A13 2.11676 -0.00008 -0.00068 0.00000 -0.00068 2.11608 A14 2.07137 0.00015 0.00057 0.00000 0.00057 2.07193 A15 2.09325 -0.00007 0.00032 0.00000 0.00032 2.09357 A16 2.09172 -0.00016 -0.00058 0.00000 -0.00058 2.09115 A17 2.12294 0.00044 0.00109 0.00000 0.00109 2.12403 A18 2.06792 -0.00028 -0.00047 0.00000 -0.00047 2.06745 A19 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-3.13076 -0.00003 -0.00303 0.00000 -0.00303 -3.13380 D136 0.01872 -0.00004 -0.00601 0.00000 -0.00601 0.01271 D137 -0.00214 0.00002 0.00020 0.00000 0.00020 -0.00194 D138 -3.12648 -0.00002 -0.00386 0.00000 -0.00386 -3.13034 D139 3.13290 0.00002 0.00268 0.00000 0.00268 3.13557 D140 0.00856 -0.00001 -0.00139 0.00000 -0.00139 0.00717 D141 3.13112 0.00002 0.00360 0.00000 0.00360 3.13472 D142 -0.00793 0.00001 0.00288 0.00000 0.00288 -0.00505 D143 -0.00182 0.00001 0.00034 0.00000 0.00034 -0.00148 D144 -3.14087 -0.00000 -0.00039 0.00000 -0.00039 -3.14126 D145 -3.13002 -0.00004 -0.00344 0.00000 -0.00344 -3.13346 D146 0.01025 -0.00003 -0.00327 0.00000 -0.00327 0.00699 D147 -0.00954 0.00000 0.00154 0.00000 0.00153 -0.00800 D148 3.13073 0.00001 0.00171 0.00000 0.00171 3.13244 D149 0.00407 0.00000 -0.00067 0.00000 -0.00067 0.00339 D150 -3.13967 0.00000 -0.00024 0.00000 -0.00024 -3.13991 D151 -3.13621 -0.00001 -0.00085 0.00000 -0.00085 -3.13706 D152 0.00324 -0.00001 -0.00042 0.00000 -0.00042 0.00282 D153 0.00236 -0.00000 -0.00033 0.00000 -0.00033 0.00203 D154 3.14092 0.00000 0.00026 0.00000 0.00026 3.14118 D155 -3.13708 -0.00000 -0.00076 0.00000 -0.00076 -3.13784 D156 0.00148 0.00000 -0.00017 0.00000 -0.00017 0.00131 D157 -0.00346 -0.00001 0.00049 0.00000 0.00049 -0.00297 D158 3.13558 0.00001 0.00122 0.00000 0.00122 3.13680 D159 3.14117 -0.00001 -0.00010 0.00000 -0.00010 3.14107 D160 -0.00297 0.00000 0.00063 0.00000 0.00063 -0.00234 D161 -0.03446 0.00006 0.00449 0.00000 0.00449 -0.02997 D162 3.05679 0.00000 0.00394 0.00000 0.00394 3.06073 D163 -3.05693 0.00010 0.00024 0.00000 0.00024 -3.05670 D164 0.03431 0.00004 -0.00031 0.00000 -0.00031 0.03400 D165 -3.05925 -0.00014 -0.00466 0.00000 -0.00466 -3.06391 D166 0.10285 -0.00012 -0.00489 0.00000 -0.00489 0.09796 D167 -0.03738 -0.00003 0.00049 0.00000 0.00049 -0.03689 D168 3.12472 -0.00000 0.00026 0.00000 0.00026 3.12498 D169 3.11668 -0.00002 -0.00032 0.00000 -0.00032 3.11637 D170 -0.02500 0.00006 0.00078 0.00000 0.00078 -0.02422 D171 0.03123 0.00003 0.00024 0.00000 0.00024 0.03147 D172 -3.11045 0.00011 0.00133 0.00000 0.00133 -3.10912 D173 -3.12875 -0.00003 -0.00015 0.00000 -0.00015 -3.12890 D174 -0.01806 -0.00005 -0.00001 0.00000 -0.00001 -0.01807 D175 -0.03315 -0.00004 -0.00051 0.00000 -0.00051 -0.03365 D176 3.07755 -0.00006 -0.00037 0.00000 -0.00037 3.07718 D177 -0.00867 -0.00001 0.00014 0.00000 0.00014 -0.00854 D178 3.13600 0.00002 0.00037 0.00000 0.00037 3.13637 D179 3.13301 -0.00009 -0.00096 0.00000 -0.00096 3.13205 D180 -0.00550 -0.00006 -0.00072 0.00000 -0.00072 -0.00622 D181 -0.01202 -0.00002 -0.00030 0.00000 -0.00030 -0.01232 D182 3.14046 0.00002 0.00016 0.00000 0.00016 3.14063 D183 3.12648 -0.00005 -0.00054 0.00000 -0.00054 3.12595 D184 -0.00422 -0.00001 -0.00008 0.00000 -0.00008 -0.00429 D185 0.01037 0.00002 0.00003 0.00000 0.00003 0.01041 D186 -3.12083 0.00003 0.00053 0.00000 0.00053 -3.12030 D187 3.14104 -0.00002 -0.00043 0.00000 -0.00043 3.14061 D188 0.00984 -0.00001 0.00007 0.00000 0.00007 0.00990 D189 0.01150 0.00002 0.00037 0.00000 0.00037 0.01187 D190 -3.08937 0.00002 0.00011 0.00000 0.00011 -3.08926 D191 -3.14047 0.00000 -0.00012 0.00000 -0.00012 -3.14059 D192 0.04185 0.00001 -0.00038 0.00000 -0.00038 0.04146 D193 -0.00484 0.00003 0.00031 0.00000 0.00031 -0.00454 D194 -3.14017 0.00002 0.00076 0.00000 0.00076 -3.13941 D195 3.09964 0.00003 0.00057 0.00000 0.00057 3.10021 D196 -0.03569 0.00002 0.00102 0.00000 0.00102 -0.03467 D197 0.02592 0.00000 -0.00048 0.00000 -0.00048 0.02543 D198 -3.13427 -0.00002 -0.00027 0.00000 -0.00027 -3.13454 D199 -3.12091 0.00001 -0.00087 0.00000 -0.00087 -3.12178 D200 0.00209 -0.00001 -0.00065 0.00000 -0.00065 0.00143 D201 3.12904 0.00001 -0.00003 0.00000 -0.00003 3.12900 D202 -0.01052 0.00001 -0.00007 0.00000 -0.00007 -0.01059 D203 -0.00568 0.00000 0.00047 0.00000 0.00047 -0.00521 D204 3.13795 0.00000 0.00043 0.00000 0.00043 3.13838 D205 3.12242 -0.00001 0.00063 0.00000 0.00063 3.12304 D206 -0.01663 -0.00005 0.00010 0.00000 0.00010 -0.01653 D207 0.00366 0.00001 0.00036 0.00000 0.00036 0.00403 D208 -3.13539 -0.00003 -0.00017 0.00000 -0.00017 -3.13555 D209 -0.00587 -0.00001 0.00009 0.00000 0.00009 -0.00578 D210 3.13750 -0.00002 -0.00036 0.00000 -0.00036 3.13714 D211 3.13320 0.00003 0.00062 0.00000 0.00062 3.13382 D212 -0.00661 0.00002 0.00016 0.00000 0.00016 -0.00645 D213 0.00234 -0.00000 -0.00027 0.00000 -0.00027 0.00208 D214 -3.13888 -0.00001 -0.00054 0.00000 -0.00054 -3.13941 D215 -3.14103 0.00001 0.00019 0.00000 0.00019 -3.14084 D216 0.00093 0.00001 -0.00008 0.00000 -0.00008 0.00085 D217 0.00356 0.00000 -0.00003 0.00000 -0.00003 0.00353 D218 -3.14008 0.00000 0.00002 0.00000 0.00002 -3.14007 D219 -3.13841 0.00001 0.00024 0.00000 0.00024 -3.13816 D220 0.00114 0.00001 0.00029 0.00000 0.00029 0.00143 D221 0.04002 0.00000 -0.00021 0.00000 -0.00021 0.03981 D222 -3.14147 -0.00002 -0.00096 0.00000 -0.00096 3.14075 D223 -3.10125 0.00005 0.00143 0.00000 0.00143 -3.09983 D224 0.00045 0.00003 0.00067 0.00000 0.00067 0.00112 D225 3.14071 0.00001 0.00092 0.00000 0.00092 -3.14156 D226 0.03815 -0.00000 0.00042 0.00000 0.00042 0.03857 D227 -0.00121 -0.00005 -0.00073 0.00000 -0.00073 -0.00194 D228 -3.10377 -0.00005 -0.00122 0.00000 -0.00122 -3.10499 D229 3.11824 0.00000 0.00017 0.00000 0.00017 3.11841 D230 -0.01275 -0.00002 -0.00090 0.00000 -0.00090 -0.01365 D231 0.02085 0.00003 0.00103 0.00000 0.00103 0.02189 D232 -3.11014 0.00001 -0.00004 0.00000 -0.00004 -3.11018 D233 -3.12497 -0.00002 -0.00071 0.00000 -0.00071 -3.12568 D234 0.00046 -0.00001 -0.00037 0.00000 -0.00037 0.00010 D235 -0.01934 -0.00004 -0.00142 0.00000 -0.00142 -0.02076 D236 3.10610 -0.00003 -0.00108 0.00000 -0.00108 3.10502 D237 -0.00776 0.00000 -0.00005 0.00000 -0.00005 -0.00780 D238 3.13833 -0.00003 -0.00071 0.00000 -0.00071 3.13762 D239 3.12336 0.00002 0.00101 0.00000 0.00101 3.12437 D240 -0.01373 -0.00000 0.00035 0.00000 0.00035 -0.01338 D241 -0.00705 -0.00002 -0.00055 0.00000 -0.00055 -0.00759 D242 -3.14095 -0.00002 -0.00055 0.00000 -0.00055 -3.14150 D243 3.13003 0.00000 0.00012 0.00000 0.00012 3.13015 D244 -0.00388 0.00001 0.00012 0.00000 0.00012 -0.00376 D245 0.00879 0.00001 0.00016 0.00000 0.00016 0.00895 D246 -3.12725 0.00001 0.00025 0.00000 0.00025 -3.12700 D247 -3.14052 0.00001 0.00016 0.00000 0.00016 -3.14035 D248 0.00663 0.00001 0.00025 0.00000 0.00025 0.00688 D249 0.00407 0.00002 0.00079 0.00000 0.00079 0.00486 D250 -3.11637 0.00000 0.00035 0.00000 0.00035 -3.11602 D251 3.14012 0.00002 0.00070 0.00000 0.00070 3.14082 D252 0.01968 0.00001 0.00026 0.00000 0.00026 0.01994 D253 -0.00119 -0.00002 -0.00008 0.00000 -0.00008 -0.00127 D254 3.12226 0.00003 0.00175 0.00000 0.00175 3.12401 D255 3.12119 -0.00001 0.00032 0.00000 0.00032 3.12151 D256 -0.03855 0.00004 0.00215 0.00000 0.00215 -0.03640 D257 0.00148 0.00004 0.00049 0.00000 0.00049 0.00198 D258 3.10785 0.00005 0.00094 0.00000 0.00094 3.10880 D259 -3.12485 -0.00000 -0.00105 0.00000 -0.00105 -3.12590 D260 -0.01848 0.00000 -0.00060 0.00000 -0.00060 -0.01908 D261 -3.11793 -0.00006 -0.00161 0.00000 -0.00161 -3.11954 D262 0.01845 -0.00003 -0.00120 0.00000 -0.00120 0.01724 D263 0.00369 -0.00000 0.00040 0.00000 0.00040 0.00409 D264 3.14006 0.00002 0.00081 0.00000 0.00081 3.14087 D265 3.11846 -0.00000 0.00090 0.00000 0.00090 3.11937 D266 -0.01347 -0.00002 0.00072 0.00000 0.00072 -0.01276 D267 0.02014 -0.00000 0.00037 0.00000 0.00037 0.02051 D268 -3.11180 -0.00002 0.00018 0.00000 0.00018 -3.11161 D269 -0.00765 0.00000 0.00005 0.00000 0.00005 -0.00760 D270 3.13825 -0.00002 -0.00035 0.00000 -0.00035 3.13790 D271 3.12439 0.00002 0.00024 0.00000 0.00024 3.12463 D272 -0.01290 0.00000 -0.00016 0.00000 -0.00016 -0.01306 D273 -0.00669 -0.00000 -0.00023 0.00000 -0.00023 -0.00692 D274 -3.14091 -0.00002 -0.00055 0.00000 -0.00055 -3.14146 D275 3.13058 0.00002 0.00017 0.00000 0.00017 3.13075 D276 -0.00364 0.00000 -0.00016 0.00000 -0.00016 -0.00380 D277 0.00857 0.00000 -0.00000 0.00000 -0.00000 0.00857 D278 -3.12779 -0.00002 -0.00041 0.00000 -0.00041 -3.12820 D279 -3.14042 0.00002 0.00033 0.00000 0.00033 -3.14010 D280 0.00640 -0.00000 -0.00009 0.00000 -0.00009 0.00632 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.071543 0.001800 NO RMS Displacement 0.015215 0.001200 NO Predicted change in Energy=-2.861403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662847 -0.000986 -0.003003 2 6 0 -0.049577 1.199727 -0.209995 3 6 0 -1.457234 1.182394 -0.233582 4 6 0 -2.172034 0.003840 -0.004230 5 6 0 -1.461865 -1.176476 0.229966 6 6 0 -0.054403 -1.198081 0.209390 7 7 0 0.602374 -2.423112 0.447480 8 6 0 0.548015 -3.562229 -0.377129 9 6 0 -0.046759 -3.726385 -1.624294 10 6 0 0.069430 -4.968428 -2.237122 11 6 0 0.766653 -6.020479 -1.627928 12 6 0 1.361359 -5.848384 -0.385378 13 6 0 1.251678 -4.611239 0.252589 14 6 0 1.724058 -4.105583 1.523196 15 6 0 1.296848 -2.763865 1.620318 16 6 0 1.520838 -2.003921 2.762263 17 6 0 2.221651 -2.597883 3.805573 18 6 0 2.678313 -3.919785 3.716868 19 6 0 2.427803 -4.681088 2.582786 20 1 0 2.764063 -5.709636 2.523805 21 1 0 3.222565 -4.353452 4.547263 22 1 0 2.413913 -2.025367 4.705277 23 1 0 1.161917 -0.987065 2.841110 24 1 0 1.901553 -6.661617 0.085077 25 1 0 0.840615 -6.975747 -2.133663 26 1 0 -0.388933 -5.122025 -3.206953 27 1 0 -0.581660 -2.920224 -2.109238 28 6 0 -2.189314 -2.360381 0.568396 29 7 0 -2.783323 -3.301649 0.862886 30 7 0 -3.583329 0.005243 -0.008307 31 6 0 -4.404829 0.412552 1.051349 32 6 0 -4.048266 0.880203 2.311897 33 6 0 -5.076335 1.210074 3.187675 34 6 0 -6.421772 1.073362 2.817969 35 6 0 -6.767826 0.599168 1.559395 36 6 0 -5.753896 0.261778 0.660419 37 6 0 -5.748846 -0.256133 -0.691580 38 6 0 -4.396928 -0.404275 -1.073221 39 6 0 -4.030702 -0.872372 -2.330873 40 6 0 -5.051994 -1.205111 -3.213437 41 6 0 -6.400218 -1.070784 -2.853080 42 6 0 -6.755886 -0.596305 -1.597278 43 1 0 -7.799266 -0.489745 -1.324146 44 1 0 -7.171562 -1.338774 -3.565115 45 1 0 -4.797610 -1.574136 -4.200051 46 1 0 -2.991477 -0.974520 -2.616896 47 1 0 -7.809068 0.490425 1.279068 48 1 0 -7.198551 1.339069 3.524934 49 1 0 -4.829524 1.578645 4.176374 50 1 0 -3.011293 0.984090 2.605380 51 6 0 -2.179817 2.369999 -0.569644 52 7 0 -2.769913 3.314057 -0.863054 53 7 0 0.609974 2.426426 -0.432139 54 6 0 1.315049 2.782649 -1.594014 55 6 0 1.553352 2.037097 -2.742588 56 6 0 2.263241 2.645244 -3.771471 57 6 0 2.715370 3.967124 -3.662328 58 6 0 2.451748 4.713877 -2.521599 59 6 0 1.738670 4.124016 -1.476264 60 6 0 1.253359 4.613195 -0.204115 61 6 0 0.546084 3.555136 0.405957 62 6 0 -0.059959 3.702166 1.649821 63 6 0 0.048300 4.936623 2.279350 64 6 0 0.748400 5.997708 1.689524 65 6 0 1.354535 5.842473 0.450241 66 1 0 1.897096 6.662703 -0.005102 67 1 0 0.815662 6.946731 2.207793 68 1 0 -0.418843 5.077051 3.246983 69 1 0 -0.597593 2.888940 2.119919 70 1 0 2.785046 5.742362 -2.446720 71 1 0 3.266892 4.412177 -4.481831 72 1 0 2.466588 2.083872 -4.675747 73 1 0 1.199816 1.019710 -2.836836 74 7 0 2.076457 -0.006662 -0.010926 75 6 0 2.892291 -0.638097 -0.967416 76 6 0 2.535227 -1.342511 -2.112442 77 6 0 3.555453 -1.848063 -2.909267 78 6 0 4.903467 -1.650530 -2.581520 79 6 0 5.254789 -0.931089 -1.447738 80 6 0 4.245290 -0.415912 -0.632097 81 6 0 4.259188 0.380649 0.573972 82 6 0 2.914049 0.617596 0.930718 83 6 0 2.582956 1.329399 2.078549 84 6 0 3.621195 1.826104 2.857559 85 6 0 4.961707 1.612789 2.509284 86 6 0 5.287320 0.886748 1.371945 87 1 0 6.323557 0.710371 1.107958 88 1 0 5.747971 2.013283 3.138022 89 1 0 3.384567 2.386601 3.754366 90 1 0 1.554107 1.488823 2.368632 91 1 0 6.296977 -0.766034 -1.200318 92 1 0 5.675341 -2.057589 -3.223735 93 1 0 3.298720 -2.403131 -3.803905 94 1 0 1.500304 -1.489815 -2.387317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532064 0.0437332 0.0332275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2857307806 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2676238747 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001291 0.000241 0.001851 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161582763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 5220 4880. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 7157. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-14 for 2798 2771. Error on total polarization charges = 0.09875 SCF Done: E(RB3LYP) = -2482.49740367 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001108 -0.000148072 -0.000113326 2 6 -0.000043934 0.000025612 -0.000098940 3 6 0.000145520 -0.000124072 0.000049431 4 6 -0.000007323 0.000043142 -0.000057014 5 6 0.000067531 0.000126242 -0.000062408 6 6 0.000058826 0.000119504 0.000052340 7 7 -0.000205984 -0.000151045 0.000013191 8 6 -0.000032301 0.000058193 -0.000032787 9 6 -0.000002002 0.000005929 0.000045787 10 6 -0.000001024 -0.000002739 0.000018324 11 6 -0.000004142 -0.000009758 -0.000004621 12 6 -0.000004678 -0.000006085 0.000002721 13 6 -0.000003101 0.000005843 -0.000038168 14 6 0.000003344 -0.000008730 0.000001882 15 6 0.000098512 -0.000005864 -0.000031074 16 6 -0.000015075 -0.000002490 0.000024807 17 6 0.000035539 0.000031223 0.000040343 18 6 -0.000028226 -0.000056367 0.000013133 19 6 -0.000025481 0.000021949 -0.000016812 20 1 -0.000004643 -0.000031026 -0.000000657 21 1 -0.000006391 -0.000019619 -0.000019260 22 1 -0.000000862 0.000011496 -0.000013071 23 1 -0.000029384 0.000086581 0.000039668 24 1 -0.000009414 -0.000020322 -0.000012965 25 1 -0.000002993 -0.000020312 0.000009544 26 1 0.000011407 -0.000000360 0.000018341 27 1 0.000102962 0.000040251 0.000004418 28 6 -0.000161337 0.000195260 0.000132412 29 7 0.000175276 -0.000258507 -0.000093825 30 7 -0.000141471 -0.000000445 0.000076438 31 6 -0.000023523 -0.000017371 0.000001808 32 6 -0.000015039 0.000022932 -0.000003297 33 6 -0.000007259 0.000005383 0.000002042 34 6 0.000008287 0.000001428 -0.000005209 35 6 -0.000002036 -0.000019065 -0.000006231 36 6 0.000013191 0.000013658 0.000020064 37 6 0.000021912 -0.000018233 -0.000015970 38 6 -0.000006722 0.000010459 0.000007913 39 6 -0.000008674 0.000000035 0.000004032 40 6 -0.000004617 -0.000002634 -0.000005368 41 6 0.000009704 0.000002702 -0.000002004 42 6 0.000001855 0.000022494 0.000000038 43 1 0.000021007 0.000000806 -0.000005916 44 1 0.000018650 -0.000003397 0.000011984 45 1 -0.000005597 -0.000004561 0.000020975 46 1 -0.000026156 -0.000006910 0.000012890 47 1 0.000020750 0.000002766 0.000005440 48 1 0.000016249 0.000006285 -0.000013964 49 1 -0.000008329 0.000006294 -0.000023588 50 1 -0.000010486 0.000003731 -0.000007559 51 6 -0.000098055 -0.000254170 -0.000084438 52 7 0.000184980 0.000262951 0.000083403 53 7 -0.000119440 -0.000034059 0.000017619 54 6 0.000001664 -0.000020103 0.000088022 55 6 0.000008161 -0.000038595 -0.000095494 56 6 0.000027131 -0.000010662 -0.000050230 57 6 -0.000042644 0.000063480 -0.000005927 58 6 -0.000012490 0.000001418 0.000015758 59 6 0.000048315 -0.000056094 0.000021533 60 6 0.000025391 -0.000003526 0.000007489 61 6 -0.000092577 0.000006080 -0.000003745 62 6 -0.000048152 -0.000017783 -0.000042024 63 6 0.000002163 -0.000016962 -0.000018261 64 6 -0.000014395 0.000005561 0.000013363 65 6 -0.000004922 0.000009709 -0.000002392 66 1 -0.000012093 0.000021421 0.000011816 67 1 -0.000003055 0.000019655 -0.000007897 68 1 0.000010405 0.000001781 -0.000014205 69 1 0.000064119 -0.000017297 -0.000010966 70 1 -0.000008952 0.000031996 -0.000007251 71 1 -0.000006035 0.000016566 0.000019194 72 1 0.000010113 -0.000020382 0.000014070 73 1 -0.000027855 0.000130424 0.000052696 74 7 -0.000129488 -0.000038212 0.000200601 75 6 0.000043950 -0.000066311 -0.000024860 76 6 0.000019111 0.000032914 -0.000018111 77 6 0.000046772 0.000003982 0.000033157 78 6 -0.000032297 -0.000004578 0.000005965 79 6 -0.000007590 0.000016109 -0.000022079 80 6 0.000021915 0.000096854 0.000053217 81 6 -0.000024707 -0.000079469 -0.000045818 82 6 0.000048067 -0.000003903 -0.000022032 83 6 -0.000002304 0.000017500 -0.000064196 84 6 0.000051516 -0.000009245 -0.000028231 85 6 -0.000022699 -0.000003279 0.000008806 86 6 0.000040447 0.000008001 0.000010102 87 1 -0.000031721 -0.000013900 0.000015714 88 1 -0.000020881 0.000012447 -0.000005720 89 1 0.000003568 0.000012088 -0.000003205 90 1 0.000079827 0.000042943 -0.000008261 91 1 -0.000030123 0.000008459 -0.000019939 92 1 -0.000017436 -0.000015912 0.000004230 93 1 0.000016687 -0.000008970 0.000004244 94 1 0.000072181 -0.000021140 -0.000021654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262951 RMS 0.000056291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331687 RMS 0.000045083 Search for a local minimum. Step number 52 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 DE= -3.16D-05 DEPred=-2.86D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.4142D-01 1.3282D-01 Trust test= 1.10D+00 RLast= 4.43D-02 DXMaxT set to 1.33D-01 ITU= 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 ITU= 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00178 0.00382 0.00658 0.00841 0.01072 Eigenvalues --- 0.01186 0.01227 0.01389 0.01555 0.01588 Eigenvalues --- 0.01647 0.01700 0.01743 0.01757 0.01774 Eigenvalues --- 0.01808 0.01820 0.01835 0.01881 0.01899 Eigenvalues --- 0.01902 0.01908 0.01921 0.01925 0.01928 Eigenvalues --- 0.01937 0.01945 0.01957 0.01968 0.01973 Eigenvalues --- 0.01995 0.02001 0.02019 0.02066 0.02088 Eigenvalues --- 0.02091 0.02114 0.02120 0.02122 0.02123 Eigenvalues --- 0.02125 0.02129 0.02136 0.02141 0.02141 Eigenvalues --- 0.02151 0.02152 0.02153 0.02153 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02161 0.02163 0.02163 0.02167 0.02173 Eigenvalues --- 0.02175 0.02190 0.02193 0.02194 0.02195 Eigenvalues --- 0.02196 0.02196 0.02198 0.02199 0.02203 Eigenvalues --- 0.02204 0.02207 0.02207 0.02210 0.02213 Eigenvalues --- 0.02214 0.02216 0.02221 0.02245 0.02250 Eigenvalues --- 0.02295 0.02322 0.02381 0.02489 0.02575 Eigenvalues --- 0.03155 0.03556 0.04986 0.05037 0.05243 Eigenvalues --- 0.06189 0.06284 0.10112 0.13097 0.14508 Eigenvalues --- 0.15576 0.15739 0.15862 0.15919 0.15952 Eigenvalues --- 0.15970 0.15992 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16007 Eigenvalues --- 0.16009 0.16023 0.16035 0.16067 0.16136 Eigenvalues --- 0.16633 0.20530 0.21120 0.21529 0.21956 Eigenvalues --- 0.21987 0.21999 0.22000 0.22001 0.22028 Eigenvalues --- 0.22089 0.22302 0.22465 0.22600 0.22606 Eigenvalues --- 0.22627 0.22657 0.22701 0.22768 0.23034 Eigenvalues --- 0.23892 0.24017 0.24123 0.24165 0.24448 Eigenvalues --- 0.24517 0.24546 0.24625 0.24708 0.24757 Eigenvalues --- 0.24941 0.24951 0.24976 0.24987 0.24995 Eigenvalues --- 0.25037 0.25047 0.25163 0.25438 0.25895 Eigenvalues --- 0.26345 0.27749 0.28995 0.30452 0.34743 Eigenvalues --- 0.35356 0.35563 0.35564 0.35570 0.35572 Eigenvalues --- 0.35573 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35586 0.35587 0.35589 Eigenvalues --- 0.35591 0.35601 0.35604 0.35606 0.35608 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35691 Eigenvalues --- 0.35697 0.35740 0.35798 0.35813 0.35888 Eigenvalues --- 0.35995 0.36039 0.36333 0.36472 0.36644 Eigenvalues --- 0.36674 0.37213 0.37570 0.37968 0.38248 Eigenvalues --- 0.39729 0.40035 0.40136 0.40465 0.40674 Eigenvalues --- 0.40724 0.40898 0.41113 0.41894 0.42046 Eigenvalues --- 0.42272 0.42631 0.42778 0.42817 0.42857 Eigenvalues --- 0.42870 0.42903 0.42970 0.43077 0.43219 Eigenvalues --- 0.43421 0.43608 0.43722 0.43804 0.43930 Eigenvalues --- 0.44115 0.44176 0.44515 0.44583 0.44621 Eigenvalues --- 0.44655 0.44776 0.44811 0.44940 0.45142 Eigenvalues --- 0.45608 0.45849 0.46045 0.46256 0.46278 Eigenvalues --- 0.46307 0.46332 0.46340 0.46450 0.46572 Eigenvalues --- 0.46804 0.46947 0.46994 0.47012 0.47025 Eigenvalues --- 0.47043 0.47098 0.47128 0.47240 0.47386 Eigenvalues --- 0.47405 0.47430 0.47483 0.47503 0.47539 Eigenvalues --- 0.48168 0.49144 0.51262 0.65134 1.29737 Eigenvalues --- 1.34644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 RFO step: Lambda=-6.59492453D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44389 0.00000 0.00000 0.00000 0.55611 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00297773 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00001 0.00010 0.00000 0.00010 2.66729 R2 2.66753 -0.00013 -0.00013 0.00000 -0.00013 2.66740 R3 2.67140 -0.00012 0.00003 0.00000 0.00003 2.67143 R4 2.66066 0.00016 0.00023 0.00000 0.00023 2.66089 R5 2.66521 0.00015 0.00005 0.00000 0.00005 2.66526 R6 2.64057 -0.00010 -0.00008 0.00000 -0.00008 2.64049 R7 2.70269 0.00005 0.00006 0.00000 0.00006 2.70275 R8 2.64044 -0.00004 -0.00008 0.00000 -0.00008 2.64035 R9 2.66697 -0.00013 -0.00015 0.00000 -0.00015 2.66682 R10 2.66032 0.00002 0.00012 0.00000 0.00012 2.66043 R11 2.70260 0.00005 0.00006 0.00000 0.00006 2.70266 R12 2.66494 0.00011 0.00020 0.00000 0.00020 2.66514 R13 2.65943 -0.00005 0.00000 0.00000 0.00000 2.65943 R14 2.65502 -0.00008 -0.00004 0.00000 -0.00004 2.65497 R15 2.62945 0.00008 0.00011 0.00000 0.00011 2.62957 R16 2.66720 0.00006 0.00002 0.00000 0.00002 2.66722 R17 2.62647 0.00004 0.00005 0.00000 0.00005 2.62652 R18 2.04509 0.00008 0.00013 0.00000 0.00013 2.04521 R19 2.64835 0.00006 0.00006 0.00000 0.00006 2.64840 R20 2.04777 0.00002 0.00003 0.00000 0.00003 2.04780 R21 2.62340 0.00003 0.00002 0.00000 0.00002 2.62342 R22 2.04735 0.00002 0.00004 0.00000 0.00004 2.04738 R23 2.63856 0.00002 0.00004 0.00000 0.00004 2.63860 R24 2.04797 0.00003 0.00004 0.00000 0.00004 2.04801 R25 2.73408 0.00003 0.00001 0.00000 0.00001 2.73409 R26 2.66723 -0.00000 0.00002 0.00000 0.00002 2.66725 R27 2.63831 0.00004 0.00006 0.00000 0.00006 2.63838 R28 2.62646 -0.00003 0.00005 0.00000 0.00005 2.62651 R29 2.62694 -0.00000 -0.00006 0.00000 -0.00006 2.62688 R30 2.04321 0.00007 0.00007 0.00000 0.00007 2.04328 R31 2.64820 0.00008 0.00013 0.00000 0.00013 2.64833 R32 2.04772 0.00002 0.00003 0.00000 0.00003 2.04775 R33 2.62426 0.00001 -0.00005 0.00000 -0.00005 2.62421 R34 2.04740 0.00003 0.00004 0.00000 0.00004 2.04744 R35 2.04795 0.00003 0.00005 0.00000 0.00005 2.04799 R36 2.17569 0.00033 0.00016 0.00000 0.00016 2.17585 R37 2.64807 0.00001 0.00005 0.00000 0.00005 2.64811 R38 2.64811 0.00003 0.00002 0.00000 0.00002 2.64812 R39 2.62856 0.00004 0.00004 0.00000 0.00004 2.62861 R40 2.66950 0.00003 0.00001 0.00000 0.00001 2.66951 R41 2.62715 0.00002 0.00001 0.00000 0.00001 2.62716 R42 2.04600 0.00001 0.00001 0.00000 0.00001 2.04602 R43 2.64938 0.00003 0.00004 0.00000 0.00004 2.64942 R44 2.04779 0.00002 0.00004 0.00000 0.00004 2.04783 R45 2.62435 0.00003 0.00003 0.00000 0.00003 2.62438 R46 2.04735 0.00002 0.00004 0.00000 0.00004 2.04739 R47 2.63889 0.00002 0.00003 0.00000 0.00003 2.63892 R48 2.04806 0.00002 0.00004 0.00000 0.00004 2.04810 R49 2.73597 0.00001 -0.00000 0.00000 -0.00000 2.73597 R50 2.66932 0.00004 0.00007 0.00000 0.00007 2.66939 R51 2.63895 0.00002 -0.00000 0.00000 -0.00000 2.63895 R52 2.62864 0.00003 0.00002 0.00000 0.00002 2.62866 R53 2.62711 0.00003 0.00003 0.00000 0.00003 2.62714 R54 2.04600 0.00003 0.00005 0.00000 0.00005 2.04605 R55 2.64940 0.00004 0.00004 0.00000 0.00004 2.64944 R56 2.04780 0.00002 0.00004 0.00000 0.00004 2.04784 R57 2.62439 0.00002 0.00002 0.00000 0.00002 2.62441 R58 2.04735 0.00002 0.00004 0.00000 0.00004 2.04739 R59 2.04806 0.00002 0.00003 0.00000 0.00003 2.04810 R60 2.17569 0.00033 0.00016 0.00000 0.00016 2.17585 R61 2.65504 0.00012 0.00018 0.00000 0.00018 2.65522 R62 2.65940 0.00004 0.00022 0.00000 0.00022 2.65962 R63 2.62655 -0.00007 -0.00009 0.00000 -0.00009 2.62647 R64 2.66752 0.00003 -0.00001 0.00000 -0.00001 2.66751 R65 2.62691 0.00001 0.00000 0.00000 0.00000 2.62692 R66 2.04313 -0.00013 -0.00019 0.00000 -0.00019 2.04294 R67 2.64811 0.00004 0.00008 0.00000 0.00008 2.64820 R68 2.04772 0.00002 0.00004 0.00000 0.00004 2.04776 R69 2.62420 -0.00004 -0.00006 0.00000 -0.00006 2.62414 R70 2.04740 0.00002 0.00003 0.00000 0.00003 2.04743 R71 2.63828 0.00003 0.00004 0.00000 0.00004 2.63832 R72 2.04796 0.00003 0.00005 0.00000 0.00005 2.04801 R73 2.73403 -0.00003 -0.00005 0.00000 -0.00005 2.73398 R74 2.66707 -0.00002 -0.00015 0.00000 -0.00015 2.66692 R75 2.63855 0.00002 0.00004 0.00000 0.00004 2.63859 R76 2.62944 0.00006 0.00008 0.00000 0.00008 2.62952 R77 2.62659 0.00002 0.00002 0.00000 0.00002 2.62661 R78 2.04526 0.00005 0.00007 0.00000 0.00007 2.04533 R79 2.64827 0.00004 0.00007 0.00000 0.00007 2.64834 R80 2.04777 0.00002 0.00002 0.00000 0.00002 2.04779 R81 2.62347 0.00001 -0.00001 0.00000 -0.00001 2.62346 R82 2.04734 0.00002 0.00003 0.00000 0.00003 2.04738 R83 2.04797 0.00003 0.00004 0.00000 0.00004 2.04801 R84 2.65852 -0.00015 -0.00031 0.00000 -0.00031 2.65821 R85 2.65770 -0.00004 0.00008 0.00000 0.00008 2.65778 R86 2.62854 -0.00004 -0.00004 0.00000 -0.00004 2.62850 R87 2.66740 0.00000 0.00002 0.00000 0.00002 2.66742 R88 2.62623 0.00002 0.00002 0.00000 0.00002 2.62625 R89 2.04258 0.00007 0.00009 0.00000 0.00009 2.04268 R90 2.64803 0.00010 0.00013 0.00000 0.00013 2.64816 R91 2.04788 0.00001 0.00002 0.00000 0.00002 2.04790 R92 2.62290 0.00007 0.00008 0.00000 0.00008 2.62299 R93 2.04748 0.00002 0.00003 0.00000 0.00003 2.04751 R94 2.63870 0.00000 0.00002 0.00000 0.00002 2.63872 R95 2.04808 0.00004 0.00005 0.00000 0.00005 2.04813 R96 2.73149 0.00007 0.00004 0.00000 0.00004 2.73153 R97 2.66767 -0.00000 0.00004 0.00000 0.00004 2.66771 R98 2.63883 -0.00001 -0.00002 0.00000 -0.00002 2.63881 R99 2.62788 0.00010 0.00016 0.00000 0.00016 2.62804 R100 2.62632 -0.00000 -0.00002 0.00000 -0.00002 2.62629 R101 2.04239 0.00009 0.00011 0.00000 0.00011 2.04250 R102 2.64816 0.00007 0.00009 0.00000 0.00009 2.64825 R103 2.04790 0.00001 0.00001 0.00000 0.00001 2.04791 R104 2.62305 0.00005 0.00001 0.00000 0.00001 2.62305 R105 2.04747 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-3.12931 -0.00001 0.00014 0.00000 0.00014 -3.12917 D117 0.00343 0.00000 0.00008 0.00000 0.00008 0.00351 D118 -3.13996 -0.00000 0.00006 0.00000 0.00006 -3.13991 D119 -3.13687 0.00000 0.00004 0.00000 0.00004 -3.13683 D120 0.00292 -0.00000 0.00002 0.00000 0.00002 0.00294 D121 0.00215 -0.00000 0.00005 0.00000 0.00005 0.00220 D122 3.14109 0.00000 0.00006 0.00000 0.00006 3.14115 D123 -3.13763 -0.00000 0.00007 0.00000 0.00007 -3.13756 D124 0.00131 0.00000 0.00008 0.00000 0.00008 0.00139 D125 -0.00302 -0.00000 -0.00009 0.00000 -0.00009 -0.00310 D126 3.13646 0.00001 -0.00001 0.00000 -0.00001 3.13645 D127 3.14124 -0.00000 -0.00009 0.00000 -0.00009 3.14114 D128 -0.00248 0.00000 -0.00001 0.00000 -0.00001 -0.00249 D129 -0.00166 0.00001 -0.00001 0.00000 -0.00001 -0.00167 D130 3.13363 0.00001 -0.00001 0.00000 -0.00001 3.13363 D131 -3.14113 0.00000 -0.00009 0.00000 -0.00009 -3.14122 D132 -0.00584 0.00000 -0.00009 0.00000 -0.00009 -0.00592 D133 0.00205 -0.00000 -0.00007 0.00000 -0.00007 0.00198 D134 -3.13463 0.00000 -0.00015 0.00000 -0.00015 -3.13478 D135 -3.13380 -0.00000 -0.00008 0.00000 -0.00008 -3.13387 D136 0.01271 0.00000 -0.00015 0.00000 -0.00015 0.01256 D137 -0.00194 0.00000 -0.00003 0.00000 -0.00003 -0.00197 D138 -3.13034 -0.00000 -0.00005 0.00000 -0.00005 -3.13040 D139 3.13557 -0.00000 0.00004 0.00000 0.00004 3.13561 D140 0.00717 -0.00001 0.00001 0.00000 0.00001 0.00718 D141 3.13472 0.00000 0.00014 0.00000 0.00014 3.13486 D142 -0.00505 -0.00000 0.00007 0.00000 0.00007 -0.00499 D143 -0.00148 0.00001 0.00005 0.00000 0.00005 -0.00143 D144 -3.14126 0.00000 -0.00002 0.00000 -0.00002 -3.14128 D145 -3.13346 -0.00000 -0.00011 0.00000 -0.00011 -3.13356 D146 0.00699 -0.00000 0.00001 0.00000 0.00001 0.00700 D147 -0.00800 0.00000 -0.00007 0.00000 -0.00007 -0.00808 D148 3.13244 0.00000 0.00004 0.00000 0.00004 3.13249 D149 0.00339 0.00000 0.00008 0.00000 0.00008 0.00347 D150 -3.13991 0.00000 0.00006 0.00000 0.00006 -3.13985 D151 -3.13706 -0.00000 -0.00004 0.00000 -0.00004 -3.13710 D152 0.00282 -0.00000 -0.00005 0.00000 -0.00005 0.00277 D153 0.00203 -0.00000 -0.00001 0.00000 -0.00001 0.00202 D154 3.14118 -0.00000 0.00003 0.00000 0.00003 3.14122 D155 -3.13784 -0.00000 -0.00000 0.00000 -0.00000 -3.13784 D156 0.00131 0.00000 0.00004 0.00000 0.00004 0.00135 D157 -0.00297 -0.00000 -0.00005 0.00000 -0.00005 -0.00302 D158 3.13680 0.00000 0.00002 0.00000 0.00002 3.13682 D159 3.14107 -0.00000 -0.00010 0.00000 -0.00010 3.14097 D160 -0.00234 0.00000 -0.00003 0.00000 -0.00003 -0.00237 D161 -0.02997 0.00000 -0.00016 0.00000 -0.00016 -0.03013 D162 3.06073 -0.00001 -0.00016 0.00000 -0.00016 3.06057 D163 -3.05670 0.00001 -0.00036 0.00000 -0.00036 -3.05705 D164 0.03400 -0.00000 -0.00036 0.00000 -0.00036 0.03365 D165 -3.06391 -0.00002 0.00003 0.00000 0.00003 -3.06388 D166 0.09796 -0.00002 -0.00017 0.00000 -0.00017 0.09779 D167 -0.03689 0.00001 0.00035 0.00000 0.00035 -0.03654 D168 3.12498 0.00001 0.00015 0.00000 0.00015 3.12513 D169 3.11637 -0.00001 -0.00021 0.00000 -0.00021 3.11616 D170 -0.02422 0.00001 0.00013 0.00000 0.00013 -0.02409 D171 0.03147 0.00000 -0.00022 0.00000 -0.00022 0.03125 D172 -3.10912 0.00003 0.00012 0.00000 0.00012 -3.10900 D173 -3.12890 -0.00000 0.00011 0.00000 0.00011 -3.12880 D174 -0.01807 -0.00000 0.00022 0.00000 0.00022 -0.01785 D175 -0.03365 -0.00001 0.00013 0.00000 0.00013 -0.03352 D176 3.07718 -0.00001 0.00024 0.00000 0.00024 3.07742 D177 -0.00854 0.00000 0.00017 0.00000 0.00017 -0.00837 D178 3.13637 0.00001 0.00026 0.00000 0.00026 3.13664 D179 3.13205 -0.00002 -0.00016 0.00000 -0.00016 3.13189 D180 -0.00622 -0.00001 -0.00007 0.00000 -0.00007 -0.00629 D181 -0.01232 -0.00001 -0.00005 0.00000 -0.00005 -0.01236 D182 3.14063 0.00000 0.00008 0.00000 0.00008 3.14071 D183 3.12595 -0.00001 -0.00014 0.00000 -0.00014 3.12580 D184 -0.00429 -0.00000 -0.00002 0.00000 -0.00002 -0.00431 D185 0.01041 0.00000 -0.00004 0.00000 -0.00004 0.01036 D186 -3.12030 0.00001 -0.00005 0.00000 -0.00005 -3.12035 D187 3.14061 -0.00001 -0.00017 0.00000 -0.00017 3.14044 D188 0.00990 -0.00001 -0.00018 0.00000 -0.00018 0.00973 D189 0.01187 0.00000 0.00000 0.00000 0.00000 0.01187 D190 -3.08926 -0.00000 -0.00016 0.00000 -0.00016 -3.08942 D191 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D192 0.04146 -0.00000 -0.00015 0.00000 -0.00015 0.04131 D193 -0.00454 0.00000 -0.00001 0.00000 -0.00001 -0.00454 D194 -3.13941 -0.00000 -0.00001 0.00000 -0.00001 -3.13942 D195 3.10021 0.00001 0.00015 0.00000 0.00015 3.10036 D196 -0.03467 0.00000 0.00014 0.00000 0.00014 -0.03452 D197 0.02543 -0.00001 -0.00021 0.00000 -0.00021 0.02522 D198 -3.13454 -0.00001 -0.00003 0.00000 -0.00003 -3.13457 D199 -3.12178 -0.00000 -0.00021 0.00000 -0.00021 -3.12199 D200 0.00143 -0.00000 -0.00003 0.00000 -0.00003 0.00141 D201 3.12900 0.00001 0.00005 0.00000 0.00005 3.12905 D202 -0.01059 0.00001 -0.00002 0.00000 -0.00002 -0.01062 D203 -0.00521 0.00000 0.00004 0.00000 0.00004 -0.00517 D204 3.13838 0.00000 -0.00003 0.00000 -0.00003 3.13835 D205 3.12304 0.00000 0.00022 0.00000 0.00022 3.12326 D206 -0.01653 -0.00002 -0.00008 0.00000 -0.00008 -0.01661 D207 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D208 -3.13555 -0.00002 -0.00030 0.00000 -0.00030 -3.13585 D209 -0.00578 -0.00000 0.00001 0.00000 0.00001 -0.00576 D210 3.13714 -0.00001 -0.00019 0.00000 -0.00019 3.13695 D211 3.13382 0.00002 0.00031 0.00000 0.00031 3.13414 D212 -0.00645 0.00001 0.00011 0.00000 0.00011 -0.00634 D213 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D214 -3.13941 -0.00000 -0.00013 0.00000 -0.00013 -3.13954 D215 -3.14084 0.00001 0.00020 0.00000 0.00020 -3.14064 D216 0.00085 0.00000 0.00007 0.00000 0.00007 0.00093 D217 0.00353 -0.00000 -0.00003 0.00000 -0.00003 0.00350 D218 -3.14007 -0.00000 0.00004 0.00000 0.00004 -3.14002 D219 -3.13816 0.00000 0.00010 0.00000 0.00010 -3.13806 D220 0.00143 0.00000 0.00017 0.00000 0.00017 0.00160 D221 0.03981 -0.00001 -0.00020 0.00000 -0.00020 0.03960 D222 3.14075 -0.00001 -0.00025 0.00000 -0.00025 3.14050 D223 -3.09983 -0.00002 -0.00013 0.00000 -0.00013 -3.09996 D224 0.00112 -0.00002 -0.00018 0.00000 -0.00018 0.00094 D225 -3.14156 -0.00000 0.00029 0.00000 0.00029 -3.14127 D226 0.03857 -0.00002 0.00028 0.00000 0.00028 0.03885 D227 -0.00194 0.00001 0.00022 0.00000 0.00022 -0.00172 D228 -3.10499 -0.00001 0.00021 0.00000 0.00021 -3.10478 D229 3.11841 -0.00001 0.00012 0.00000 0.00012 3.11853 D230 -0.01365 -0.00002 -0.00003 0.00000 -0.00003 -0.01369 D231 0.02189 -0.00000 0.00018 0.00000 0.00018 0.02207 D232 -3.11018 -0.00001 0.00003 0.00000 0.00003 -3.11015 D233 -3.12568 0.00001 -0.00022 0.00000 -0.00022 -3.12590 D234 0.00010 0.00002 0.00008 0.00000 0.00008 0.00018 D235 -0.02076 0.00000 -0.00027 0.00000 -0.00027 -0.02103 D236 3.10502 0.00002 0.00003 0.00000 0.00003 3.10505 D237 -0.00780 0.00000 0.00003 0.00000 0.00003 -0.00777 D238 3.13762 -0.00001 -0.00020 0.00000 -0.00020 3.13742 D239 3.12437 0.00002 0.00018 0.00000 0.00018 3.12455 D240 -0.01338 0.00000 -0.00006 0.00000 -0.00006 -0.01344 D241 -0.00759 -0.00000 -0.00015 0.00000 -0.00015 -0.00774 D242 -3.14150 -0.00001 -0.00017 0.00000 -0.00017 3.14151 D243 3.13015 0.00001 0.00009 0.00000 0.00009 3.13023 D244 -0.00376 -0.00000 0.00006 0.00000 0.00006 -0.00370 D245 0.00895 0.00000 0.00006 0.00000 0.00006 0.00901 D246 -3.12700 -0.00001 -0.00011 0.00000 -0.00011 -3.12711 D247 -3.14035 0.00001 0.00008 0.00000 0.00008 -3.14027 D248 0.00688 -0.00000 -0.00008 0.00000 -0.00008 0.00680 D249 0.00486 -0.00000 0.00014 0.00000 0.00014 0.00500 D250 -3.11602 -0.00002 -0.00024 0.00000 -0.00024 -3.11627 D251 3.14082 0.00001 0.00031 0.00000 0.00031 3.14113 D252 0.01994 -0.00001 -0.00008 0.00000 -0.00008 0.01986 D253 -0.00127 -0.00002 0.00005 0.00000 0.00005 -0.00122 D254 3.12401 -0.00000 0.00028 0.00000 0.00028 3.12429 D255 3.12151 0.00000 0.00040 0.00000 0.00040 3.12191 D256 -0.03640 0.00002 0.00063 0.00000 0.00063 -0.03577 D257 0.00198 0.00001 -0.00017 0.00000 -0.00017 0.00181 D258 3.10880 0.00002 -0.00016 0.00000 -0.00016 3.10864 D259 -3.12590 -0.00001 -0.00036 0.00000 -0.00036 -3.12626 D260 -0.01908 0.00000 -0.00035 0.00000 -0.00035 -0.01943 D261 -3.11954 -0.00002 -0.00009 0.00000 -0.00009 -3.11963 D262 0.01724 -0.00001 0.00001 0.00000 0.00001 0.01725 D263 0.00409 -0.00000 0.00016 0.00000 0.00016 0.00425 D264 3.14087 0.00001 0.00026 0.00000 0.00026 3.14114 D265 3.11937 0.00001 0.00027 0.00000 0.00027 3.11964 D266 -0.01276 -0.00001 0.00028 0.00000 0.00028 -0.01247 D267 0.02051 -0.00000 0.00027 0.00000 0.00027 0.02078 D268 -3.11161 -0.00002 0.00028 0.00000 0.00028 -3.11133 D269 -0.00760 0.00000 -0.00001 0.00000 -0.00001 -0.00761 D270 3.13790 -0.00001 -0.00021 0.00000 -0.00021 3.13769 D271 3.12463 0.00002 -0.00002 0.00000 -0.00002 3.12461 D272 -0.01306 0.00001 -0.00023 0.00000 -0.00023 -0.01328 D273 -0.00692 -0.00000 -0.00018 0.00000 -0.00018 -0.00710 D274 -3.14146 -0.00001 -0.00018 0.00000 -0.00018 3.14154 D275 3.13075 0.00001 0.00003 0.00000 0.00003 3.13078 D276 -0.00380 0.00000 0.00003 0.00000 0.00003 -0.00377 D277 0.00857 0.00000 0.00010 0.00000 0.00010 0.00867 D278 -3.12820 -0.00001 -0.00000 0.00000 -0.00000 -3.12821 D279 -3.14010 0.00001 0.00010 0.00000 0.00010 -3.14000 D280 0.00632 0.00000 -0.00000 0.00000 -0.00000 0.00631 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013675 0.001800 NO RMS Displacement 0.002978 0.001200 NO Predicted change in Energy=-1.889304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662444 -0.001746 -0.003619 2 6 0 -0.049428 1.199164 -0.211711 3 6 0 -1.457205 1.182093 -0.235667 4 6 0 -2.172180 0.003955 -0.005002 5 6 0 -1.462525 -1.176389 0.230345 6 6 0 -0.055010 -1.198491 0.209619 7 7 0 0.601717 -2.423539 0.448381 8 6 0 0.546116 -3.563462 -0.375033 9 6 0 -0.050698 -3.728916 -1.621118 10 6 0 0.064243 -4.971761 -2.232620 11 6 0 0.762017 -6.023328 -1.623153 12 6 0 1.358581 -5.849964 -0.381657 13 6 0 1.250297 -4.611976 0.254959 14 6 0 1.724663 -4.105020 1.524311 15 6 0 1.298113 -2.763007 1.620424 16 6 0 1.524851 -2.001493 2.760810 17 6 0 2.227084 -2.594446 3.803697 18 6 0 2.682732 -3.916846 3.716128 19 6 0 2.429912 -4.679500 2.583501 20 1 0 2.765583 -5.708314 2.525319 21 1 0 3.228152 -4.349710 4.546203 22 1 0 2.421472 -2.020712 4.702186 23 1 0 1.167262 -0.984055 2.838679 24 1 0 1.899198 -6.662815 0.089024 25 1 0 0.834860 -6.979268 -2.127821 26 1 0 -0.395808 -5.126456 -3.201495 27 1 0 -0.586492 -2.923258 -2.106060 28 6 0 -2.190405 -2.359888 0.569391 29 7 0 -2.784821 -3.300842 0.864389 30 7 0 -3.583395 0.005913 -0.008845 31 6 0 -4.404097 0.415033 1.050764 32 6 0 -4.046558 0.884220 2.310489 33 6 0 -5.073931 1.215974 3.186384 34 6 0 -6.419679 1.079518 2.817635 35 6 0 -6.766717 0.603642 1.559949 36 6 0 -5.753484 0.264388 0.660864 37 6 0 -5.749482 -0.255527 -0.690369 38 6 0 -4.397833 -0.404853 -1.072647 39 6 0 -4.032635 -0.875044 -2.329829 40 6 0 -5.054678 -1.208762 -3.211182 41 6 0 -6.402629 -1.073280 -2.850162 42 6 0 -6.757273 -0.596643 -1.594876 43 1 0 -7.800442 -0.489207 -1.321211 44 1 0 -7.174577 -1.342113 -3.561253 45 1 0 -4.801103 -1.579478 -4.197391 46 1 0 -2.993626 -0.978145 -2.616386 47 1 0 -7.808203 0.495103 1.280375 48 1 0 -7.195918 1.346762 3.524641 49 1 0 -4.826315 1.585818 4.174430 50 1 0 -3.009346 0.987883 2.603235 51 6 0 -2.179876 2.369230 -0.573329 52 7 0 -2.770095 3.312835 -0.868285 53 7 0 0.610677 2.425585 -0.433899 54 6 0 1.317406 2.781957 -1.594842 55 6 0 1.557790 2.036866 -2.743226 56 6 0 2.268859 2.645566 -3.770969 57 6 0 2.720467 3.967610 -3.661085 58 6 0 2.454932 4.713898 -2.520534 59 6 0 1.740537 4.123413 -1.476424 60 6 0 1.253582 4.612480 -0.204890 61 6 0 0.545810 3.554332 0.404271 62 6 0 -0.061757 3.701271 1.647447 63 6 0 0.045566 4.935774 2.277070 64 6 0 0.746192 5.997005 1.688049 65 6 0 1.353804 5.841850 0.449486 66 1 0 1.896826 6.662111 -0.005302 67 1 0 0.812578 6.946097 2.206344 68 1 0 -0.422909 5.076180 3.244077 69 1 0 -0.600092 2.888088 2.116907 70 1 0 2.787715 5.742512 -2.444727 71 1 0 3.272879 4.413042 -4.479805 72 1 0 2.473452 2.084330 -4.675076 73 1 0 1.204891 1.019488 -2.838805 74 7 0 2.076070 -0.007555 -0.011619 75 6 0 2.891873 -0.640354 -0.966993 76 6 0 2.534721 -1.346634 -2.110816 77 6 0 3.554979 -1.853477 -2.906800 78 6 0 4.903043 -1.655376 -2.579304 79 6 0 5.254389 -0.933923 -1.446753 80 6 0 4.244839 -0.417345 -0.632047 81 6 0 4.258586 0.381127 0.572785 82 6 0 2.913393 0.618308 0.929259 83 6 0 2.582156 1.331717 2.076156 84 6 0 3.620321 1.830016 2.854223 85 6 0 4.960899 1.616730 2.505993 86 6 0 5.286610 0.888950 1.369790 87 1 0 6.322916 0.712633 1.105895 88 1 0 5.747148 2.018629 3.133886 89 1 0 3.383648 2.391924 3.750142 90 1 0 1.553268 1.491184 2.366294 91 1 0 6.296602 -0.768545 -1.199529 92 1 0 5.674951 -2.063617 -3.220756 93 1 0 3.298249 -2.410191 -3.800426 94 1 0 1.499722 -1.494481 -2.385304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532143 0.0437392 0.0332199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.4720040397 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.4539035334 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000302 -0.000052 0.000089 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161714892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3566 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 9.27D-15 for 2779 2770. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49740490 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045548 -0.000036081 -0.000022612 2 6 0.000017353 -0.000008031 -0.000052263 3 6 0.000050095 -0.000059542 0.000039784 4 6 0.000006031 0.000010700 -0.000020750 5 6 0.000003951 0.000048371 -0.000036490 6 6 0.000054401 0.000025290 0.000042875 7 7 -0.000142494 -0.000045532 0.000052140 8 6 0.000027223 0.000024256 -0.000048508 9 6 -0.000006377 0.000001228 0.000022361 10 6 0.000008322 0.000002358 0.000006311 11 6 -0.000002741 -0.000005276 -0.000000804 12 6 -0.000010700 0.000007185 0.000009379 13 6 -0.000001793 -0.000012204 -0.000020821 14 6 0.000003750 0.000001584 0.000001387 15 6 0.000074623 -0.000006502 -0.000050015 16 6 0.000005918 0.000006001 0.000032113 17 6 0.000002091 -0.000003568 0.000011979 18 6 -0.000014766 -0.000012642 0.000003673 19 6 -0.000018930 0.000004640 0.000002645 20 1 0.000000695 -0.000013693 0.000004135 21 1 0.000001732 -0.000008980 -0.000009178 22 1 0.000001531 0.000005632 -0.000004880 23 1 -0.000023022 0.000033039 -0.000009998 24 1 0.000002489 -0.000012199 -0.000004534 25 1 -0.000002690 -0.000007499 0.000006063 26 1 0.000000392 0.000001598 0.000011108 27 1 0.000050318 0.000011942 -0.000000946 28 6 -0.000069656 0.000080534 0.000059896 29 7 0.000075502 -0.000103059 -0.000042193 30 7 -0.000057886 0.000003070 0.000026620 31 6 -0.000001173 -0.000012664 -0.000001420 32 6 -0.000011898 0.000015927 0.000005317 33 6 -0.000001055 0.000001104 -0.000000153 34 6 0.000002401 -0.000000039 -0.000003219 35 6 -0.000000169 -0.000013374 -0.000005413 36 6 0.000004112 0.000014789 0.000012873 37 6 0.000008551 -0.000017531 -0.000012565 38 6 -0.000002023 0.000009878 0.000010485 39 6 -0.000007244 -0.000002218 0.000002022 40 6 -0.000001027 0.000000905 0.000000214 41 6 0.000004584 0.000002398 -0.000000973 42 6 0.000000897 0.000016294 0.000004943 43 1 0.000008528 0.000000115 -0.000002662 44 1 0.000007381 0.000000886 0.000005773 45 1 -0.000002746 -0.000000619 0.000009005 46 1 -0.000010206 -0.000000998 0.000006618 47 1 0.000008045 0.000001490 0.000002778 48 1 0.000006547 0.000001589 -0.000006214 49 1 -0.000003456 0.000001516 -0.000010147 50 1 -0.000004238 0.000001723 -0.000005646 51 6 -0.000051454 -0.000099628 -0.000034368 52 7 0.000081123 0.000107334 0.000026685 53 7 -0.000084738 0.000012548 -0.000015737 54 6 0.000023418 -0.000004296 0.000050607 55 6 0.000003044 -0.000024851 -0.000037037 56 6 0.000002110 0.000007595 -0.000014456 57 6 -0.000013830 0.000013649 -0.000005287 58 6 -0.000008336 -0.000002720 0.000000012 59 6 0.000022792 -0.000004225 0.000003381 60 6 0.000007511 0.000012330 0.000016591 61 6 -0.000032448 -0.000021486 0.000005270 62 6 -0.000029974 -0.000011507 -0.000025005 63 6 0.000003863 -0.000006667 -0.000009549 64 6 -0.000002982 0.000002221 0.000003227 65 6 -0.000007867 -0.000007820 -0.000007891 66 1 0.000000021 0.000012980 0.000002527 67 1 -0.000004677 0.000007100 -0.000005698 68 1 0.000000490 0.000001211 -0.000008801 69 1 0.000035499 -0.000005288 0.000000828 70 1 -0.000003340 0.000013567 -0.000002087 71 1 -0.000002711 0.000007567 0.000006993 72 1 0.000001801 -0.000005156 0.000006159 73 1 -0.000005238 0.000051481 0.000000205 74 7 -0.000029402 0.000009405 0.000047628 75 6 0.000016161 -0.000052747 -0.000009442 76 6 0.000013011 0.000018775 -0.000003580 77 6 0.000014441 0.000001902 0.000014628 78 6 -0.000009871 0.000001886 0.000007301 79 6 0.000000939 -0.000003099 -0.000004220 80 6 0.000006505 0.000071607 0.000049898 81 6 -0.000007369 -0.000060903 -0.000044246 82 6 0.000012688 -0.000012468 -0.000007692 83 6 0.000003986 0.000001895 -0.000018540 84 6 0.000012226 -0.000004743 -0.000012915 85 6 -0.000006214 -0.000001769 0.000000485 86 6 0.000007784 0.000014022 0.000005880 87 1 -0.000010730 -0.000014134 0.000008751 88 1 -0.000008220 0.000006993 -0.000001106 89 1 0.000004659 0.000002664 -0.000002098 90 1 0.000030993 0.000016260 0.000003376 91 1 -0.000010834 0.000009772 -0.000011091 92 1 -0.000006912 -0.000011091 -0.000000868 93 1 0.000007994 -0.000001009 0.000003132 94 1 0.000028464 -0.000002946 -0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142494 RMS 0.000026027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136303 RMS 0.000018157 Search for a local minimum. Step number 53 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 DE= -1.23D-06 DEPred=-1.89D-06 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-03 DXNew= 2.2337D-01 1.8227D-02 Trust test= 6.49D-01 RLast= 6.08D-03 DXMaxT set to 1.33D-01 ITU= 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 ITU= 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00275 0.00589 0.00776 0.01023 Eigenvalues --- 0.01153 0.01290 0.01381 0.01515 0.01590 Eigenvalues --- 0.01647 0.01711 0.01748 0.01759 0.01770 Eigenvalues --- 0.01795 0.01812 0.01836 0.01871 0.01886 Eigenvalues --- 0.01907 0.01914 0.01916 0.01925 0.01933 Eigenvalues --- 0.01936 0.01948 0.01956 0.01970 0.01976 Eigenvalues --- 0.01983 0.02003 0.02012 0.02041 0.02079 Eigenvalues --- 0.02095 0.02115 0.02120 0.02122 0.02123 Eigenvalues --- 0.02126 0.02127 0.02138 0.02140 0.02149 Eigenvalues --- 0.02152 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02163 0.02163 0.02170 0.02172 Eigenvalues --- 0.02175 0.02191 0.02193 0.02193 0.02194 Eigenvalues --- 0.02196 0.02196 0.02199 0.02201 0.02204 Eigenvalues --- 0.02206 0.02206 0.02208 0.02210 0.02213 Eigenvalues --- 0.02215 0.02215 0.02218 0.02234 0.02249 Eigenvalues --- 0.02260 0.02365 0.02391 0.02483 0.02507 Eigenvalues --- 0.03282 0.03461 0.04997 0.05031 0.05238 Eigenvalues --- 0.06244 0.06842 0.09914 0.13215 0.14284 Eigenvalues --- 0.15346 0.15752 0.15888 0.15926 0.15943 Eigenvalues --- 0.15969 0.15990 0.15993 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16010 0.16028 0.16033 0.16066 0.16077 Eigenvalues --- 0.16774 0.20462 0.21215 0.21668 0.21961 Eigenvalues --- 0.21980 0.21999 0.22000 0.22001 0.22020 Eigenvalues --- 0.22125 0.22407 0.22465 0.22599 0.22606 Eigenvalues --- 0.22629 0.22664 0.22724 0.22825 0.22923 Eigenvalues --- 0.23782 0.23995 0.24101 0.24434 0.24514 Eigenvalues --- 0.24532 0.24605 0.24628 0.24726 0.24877 Eigenvalues --- 0.24892 0.24950 0.24971 0.24989 0.24995 Eigenvalues --- 0.25024 0.25050 0.25309 0.25497 0.26071 Eigenvalues --- 0.26340 0.28210 0.30186 0.31186 0.34704 Eigenvalues --- 0.35432 0.35564 0.35564 0.35571 0.35572 Eigenvalues --- 0.35577 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35586 0.35587 0.35589 Eigenvalues --- 0.35591 0.35599 0.35604 0.35605 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35610 0.35691 Eigenvalues --- 0.35697 0.35734 0.35787 0.35826 0.35897 Eigenvalues --- 0.36019 0.36054 0.36305 0.36489 0.36646 Eigenvalues --- 0.36744 0.37347 0.37593 0.38014 0.38337 Eigenvalues --- 0.39689 0.40014 0.40422 0.40583 0.40710 Eigenvalues --- 0.40898 0.41044 0.41371 0.41907 0.42058 Eigenvalues --- 0.42479 0.42654 0.42774 0.42793 0.42830 Eigenvalues --- 0.42856 0.42925 0.42964 0.43131 0.43247 Eigenvalues --- 0.43412 0.43617 0.43735 0.43801 0.43982 Eigenvalues --- 0.44132 0.44176 0.44556 0.44607 0.44621 Eigenvalues --- 0.44658 0.44777 0.44859 0.45035 0.45141 Eigenvalues --- 0.45568 0.45857 0.46152 0.46222 0.46286 Eigenvalues --- 0.46304 0.46324 0.46356 0.46422 0.46685 Eigenvalues --- 0.46783 0.46944 0.46998 0.47007 0.47025 Eigenvalues --- 0.47044 0.47101 0.47110 0.47344 0.47396 Eigenvalues --- 0.47412 0.47443 0.47467 0.47560 0.47610 Eigenvalues --- 0.48003 0.49347 0.54270 0.63651 1.29742 Eigenvalues --- 1.34641 Eigenvalue 1 is 2.16D-06 Eigenvector: D46 D41 D161 D45 D42 1 0.31289 -0.29387 0.25705 0.24233 -0.24183 D166 D165 D19 D18 D162 1 -0.21360 -0.20947 -0.20659 0.20539 0.20145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 RFO step: Lambda=-1.17252961D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.88556 -2.00000 0.49136 -0.08094 0.70402 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02162534 RMS(Int)= 0.00006515 Iteration 2 RMS(Cart)= 0.00021316 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00001 -0.00003 0.00116 0.00113 2.66842 R2 2.66740 -0.00002 0.00023 -0.00015 0.00008 2.66748 R3 2.67143 -0.00007 -0.00024 0.00108 0.00084 2.67227 R4 2.66089 0.00006 -0.00033 0.00003 -0.00030 2.66059 R5 2.66526 0.00008 -0.00013 0.00119 0.00105 2.66631 R6 2.64049 -0.00004 0.00011 -0.00056 -0.00045 2.64004 R7 2.70275 0.00002 -0.00014 0.00036 0.00023 2.70298 R8 2.64035 -0.00002 0.00010 -0.00070 -0.00060 2.63976 R9 2.66682 -0.00005 0.00031 -0.00036 -0.00005 2.66677 R10 2.66043 -0.00001 -0.00024 0.00102 0.00078 2.66121 R11 2.70266 0.00002 -0.00011 0.00041 0.00029 2.70295 R12 2.66514 0.00005 -0.00038 0.00224 0.00185 2.66700 R13 2.65943 -0.00003 -0.00009 -0.00020 -0.00028 2.65916 R14 2.65497 0.00000 0.00011 0.00187 0.00200 2.65698 R15 2.62957 0.00003 -0.00009 0.00071 0.00062 2.63019 R16 2.66722 0.00002 0.00002 -0.00001 0.00001 2.66723 R17 2.62652 0.00001 -0.00006 0.00034 0.00028 2.62680 R18 2.04521 0.00003 -0.00011 0.00083 0.00072 2.04593 R19 2.64840 0.00002 -0.00007 0.00025 0.00017 2.64858 R20 2.04780 0.00001 -0.00003 0.00019 0.00015 2.04796 R21 2.62342 0.00001 -0.00001 0.00012 0.00010 2.62353 R22 2.04738 0.00001 -0.00004 0.00021 0.00017 2.04755 R23 2.63860 0.00001 -0.00006 0.00016 0.00010 2.63871 R24 2.04801 0.00001 -0.00004 0.00027 0.00023 2.04824 R25 2.73409 0.00001 0.00001 -0.00045 -0.00047 2.73362 R26 2.66725 0.00001 -0.00003 0.00018 0.00015 2.66740 R27 2.63838 0.00001 -0.00009 0.00043 0.00034 2.63872 R28 2.62651 0.00001 -0.00005 0.00025 0.00021 2.62672 R29 2.62688 0.00001 0.00012 -0.00043 -0.00031 2.62657 R30 2.04328 0.00003 0.00012 -0.00062 -0.00049 2.04279 R31 2.64833 0.00002 -0.00014 0.00052 0.00038 2.64871 R32 2.04775 0.00001 -0.00003 0.00020 0.00017 2.04792 R33 2.62421 0.00000 0.00007 -0.00054 -0.00047 2.62373 R34 2.04744 0.00001 -0.00005 0.00023 0.00019 2.04762 R35 2.04799 0.00001 -0.00005 0.00030 0.00025 2.04825 R36 2.17585 0.00013 -0.00015 0.00129 0.00114 2.17700 R37 2.64811 0.00000 -0.00014 0.00002 -0.00012 2.64799 R38 2.64812 0.00001 -0.00011 -0.00044 -0.00055 2.64757 R39 2.62861 0.00001 -0.00007 0.00025 0.00018 2.62879 R40 2.66951 0.00001 0.00001 0.00035 0.00036 2.66987 R41 2.62716 0.00001 -0.00001 0.00013 0.00012 2.62729 R42 2.04602 0.00001 -0.00002 0.00017 0.00015 2.04617 R43 2.64942 0.00001 -0.00004 0.00024 0.00019 2.64961 R44 2.04783 0.00001 -0.00004 0.00026 0.00021 2.04805 R45 2.62438 0.00001 -0.00003 0.00018 0.00015 2.62453 R46 2.04739 0.00001 -0.00004 0.00021 0.00017 2.04756 R47 2.63892 0.00001 -0.00003 0.00016 0.00013 2.63905 R48 2.04810 0.00001 -0.00003 0.00024 0.00020 2.04830 R49 2.73597 0.00001 -0.00004 -0.00012 -0.00016 2.73581 R50 2.66939 0.00001 -0.00006 0.00067 0.00061 2.67000 R51 2.63895 0.00001 -0.00000 -0.00004 -0.00004 2.63891 R52 2.62866 0.00002 -0.00005 0.00007 0.00001 2.62867 R53 2.62714 0.00001 -0.00003 0.00027 0.00023 2.62738 R54 2.04605 0.00001 -0.00005 0.00020 0.00015 2.04620 R55 2.64944 0.00001 -0.00003 0.00014 0.00011 2.64955 R56 2.04784 0.00001 -0.00004 0.00025 0.00021 2.04804 R57 2.62441 0.00001 -0.00003 0.00018 0.00015 2.62455 R58 2.04739 0.00001 -0.00004 0.00022 0.00018 2.04757 R59 2.04810 0.00001 -0.00003 0.00022 0.00019 2.04829 R60 2.17585 0.00014 -0.00016 0.00136 0.00120 2.17705 R61 2.65522 0.00003 -0.00008 0.00211 0.00205 2.65727 R62 2.65962 -0.00000 -0.00036 0.00065 0.00031 2.65993 R63 2.62647 -0.00004 0.00009 -0.00032 -0.00023 2.62624 R64 2.66751 0.00002 0.00002 -0.00042 -0.00040 2.66710 R65 2.62692 0.00001 0.00004 -0.00001 0.00003 2.62694 R66 2.04294 -0.00005 0.00026 -0.00096 -0.00070 2.04224 R67 2.64820 0.00001 -0.00011 0.00050 0.00040 2.64859 R68 2.04776 0.00001 -0.00004 0.00022 0.00018 2.04794 R69 2.62414 -0.00001 0.00007 -0.00027 -0.00021 2.62394 R70 2.04743 0.00001 -0.00004 0.00020 0.00016 2.04759 R71 2.63832 0.00001 -0.00005 0.00033 0.00028 2.63860 R72 2.04801 0.00001 -0.00005 0.00029 0.00023 2.04825 R73 2.73398 -0.00001 0.00001 -0.00013 -0.00014 2.73383 R74 2.66692 0.00000 0.00020 -0.00038 -0.00019 2.66673 R75 2.63859 0.00001 -0.00006 0.00022 0.00016 2.63875 R76 2.62952 0.00003 -0.00009 0.00053 0.00044 2.62995 R77 2.62661 0.00001 -0.00002 0.00008 0.00006 2.62667 R78 2.04533 0.00002 -0.00007 0.00043 0.00036 2.04569 R79 2.64834 0.00002 -0.00009 0.00049 0.00040 2.64874 R80 2.04779 0.00001 -0.00002 0.00017 0.00015 2.04794 R81 2.62346 0.00000 0.00002 -0.00005 -0.00004 2.62342 R82 2.04738 0.00001 -0.00004 0.00022 0.00019 2.04756 R83 2.04801 0.00001 -0.00004 0.00026 0.00022 2.04823 R84 2.65821 -0.00005 0.00034 -0.00156 -0.00122 2.65700 R85 2.65778 -0.00003 -0.00009 0.00149 0.00141 2.65919 R86 2.62850 -0.00001 -0.00001 -0.00010 -0.00012 2.62838 R87 2.66742 -0.00000 -0.00003 0.00033 0.00030 2.66772 R88 2.62625 0.00001 -0.00002 0.00013 0.00012 2.62637 R89 2.04268 0.00003 -0.00010 0.00036 0.00025 2.04293 R90 2.64816 0.00004 -0.00014 0.00053 0.00039 2.64855 R91 2.04790 0.00000 -0.00002 0.00011 0.00009 2.04799 R92 2.62299 0.00003 -0.00008 0.00035 0.00027 2.62326 R93 2.04751 0.00001 -0.00004 0.00021 0.00017 2.04769 R94 2.63872 0.00000 -0.00001 0.00006 0.00005 2.63877 R95 2.04813 0.00001 -0.00006 0.00031 0.00025 2.04838 R96 2.73153 0.00003 -0.00005 -0.00035 -0.00039 2.73114 R97 2.66771 -0.00000 -0.00005 0.00031 0.00026 2.66797 R98 2.63881 -0.00000 -0.00001 0.00002 0.00002 2.63883 R99 2.62804 0.00002 -0.00019 0.00118 0.00099 2.62903 R100 2.62629 0.00000 0.00004 -0.00019 -0.00015 2.62614 R101 2.04250 0.00003 -0.00012 0.00069 0.00057 2.04307 R102 2.64825 0.00003 -0.00013 0.00049 0.00036 2.64861 R103 2.04791 0.00000 -0.00001 0.00007 0.00005 2.04797 R104 2.62305 0.00002 -0.00000 -0.00016 -0.00017 2.62289 R105 2.04751 0.00001 -0.00004 0.00022 0.00018 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-0.00401 D185 0.01036 0.00000 -0.00002 0.00098 0.00095 0.01132 D186 -3.12035 0.00000 0.00020 0.00059 0.00078 -3.11957 D187 3.14044 -0.00000 0.00001 0.00030 0.00030 3.14075 D188 0.00973 -0.00000 0.00023 -0.00009 0.00013 0.00986 D189 0.01187 0.00000 0.00020 0.00025 0.00045 0.01232 D190 -3.08942 -0.00000 0.00031 -0.00134 -0.00104 -3.09047 D191 -3.14058 0.00000 -0.00002 0.00064 0.00062 -3.13996 D192 0.04131 -0.00000 0.00009 -0.00096 -0.00087 0.04044 D193 -0.00454 0.00000 0.00009 0.00053 0.00061 -0.00393 D194 -3.13942 -0.00000 0.00012 0.00080 0.00092 -3.13850 D195 3.10036 0.00001 -0.00002 0.00199 0.00197 3.10233 D196 -0.03452 0.00000 0.00001 0.00226 0.00228 -0.03224 D197 0.02522 -0.00000 0.00046 0.00504 0.00551 0.03073 D198 -3.13457 -0.00000 -0.00010 0.00591 0.00583 -3.12874 D199 -3.12199 0.00000 0.00043 0.00481 0.00524 -3.11675 D200 0.00141 0.00000 -0.00013 0.00568 0.00556 0.00697 D201 3.12905 0.00000 0.00005 -0.00258 -0.00254 3.12651 D202 -0.01062 0.00001 -0.00000 -0.00086 -0.00087 -0.01148 D203 -0.00517 -0.00000 0.00008 -0.00228 -0.00220 -0.00737 D204 3.13835 0.00000 0.00003 -0.00055 -0.00052 3.13783 D205 3.12326 -0.00000 -0.00058 -0.00351 -0.00409 3.11917 D206 -0.01661 -0.00001 -0.00058 -0.01009 -0.01066 -0.02728 D207 0.00403 -0.00000 0.00012 -0.00459 -0.00448 -0.00046 D208 -3.13585 -0.00001 0.00011 -0.01116 -0.01106 3.13628 D209 -0.00576 0.00000 -0.00006 0.00025 0.00020 -0.00557 D210 3.13695 -0.00000 0.00017 0.00029 0.00047 3.13742 D211 3.13414 0.00001 -0.00006 0.00675 0.00670 3.14083 D212 -0.00634 0.00001 0.00018 0.00679 0.00697 0.00063 D213 0.00208 0.00000 0.00002 0.00303 0.00305 0.00513 D214 -3.13954 -0.00000 0.00017 0.00125 0.00142 -3.13812 D215 -3.14064 0.00000 -0.00021 0.00299 0.00278 -3.13786 D216 0.00093 0.00000 -0.00006 0.00121 0.00115 0.00207 D217 0.00350 -0.00000 -0.00003 -0.00195 -0.00199 0.00151 D218 -3.14002 -0.00000 0.00002 -0.00368 -0.00367 3.13950 D219 -3.13806 0.00000 -0.00018 -0.00017 -0.00035 -3.13841 D220 0.00160 -0.00000 -0.00013 -0.00190 -0.00203 -0.00043 D221 0.03960 0.00000 0.00004 -0.00030 -0.00026 0.03934 D222 3.14050 -0.00001 0.00030 -0.00052 -0.00021 3.14029 D223 -3.09996 0.00000 -0.00015 -0.00258 -0.00273 -3.10269 D224 0.00094 -0.00001 0.00011 -0.00280 -0.00269 -0.00175 D225 -3.14127 -0.00000 0.00000 -0.00154 -0.00153 3.14038 D226 0.03885 -0.00001 0.00024 -0.00225 -0.00201 0.03685 D227 -0.00172 -0.00000 0.00019 0.00076 0.00095 -0.00077 D228 -3.10478 -0.00001 0.00043 0.00005 0.00047 -3.10431 D229 3.11853 -0.00001 -0.00003 -0.00025 -0.00028 3.11825 D230 -0.01369 -0.00001 0.00004 -0.00035 -0.00031 -0.01400 D231 0.02207 0.00001 -0.00032 -0.00001 -0.00033 0.02174 D232 -3.11015 0.00000 -0.00025 -0.00011 -0.00036 -3.11051 D233 -3.12590 0.00001 0.00009 0.00019 0.00028 -3.12562 D234 0.00018 0.00002 -0.00036 0.00369 0.00333 0.00351 D235 -0.02103 -0.00001 0.00033 -0.00003 0.00030 -0.02073 D236 3.10505 0.00000 -0.00012 0.00347 0.00335 3.10840 D237 -0.00777 -0.00000 0.00010 -0.00033 -0.00023 -0.00800 D238 3.13742 -0.00000 0.00024 0.00015 0.00039 3.13781 D239 3.12455 0.00000 0.00003 -0.00024 -0.00021 3.12435 D240 -0.01344 -0.00000 0.00017 0.00024 0.00042 -0.01302 D241 -0.00774 -0.00000 0.00012 0.00072 0.00084 -0.00691 D242 3.14151 -0.00001 0.00027 -0.00108 -0.00081 3.14070 D243 3.13023 0.00000 -0.00002 0.00024 0.00021 3.13044 D244 -0.00370 -0.00000 0.00012 -0.00156 -0.00143 -0.00513 D245 0.00901 0.00000 -0.00011 -0.00074 -0.00085 0.00816 D246 -3.12711 -0.00000 0.00009 -0.00096 -0.00087 -3.12798 D247 -3.14027 0.00001 -0.00026 0.00106 0.00080 -3.13947 D248 0.00680 0.00000 -0.00005 0.00084 0.00078 0.00758 D249 0.00500 0.00000 -0.00010 0.00040 0.00030 0.00530 D250 -3.11627 -0.00001 0.00048 -0.00418 -0.00370 -3.11997 D251 3.14113 0.00001 -0.00031 0.00062 0.00031 3.14144 D252 0.01986 -0.00001 0.00027 -0.00396 -0.00369 0.01618 D253 -0.00122 -0.00002 0.00047 -0.00318 -0.00270 -0.00392 D254 3.12429 -0.00000 -0.00023 -0.00082 -0.00105 3.12325 D255 3.12191 -0.00000 -0.00006 0.00098 0.00092 3.12283 D256 -0.03577 0.00001 -0.00076 0.00334 0.00258 -0.03318 D257 0.00181 0.00001 -0.00041 0.00150 0.00109 0.00290 D258 3.10864 0.00001 -0.00063 0.00218 0.00156 3.11020 D259 -3.12626 -0.00000 0.00018 -0.00048 -0.00030 -3.12656 D260 -0.01943 0.00000 -0.00004 0.00021 0.00017 -0.01926 D261 -3.11963 -0.00002 0.00080 -0.00197 -0.00117 -3.12080 D262 0.01725 -0.00001 0.00055 -0.00278 -0.00223 0.01502 D263 0.00425 -0.00000 0.00003 0.00062 0.00065 0.00491 D264 3.14114 0.00000 -0.00021 -0.00019 -0.00040 3.14073 D265 3.11964 0.00000 -0.00024 0.00006 -0.00017 3.11947 D266 -0.01247 -0.00001 -0.00001 -0.00221 -0.00222 -0.01469 D267 0.02078 -0.00000 0.00002 -0.00073 -0.00071 0.02007 D268 -3.11133 -0.00001 0.00024 -0.00300 -0.00276 -3.11409 D269 -0.00761 0.00000 0.00001 0.00044 0.00044 -0.00716 D270 3.13769 -0.00000 0.00029 -0.00051 -0.00022 3.13746 D271 3.12461 0.00001 -0.00022 0.00269 0.00247 3.12708 D272 -0.01328 0.00000 0.00006 0.00174 0.00180 -0.01148 D273 -0.00710 -0.00000 -0.00001 0.00038 0.00037 -0.00673 D274 3.14154 -0.00001 0.00030 -0.00085 -0.00056 3.14099 D275 3.13078 0.00001 -0.00029 0.00133 0.00104 3.13181 D276 -0.00377 0.00000 0.00002 0.00010 0.00011 -0.00365 D277 0.00867 -0.00000 -0.00001 -0.00091 -0.00091 0.00775 D278 -3.12821 -0.00000 0.00024 -0.00010 0.00014 -3.12807 D279 -3.14000 0.00001 -0.00032 0.00033 0.00001 -3.13998 D280 0.00631 0.00000 -0.00007 0.00114 0.00107 0.00738 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.103765 0.001800 NO RMS Displacement 0.021638 0.001200 NO Predicted change in Energy=-4.270607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670330 -0.001185 0.009165 2 6 0 -0.041352 1.202491 -0.187330 3 6 0 -1.449021 1.186527 -0.208842 4 6 0 -2.162715 0.005408 0.008731 5 6 0 -1.454307 -1.177091 0.234965 6 6 0 -0.046397 -1.199906 0.213852 7 7 0 0.613430 -2.426904 0.439486 8 6 0 0.540791 -3.564059 -0.386176 9 6 0 -0.051903 -3.715634 -1.636353 10 6 0 0.047853 -4.957686 -2.252451 11 6 0 0.727360 -6.021915 -1.644114 12 6 0 1.319582 -5.862588 -0.398606 13 6 0 1.226214 -4.625675 0.242567 14 6 0 1.703405 -4.130927 1.515391 15 6 0 1.297201 -2.782813 1.615350 16 6 0 1.536552 -2.028762 2.758249 17 6 0 2.228324 -2.636051 3.799658 18 6 0 2.663301 -3.965349 3.708315 19 6 0 2.399909 -4.719625 2.572798 20 1 0 2.720474 -5.753174 2.510975 21 1 0 3.200102 -4.409949 4.537936 22 1 0 2.431020 -2.068216 4.700164 23 1 0 1.198269 -1.005243 2.839042 24 1 0 1.845274 -6.685470 0.071828 25 1 0 0.789695 -6.976512 -2.152910 26 1 0 -0.408876 -5.101340 -3.224684 27 1 0 -0.576405 -2.900857 -2.119250 28 6 0 -2.185332 -2.362442 0.561187 29 7 0 -2.783296 -3.305151 0.845584 30 7 0 -3.573861 0.006318 -0.003142 31 6 0 -4.398429 0.404246 1.057642 32 6 0 -4.045497 0.861502 2.323144 33 6 0 -5.076108 1.185771 3.198143 34 6 0 -6.420609 1.054633 2.822588 35 6 0 -6.763066 0.591831 1.558699 36 6 0 -5.746576 0.259704 0.660524 37 6 0 -5.737448 -0.243261 -0.696995 38 6 0 -4.384050 -0.389951 -1.075274 39 6 0 -4.014174 -0.847862 -2.335625 40 6 0 -5.033050 -1.169918 -3.225142 41 6 0 -6.382426 -1.036325 -2.868540 42 6 0 -6.741762 -0.573287 -1.609417 43 1 0 -7.786064 -0.467822 -1.338925 44 1 0 -7.151856 -1.296029 -3.585870 45 1 0 -4.775648 -1.530319 -4.214299 46 1 0 -2.974157 -0.950017 -2.619154 47 1 0 -7.803670 0.488214 1.273612 48 1 0 -7.199581 1.316171 3.528860 49 1 0 -4.831901 1.545746 4.190795 50 1 0 -3.009329 0.961542 2.621092 51 6 0 -2.174106 2.378190 -0.525230 52 7 0 -2.764865 3.328016 -0.800993 53 7 0 0.622429 2.427761 -0.408449 54 6 0 1.304869 2.787295 -1.584170 55 6 0 1.534304 2.040073 -2.733263 56 6 0 2.229297 2.649106 -3.771769 57 6 0 2.675483 3.973996 -3.671790 58 6 0 2.419244 4.722669 -2.530809 59 6 0 1.720931 4.131599 -1.476007 60 6 0 1.247473 4.622213 -0.200065 61 6 0 0.555061 3.561862 0.422540 62 6 0 -0.042762 3.712247 1.670278 63 6 0 0.063539 4.950577 2.292590 64 6 0 0.753536 6.012601 1.692063 65 6 0 1.348105 5.855254 0.447483 66 1 0 1.880062 6.676958 -0.017934 67 1 0 0.820581 6.964399 2.205491 68 1 0 -0.397088 5.093498 3.263080 69 1 0 -0.577985 2.900044 2.145401 70 1 0 2.746929 5.753574 -2.462516 71 1 0 3.215603 4.419538 -4.498722 72 1 0 2.425964 2.085709 -4.676401 73 1 0 1.184093 1.021470 -2.821173 74 7 0 2.084299 -0.006492 -0.009616 75 6 0 2.895277 -0.636136 -0.970221 76 6 0 2.532087 -1.341223 -2.112803 77 6 0 3.548105 -1.845095 -2.916172 78 6 0 4.898026 -1.644774 -2.596902 79 6 0 5.255345 -0.925002 -1.464974 80 6 0 4.250042 -0.411452 -0.643086 81 6 0 4.269860 0.381274 0.565200 82 6 0 2.926412 0.616765 0.929828 83 6 0 2.601587 1.326712 2.081336 84 6 0 3.643974 1.822069 2.855481 85 6 0 4.982777 1.609968 2.499034 86 6 0 5.302119 0.886779 1.358208 87 1 0 6.337262 0.711482 1.088365 88 1 0 5.772728 2.009896 3.123691 89 1 0 3.412410 2.381249 3.754471 90 1 0 1.574093 1.487324 2.376861 91 1 0 6.299064 -0.758869 -1.224111 92 1 0 5.666757 -2.051264 -3.243419 93 1 0 3.286807 -2.400594 -3.809286 94 1 0 1.495314 -1.490183 -2.380433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530230 0.0438010 0.0332181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.4342473784 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.4161219390 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.72D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002015 -0.000704 0.000517 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160571568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 4220. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 4948 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 4220. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 2793 2768. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49736465 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295088 0.000175319 0.000632001 2 6 -0.000180145 -0.000069960 -0.000046470 3 6 -0.000150779 -0.000035710 -0.000295395 4 6 0.000370826 -0.000051058 0.000394566 5 6 -0.000365248 -0.000266359 -0.000018302 6 6 -0.000278602 0.000057526 -0.000067868 7 7 0.000737516 0.000110757 -0.000549883 8 6 -0.000191495 -0.000074385 0.000399042 9 6 0.000231727 -0.000047314 -0.000188918 10 6 -0.000043814 0.000117617 0.000033072 11 6 -0.000015280 0.000015827 -0.000026405 12 6 0.000023519 -0.000011343 0.000031575 13 6 0.000021783 -0.000056912 0.000097103 14 6 -0.000111495 0.000127433 -0.000053003 15 6 -0.000287147 0.000114474 0.000280818 16 6 0.000060011 0.000061859 0.000229810 17 6 -0.000072204 -0.000253060 -0.000165531 18 6 0.000083927 0.000182945 -0.000151935 19 6 0.000122178 -0.000152599 0.000108267 20 1 0.000041042 0.000061461 0.000031559 21 1 -0.000030168 0.000051806 0.000074491 22 1 -0.000000853 -0.000009227 0.000057428 23 1 0.000058005 0.000123682 -0.000024064 24 1 0.000006309 0.000060591 0.000056600 25 1 0.000043571 0.000044906 -0.000028766 26 1 0.000016957 -0.000010909 -0.000063753 27 1 -0.000163622 -0.000153914 -0.000058693 28 6 0.000495280 -0.001003563 -0.000225122 29 7 -0.000676491 0.001057034 0.000283071 30 7 0.000075320 0.000250344 -0.000738615 31 6 0.000272663 0.000092039 0.000038177 32 6 0.000011296 -0.000037394 -0.000034226 33 6 0.000006729 0.000008829 -0.000007228 34 6 -0.000027875 -0.000011131 0.000013446 35 6 0.000021938 -0.000058326 -0.000028148 36 6 -0.000100267 0.000247989 -0.000029289 37 6 -0.000159555 -0.000191826 -0.000009482 38 6 0.000112647 -0.000224989 0.000088163 39 6 0.000035891 0.000044385 0.000131522 40 6 -0.000012448 -0.000029231 0.000004490 41 6 -0.000008990 0.000016340 -0.000012777 42 6 0.000046369 0.000047384 0.000068878 43 1 -0.000057055 -0.000010218 0.000004714 44 1 -0.000052930 0.000011927 -0.000028439 45 1 0.000020884 0.000024506 -0.000055327 46 1 0.000035498 0.000014508 -0.000047707 47 1 -0.000062508 0.000009232 -0.000007307 48 1 -0.000049663 -0.000018728 0.000020865 49 1 0.000030912 -0.000017500 0.000058449 50 1 0.000039765 0.000015265 -0.000005731 51 6 0.000448559 0.001043126 0.000620820 52 7 -0.000639983 -0.001210250 -0.000326039 53 7 0.000631465 0.000330561 0.000909371 54 6 -0.000350811 -0.000095878 -0.000550698 55 6 0.000008729 0.000142218 -0.000124305 56 6 -0.000036880 0.000100486 0.000084762 57 6 0.000053229 -0.000183509 0.000077239 58 6 0.000059934 0.000083549 -0.000106849 59 6 -0.000064363 0.000073506 0.000051102 60 6 -0.000169965 0.000086929 -0.000010637 61 6 -0.000062565 -0.000247185 -0.000311063 62 6 0.000083184 -0.000068303 0.000124000 63 6 -0.000105065 0.000009443 -0.000057621 64 6 0.000063481 -0.000041921 -0.000043294 65 6 0.000068047 -0.000024874 0.000036363 66 1 0.000007914 -0.000061239 -0.000054381 67 1 0.000027462 -0.000054083 0.000020507 68 1 0.000020517 0.000005395 0.000059208 69 1 -0.000270888 0.000016591 -0.000127632 70 1 0.000022334 -0.000067693 -0.000008616 71 1 0.000024320 -0.000018618 -0.000043606 72 1 0.000050876 0.000049752 -0.000026414 73 1 -0.000021674 -0.000256802 0.000031391 74 7 0.000257751 0.000443477 -0.001213662 75 6 -0.000084461 -0.000064483 0.000274817 76 6 0.000068367 0.000060092 0.000200157 77 6 -0.000082519 0.000114106 -0.000006861 78 6 0.000055829 -0.000068739 -0.000049725 79 6 0.000001854 -0.000021827 0.000132182 80 6 0.000065128 -0.000299413 -0.000007233 81 6 0.000112731 0.000218224 -0.000032840 82 6 -0.000016434 -0.000101636 0.000027756 83 6 0.000282609 -0.000186155 0.000286404 84 6 -0.000172948 -0.000002076 0.000019463 85 6 0.000078010 0.000064776 -0.000050086 86 6 -0.000166591 -0.000075919 -0.000041969 87 1 0.000119781 0.000015699 0.000039416 88 1 0.000058893 -0.000027058 0.000006148 89 1 0.000021591 -0.000016119 0.000016301 90 1 -0.000122767 -0.000079823 0.000038707 91 1 0.000092286 0.000009050 -0.000032926 92 1 0.000049023 0.000044584 -0.000005125 93 1 0.000003484 -0.000004396 -0.000039837 94 1 -0.000098314 0.000016107 0.000045577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213662 RMS 0.000233565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403122 RMS 0.000136899 Search for a local minimum. Step number 54 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 DE= 4.02D-05 DEPred=-4.27D-06 R=-9.42D+00 Trust test=-9.42D+00 RLast= 1.04D-01 DXMaxT set to 6.64D-02 ITU= -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 ITU= 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00004 0.00210 0.00721 0.00918 0.01106 Eigenvalues --- 0.01235 0.01302 0.01442 0.01492 0.01598 Eigenvalues --- 0.01650 0.01695 0.01746 0.01761 0.01773 Eigenvalues --- 0.01814 0.01819 0.01866 0.01878 0.01884 Eigenvalues --- 0.01902 0.01915 0.01920 0.01920 0.01933 Eigenvalues --- 0.01938 0.01956 0.01957 0.01967 0.01977 Eigenvalues --- 0.01993 0.02003 0.02005 0.02038 0.02071 Eigenvalues --- 0.02078 0.02104 0.02120 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02130 0.02138 0.02146 Eigenvalues --- 0.02152 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02161 0.02163 0.02163 0.02168 0.02174 Eigenvalues --- 0.02175 0.02188 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02195 0.02197 0.02201 0.02204 Eigenvalues --- 0.02204 0.02206 0.02207 0.02209 0.02211 Eigenvalues --- 0.02214 0.02215 0.02217 0.02224 0.02232 Eigenvalues --- 0.02316 0.02324 0.02424 0.02485 0.02594 Eigenvalues --- 0.03157 0.03645 0.04991 0.05050 0.05228 Eigenvalues --- 0.06244 0.06797 0.10262 0.13741 0.14562 Eigenvalues --- 0.15213 0.15697 0.15798 0.15923 0.15927 Eigenvalues --- 0.15952 0.15973 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16010 0.16012 0.16034 0.16046 0.16116 Eigenvalues --- 0.16666 0.19404 0.21148 0.21347 0.21833 Eigenvalues --- 0.21961 0.21998 0.22000 0.22001 0.22008 Eigenvalues --- 0.22098 0.22161 0.22402 0.22569 0.22601 Eigenvalues --- 0.22609 0.22675 0.22707 0.22788 0.22908 Eigenvalues --- 0.23580 0.23961 0.24131 0.24469 0.24510 Eigenvalues --- 0.24538 0.24604 0.24624 0.24751 0.24858 Eigenvalues --- 0.24919 0.24946 0.24962 0.24987 0.25001 Eigenvalues --- 0.25021 0.25077 0.25198 0.25365 0.25950 Eigenvalues --- 0.26560 0.26579 0.29307 0.30927 0.34653 Eigenvalues --- 0.34978 0.35560 0.35564 0.35565 0.35572 Eigenvalues --- 0.35573 0.35580 0.35581 0.35581 0.35582 Eigenvalues --- 0.35583 0.35583 0.35585 0.35587 0.35589 Eigenvalues --- 0.35591 0.35598 0.35604 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35611 0.35622 Eigenvalues --- 0.35693 0.35701 0.35745 0.35798 0.35828 Eigenvalues --- 0.35944 0.36042 0.36107 0.36399 0.36511 Eigenvalues --- 0.36668 0.37228 0.37769 0.38196 0.38328 Eigenvalues --- 0.39017 0.39960 0.40113 0.40461 0.40612 Eigenvalues --- 0.40731 0.40902 0.41096 0.41994 0.42041 Eigenvalues --- 0.42227 0.42636 0.42699 0.42797 0.42837 Eigenvalues --- 0.42880 0.42894 0.42931 0.43079 0.43237 Eigenvalues --- 0.43373 0.43519 0.43684 0.43764 0.43854 Eigenvalues --- 0.44048 0.44150 0.44285 0.44555 0.44620 Eigenvalues --- 0.44633 0.44655 0.44908 0.44977 0.45262 Eigenvalues --- 0.45568 0.45806 0.45873 0.46163 0.46260 Eigenvalues --- 0.46298 0.46323 0.46360 0.46388 0.46515 Eigenvalues --- 0.46715 0.46927 0.46987 0.47008 0.47017 Eigenvalues --- 0.47042 0.47055 0.47107 0.47220 0.47339 Eigenvalues --- 0.47403 0.47447 0.47479 0.47523 0.47660 Eigenvalues --- 0.47727 0.49972 0.52424 0.60678 1.31652 Eigenvalues --- 1.34658 Eigenvalue 1 is 4.28D-05 Eigenvector: D29 D31 D30 D32 D19 1 0.36919 0.36598 0.34838 0.34517 0.17361 D15 D4 D2 D136 D40 1 -0.15931 0.14273 0.14131 0.12458 0.12014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.03258212D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 48 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31675 0.54467 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.13857 0.00000 Iteration 1 RMS(Cart)= 0.04259498 RMS(Int)= 0.00020933 Iteration 2 RMS(Cart)= 0.00067091 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66842 -0.00051 -0.00076 -0.00283 -0.00359 2.66483 R2 2.66748 -0.00027 -0.00007 -0.00201 -0.00208 2.66540 R3 2.67227 -0.00053 -0.00057 -0.00217 -0.00274 2.66953 R4 2.66059 0.00001 0.00023 0.00145 0.00168 2.66227 R5 2.66631 -0.00022 -0.00071 0.00013 -0.00058 2.66573 R6 2.64004 0.00018 0.00030 -0.00046 -0.00016 2.63987 R7 2.70298 -0.00017 -0.00015 -0.00003 -0.00018 2.70279 R8 2.63976 0.00018 0.00040 -0.00025 0.00015 2.63991 R9 2.66677 0.00017 0.00002 0.00239 0.00241 2.66918 R10 2.66121 -0.00034 -0.00052 0.00054 0.00002 2.66123 R11 2.70295 -0.00015 -0.00019 -0.00001 -0.00020 2.70275 R12 2.66700 -0.00053 -0.00124 -0.00028 -0.00152 2.66548 R13 2.65916 0.00012 0.00019 0.00132 0.00153 2.66069 R14 2.65698 -0.00036 -0.00137 -0.00164 -0.00299 2.65398 R15 2.63019 -0.00021 -0.00041 -0.00008 -0.00049 2.62970 R16 2.66723 -0.00007 -0.00000 0.00055 0.00054 2.66777 R17 2.62680 -0.00015 -0.00019 0.00022 0.00004 2.62684 R18 2.04593 -0.00022 -0.00048 -0.00044 -0.00092 2.04501 R19 2.64858 -0.00006 -0.00011 -0.00013 -0.00025 2.64833 R20 2.04796 -0.00005 -0.00010 -0.00002 -0.00012 2.04784 R21 2.62353 -0.00008 -0.00007 -0.00009 -0.00016 2.62337 R22 2.04755 -0.00006 -0.00011 -0.00002 -0.00014 2.04742 R23 2.63871 -0.00006 -0.00007 -0.00016 -0.00023 2.63848 R24 2.04824 -0.00007 -0.00015 0.00005 -0.00011 2.04813 R25 2.73362 0.00009 0.00032 -0.00031 -0.00002 2.73361 R26 2.66740 -0.00009 -0.00010 -0.00053 -0.00064 2.66676 R27 2.63872 -0.00011 -0.00023 -0.00009 -0.00032 2.63840 R28 2.62672 -0.00006 -0.00014 -0.00154 -0.00167 2.62505 R29 2.62657 0.00013 0.00020 0.00015 0.00035 2.62692 R30 2.04279 0.00014 0.00034 -0.00101 -0.00067 2.04212 R31 2.64871 -0.00015 -0.00024 -0.00011 -0.00036 2.64835 R32 2.04792 -0.00005 -0.00011 0.00002 -0.00009 2.04783 R33 2.62373 0.00014 0.00032 0.00040 0.00071 2.62444 R34 2.04762 -0.00006 -0.00012 0.00000 -0.00012 2.04750 R35 2.04825 -0.00007 -0.00017 0.00000 -0.00016 2.04808 R36 2.17700 -0.00129 -0.00076 0.00033 -0.00043 2.17657 R37 2.64799 0.00010 0.00009 -0.00155 -0.00146 2.64653 R38 2.64757 0.00012 0.00038 -0.00144 -0.00106 2.64651 R39 2.62879 -0.00001 -0.00012 0.00004 -0.00008 2.62871 R40 2.66987 -0.00008 -0.00024 0.00076 0.00051 2.67038 R41 2.62729 -0.00005 -0.00008 0.00009 0.00001 2.62729 R42 2.04617 -0.00004 -0.00010 0.00000 -0.00010 2.04607 R43 2.64961 -0.00008 -0.00013 -0.00000 -0.00013 2.64948 R44 2.04805 -0.00007 -0.00014 0.00003 -0.00011 2.04794 R45 2.62453 -0.00007 -0.00010 0.00001 -0.00009 2.62444 R46 2.04756 -0.00006 -0.00011 0.00000 -0.00011 2.04745 R47 2.63905 -0.00007 -0.00008 0.00007 -0.00001 2.63904 R48 2.04830 -0.00006 -0.00013 0.00004 -0.00010 2.04820 R49 2.73581 0.00006 0.00011 -0.00020 -0.00009 2.73571 R50 2.67000 -0.00020 -0.00041 0.00058 0.00017 2.67018 R51 2.63891 0.00002 0.00003 0.00010 0.00013 2.63904 R52 2.62867 0.00001 -0.00001 -0.00000 -0.00001 2.62867 R53 2.62738 -0.00009 -0.00016 0.00006 -0.00009 2.62728 R54 2.04620 -0.00005 -0.00010 0.00000 -0.00010 2.04610 R55 2.64955 -0.00007 -0.00007 0.00008 0.00001 2.64956 R56 2.04804 -0.00006 -0.00014 0.00002 -0.00011 2.04793 R57 2.62455 -0.00003 -0.00010 0.00001 -0.00009 2.62447 R58 2.04757 -0.00006 -0.00012 -0.00001 -0.00013 2.04745 R59 2.04829 -0.00006 -0.00013 0.00005 -0.00008 2.04821 R60 2.17705 -0.00140 -0.00080 0.00030 -0.00050 2.17655 R61 2.65727 -0.00043 -0.00138 0.00027 -0.00109 2.65618 R62 2.65993 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0.00001 -0.00019 -0.00067 -0.00085 0.00444 D250 -3.11997 0.00007 0.00250 -0.00189 0.00061 -3.11935 D251 3.14144 0.00000 -0.00018 -0.00072 -0.00089 3.14055 D252 0.01618 0.00006 0.00251 -0.00194 0.00057 0.01675 D253 -0.00392 0.00004 0.00185 -0.00153 0.00032 -0.00360 D254 3.12325 0.00002 0.00075 0.00053 0.00128 3.12453 D255 3.12283 -0.00002 -0.00059 -0.00043 -0.00102 3.12182 D256 -0.03318 -0.00004 -0.00169 0.00164 -0.00006 -0.03324 D257 0.00290 0.00001 -0.00076 0.00015 -0.00061 0.00229 D258 3.11020 -0.00004 -0.00108 0.00331 0.00223 3.11242 D259 -3.12656 0.00002 0.00017 -0.00161 -0.00144 -3.12800 D260 -0.01926 -0.00002 -0.00015 0.00155 0.00140 -0.01787 D261 -3.12080 0.00002 0.00079 -0.00266 -0.00187 -3.12268 D262 0.01502 0.00003 0.00152 -0.00274 -0.00122 0.01380 D263 0.00491 -0.00000 -0.00043 -0.00037 -0.00081 0.00410 D264 3.14073 0.00001 0.00030 -0.00046 -0.00016 3.14058 D265 3.11947 -0.00002 0.00015 0.00239 0.00253 3.12200 D266 -0.01469 -0.00000 0.00155 -0.00126 0.00029 -0.01440 D267 0.02007 0.00003 0.00051 -0.00154 -0.00103 0.01904 D268 -3.11409 0.00004 0.00191 -0.00519 -0.00328 -3.11736 D269 -0.00716 -0.00001 -0.00030 0.00042 0.00011 -0.00705 D270 3.13746 -0.00000 0.00013 -0.00068 -0.00055 3.13691 D271 3.12708 -0.00002 -0.00169 0.00402 0.00233 3.12941 D272 -0.01148 -0.00002 -0.00126 0.00292 0.00166 -0.00982 D273 -0.00673 -0.00001 -0.00027 0.00075 0.00048 -0.00625 D274 3.14099 0.00001 0.00036 -0.00062 -0.00025 3.14073 D275 3.13181 -0.00002 -0.00071 0.00185 0.00115 3.13296 D276 -0.00365 -0.00000 -0.00007 0.00049 0.00041 -0.00324 D277 0.00775 0.00001 0.00063 -0.00076 -0.00012 0.00763 D278 -3.12807 0.00000 -0.00010 -0.00067 -0.00077 -3.12883 D279 -3.13998 -0.00000 0.00000 0.00061 0.00062 -3.13937 D280 0.00738 -0.00002 -0.00073 0.00070 -0.00003 0.00735 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.234943 0.001800 NO RMS Displacement 0.042558 0.001200 NO Predicted change in Energy=-5.318235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653793 -0.004534 -0.007905 2 6 0 -0.051151 1.198448 -0.218765 3 6 0 -1.459643 1.185790 -0.246101 4 6 0 -2.177662 0.011761 -0.006096 5 6 0 -1.473485 -1.169056 0.241608 6 6 0 -0.065767 -1.197145 0.214211 7 7 0 0.591348 -2.421954 0.454171 8 6 0 0.530648 -3.565647 -0.364780 9 6 0 -0.077358 -3.738778 -1.604473 10 6 0 0.031877 -4.985572 -2.209324 11 6 0 0.735384 -6.033539 -1.600338 12 6 0 1.343580 -5.852596 -0.365621 13 6 0 1.241198 -4.610777 0.264331 14 6 0 1.730355 -4.096263 1.524706 15 6 0 1.304746 -2.753986 1.617457 16 6 0 1.545064 -1.985604 2.749481 17 6 0 2.262007 -2.570400 3.786981 18 6 0 2.718062 -3.892847 3.702116 19 6 0 2.450049 -4.663342 2.578168 20 1 0 2.786036 -5.692214 2.522022 21 1 0 3.275050 -4.319713 4.527649 22 1 0 2.465895 -1.990325 4.679324 23 1 0 1.182534 -0.970499 2.826430 24 1 0 1.888739 -6.662556 0.104954 25 1 0 0.803478 -6.992643 -2.099676 26 1 0 -0.437832 -5.146278 -3.172591 27 1 0 -0.620409 -2.937873 -2.088983 28 6 0 -2.208029 -2.346017 0.589143 29 7 0 -2.808241 -3.281900 0.889954 30 7 0 -3.590100 0.017529 -0.013797 31 6 0 -4.412946 0.399306 1.053218 32 6 0 -4.058479 0.843987 2.322723 33 6 0 -5.088237 1.159435 3.201948 34 6 0 -6.433063 1.032720 2.826296 35 6 0 -6.776971 0.583774 1.557861 36 6 0 -5.761688 0.260719 0.655033 37 6 0 -5.753624 -0.224894 -0.708742 38 6 0 -4.400311 -0.364653 -1.090284 39 6 0 -4.030317 -0.811852 -2.354437 40 6 0 -5.049311 -1.128103 -3.245821 41 6 0 -6.398608 -0.999904 -2.886923 42 6 0 -6.757891 -0.548779 -1.623520 43 1 0 -7.802232 -0.449328 -1.351066 44 1 0 -7.168097 -1.255040 -3.605728 45 1 0 -4.792222 -1.480211 -4.237976 46 1 0 -2.990350 -0.910321 -2.639250 47 1 0 -7.817908 0.484656 1.272586 48 1 0 -7.211233 1.286878 3.536048 49 1 0 -4.843223 1.509621 4.197834 50 1 0 -3.022161 0.941374 2.620836 51 6 0 -2.180818 2.373533 -0.584935 52 7 0 -2.770153 3.318160 -0.879839 53 7 0 0.617339 2.422464 -0.430494 54 6 0 1.344407 2.783196 -1.578070 55 6 0 1.599511 2.046718 -2.728723 56 6 0 2.330998 2.658833 -3.739989 57 6 0 2.788276 3.977207 -3.612812 58 6 0 2.508088 4.715795 -2.470906 59 6 0 1.773454 4.121301 -1.443221 60 6 0 1.271541 4.603777 -0.175532 61 6 0 0.550446 3.545028 0.416914 62 6 0 -0.070678 3.686964 1.654044 63 6 0 0.035919 4.916619 2.293548 64 6 0 0.748795 5.978255 1.720446 65 6 0 1.370213 5.828168 0.488212 66 1 0 1.922662 6.648734 0.045320 67 1 0 0.814041 6.923507 2.245877 68 1 0 -0.443590 5.052862 3.255749 69 1 0 -0.621328 2.875206 2.111319 70 1 0 2.845386 5.741908 -2.381652 71 1 0 3.356544 4.425850 -4.418877 72 1 0 2.546972 2.102821 -4.644735 73 1 0 1.243043 1.032857 -2.839361 74 7 0 2.066310 -0.016498 -0.023471 75 6 0 2.872753 -0.656338 -0.981314 76 6 0 2.503824 -1.366179 -2.119038 77 6 0 3.516671 -1.879242 -2.920650 78 6 0 4.867855 -1.683787 -2.603896 79 6 0 5.230253 -0.960383 -1.475885 80 6 0 4.228695 -0.437511 -0.655347 81 6 0 4.252825 0.361806 0.549139 82 6 0 2.910659 0.606056 0.912197 83 6 0 2.586470 1.325434 2.057465 84 6 0 3.630615 1.821323 2.829281 85 6 0 4.968652 1.600159 2.475751 86 6 0 5.286402 0.867716 1.340051 87 1 0 6.320836 0.686094 1.072201 88 1 0 5.759665 2.000992 3.098388 89 1 0 3.400608 2.388535 3.723625 90 1 0 1.559082 1.494186 2.348328 91 1 0 6.274934 -0.798333 -1.236695 92 1 0 5.633843 -2.097673 -3.248880 93 1 0 3.251589 -2.439503 -3.809636 94 1 0 1.465861 -1.514787 -2.382339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533833 0.0436862 0.0332262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8735.7772960915 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8735.7592105168 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.87D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000673 0.000807 0.000907 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159870000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 6259. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6378 2689. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 6752. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-14 for 5952 5916. Error on total polarization charges = 0.09872 SCF Done: E(RB3LYP) = -2482.49734095 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538028 -0.000028895 0.000194988 2 6 0.000531507 0.000704209 0.000035319 3 6 -0.000305546 0.000222411 -0.000388945 4 6 0.000578964 -0.000051547 -0.000023377 5 6 -0.000232335 -0.000155199 0.000438066 6 6 0.000399964 -0.000662774 -0.000193506 7 7 0.000241235 -0.000280855 0.000712927 8 6 0.000428860 -0.000164280 -0.000488115 9 6 0.000226681 -0.000184398 -0.000128787 10 6 -0.000033535 0.000037567 0.000020784 11 6 0.000012267 0.000008271 -0.000015439 12 6 -0.000033007 0.000003639 0.000066066 13 6 -0.000126973 0.000077689 0.000188787 14 6 -0.000168502 0.000008507 0.000036870 15 6 0.000410200 -0.000191542 -0.000196269 16 6 0.000105745 -0.000128856 -0.000511527 17 6 0.000113867 0.000030299 -0.000012589 18 6 0.000030780 -0.000006917 0.000041387 19 6 -0.000123898 0.000004875 -0.000017573 20 1 0.000036419 0.000008497 -0.000014418 21 1 0.000007250 -0.000002405 0.000019053 22 1 -0.000065678 -0.000057152 0.000005618 23 1 -0.000120048 0.000365765 -0.000336690 24 1 0.000012421 0.000031319 0.000014841 25 1 0.000018968 0.000016065 0.000023925 26 1 -0.000013974 0.000022932 0.000011002 27 1 -0.000061055 0.000186865 0.000013973 28 6 0.000080670 -0.000654859 -0.000060193 29 7 -0.000412390 0.000594573 0.000172053 30 7 -0.000839503 0.000068788 -0.000046572 31 6 0.000273923 0.000533481 0.000045399 32 6 0.000055432 -0.000056616 -0.000092043 33 6 -0.000021371 0.000006855 -0.000008961 34 6 -0.000005304 -0.000048564 0.000001423 35 6 0.000050837 -0.000093322 0.000006643 36 6 -0.000153400 0.000224959 -0.000132890 37 6 -0.000162140 -0.000230851 0.000118687 38 6 0.000285592 -0.000576807 -0.000091769 39 6 0.000082919 0.000107331 0.000163072 40 6 -0.000010358 0.000001989 0.000002132 41 6 -0.000022209 0.000039469 0.000011364 42 6 0.000077076 0.000085863 -0.000009362 43 1 -0.000025793 0.000012768 -0.000006187 44 1 -0.000016837 -0.000000772 0.000000714 45 1 0.000009292 0.000025202 -0.000009357 46 1 -0.000038252 -0.000020556 -0.000027344 47 1 -0.000024561 0.000002305 0.000012225 48 1 -0.000019647 0.000008967 0.000000025 49 1 0.000002569 -0.000028276 0.000012715 50 1 -0.000017109 -0.000002128 0.000032752 51 6 0.000101084 0.000644360 0.000263758 52 7 -0.000393707 -0.000589631 -0.000191892 53 7 0.000303232 0.000364693 0.000001118 54 6 0.000190183 0.000110761 0.000094045 55 6 -0.000032135 0.000035475 0.000001661 56 6 0.000049379 -0.000001395 -0.000000862 57 6 -0.000010206 0.000011881 0.000019190 58 6 -0.000003122 0.000081683 0.000013504 59 6 -0.000056872 -0.000094581 0.000073022 60 6 -0.000009693 -0.000024726 -0.000193457 61 6 0.000262368 0.000185654 0.000371119 62 6 0.000171737 0.000075221 0.000094116 63 6 0.000009314 -0.000054146 -0.000028926 64 6 -0.000029825 -0.000012663 -0.000006210 65 6 -0.000039635 0.000019071 -0.000026668 66 1 -0.000005863 -0.000042782 -0.000014641 67 1 0.000024443 -0.000009887 -0.000016997 68 1 -0.000008256 -0.000019254 -0.000001320 69 1 -0.000003710 -0.000157280 -0.000014152 70 1 0.000019533 -0.000011953 -0.000046881 71 1 0.000001414 -0.000009559 -0.000016692 72 1 0.000013770 0.000021272 -0.000014261 73 1 0.000177408 -0.000389439 0.000067800 74 7 -0.000303494 -0.000233056 -0.000155781 75 6 -0.000065586 0.000082129 -0.000172286 76 6 -0.000129617 -0.000075774 0.000026995 77 6 0.000004492 0.000014523 0.000004759 78 6 0.000030529 -0.000051071 -0.000066276 79 6 -0.000034222 0.000029738 0.000024051 80 6 0.000007184 -0.000158656 -0.000017974 81 6 0.000041209 0.000118527 0.000020433 82 6 0.000024895 0.000215873 0.000097296 83 6 -0.000446086 0.000167835 0.000109433 84 6 0.000110919 -0.000011234 0.000048514 85 6 -0.000050522 -0.000019395 0.000054677 86 6 -0.000078139 -0.000028609 -0.000095117 87 1 0.000015266 0.000041793 0.000000087 88 1 0.000021338 -0.000026788 -0.000017795 89 1 -0.000028069 -0.000017806 -0.000006327 90 1 -0.000232881 -0.000219059 -0.000158939 91 1 0.000026237 -0.000030346 -0.000004420 92 1 0.000030439 0.000037805 0.000034016 93 1 -0.000025077 0.000006688 -0.000000460 94 1 -0.000131642 0.000210220 0.000257846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839503 RMS 0.000191795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734605 RMS 0.000240504 Search for a local minimum. Step number 55 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 DE= 2.37D-05 DEPred=-5.32D-05 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.51D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 ITU= 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00384 0.00614 0.00774 0.01145 Eigenvalues --- 0.01240 0.01287 0.01408 0.01473 0.01570 Eigenvalues --- 0.01639 0.01658 0.01758 0.01761 0.01776 Eigenvalues --- 0.01812 0.01818 0.01835 0.01868 0.01889 Eigenvalues --- 0.01897 0.01910 0.01919 0.01923 0.01932 Eigenvalues --- 0.01938 0.01942 0.01956 0.01965 0.01975 Eigenvalues --- 0.01984 0.02005 0.02035 0.02051 0.02075 Eigenvalues --- 0.02094 0.02111 0.02122 0.02122 0.02123 Eigenvalues --- 0.02126 0.02127 0.02132 0.02139 0.02146 Eigenvalues --- 0.02152 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02170 0.02173 Eigenvalues --- 0.02177 0.02191 0.02193 0.02193 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02198 0.02202 Eigenvalues --- 0.02205 0.02206 0.02207 0.02211 0.02211 Eigenvalues --- 0.02214 0.02216 0.02217 0.02226 0.02267 Eigenvalues --- 0.02312 0.02350 0.02447 0.02487 0.02667 Eigenvalues --- 0.03167 0.03475 0.04989 0.05046 0.05198 Eigenvalues --- 0.06242 0.06742 0.10339 0.13480 0.14380 Eigenvalues --- 0.15375 0.15762 0.15849 0.15905 0.15943 Eigenvalues --- 0.15968 0.15994 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16010 0.16029 0.16037 0.16091 0.16121 Eigenvalues --- 0.16589 0.19719 0.21391 0.21658 0.21957 Eigenvalues --- 0.21991 0.21998 0.22000 0.22001 0.22022 Eigenvalues --- 0.22106 0.22372 0.22541 0.22594 0.22609 Eigenvalues --- 0.22635 0.22680 0.22746 0.22797 0.23425 Eigenvalues --- 0.23767 0.23954 0.24197 0.24441 0.24505 Eigenvalues --- 0.24534 0.24588 0.24621 0.24761 0.24845 Eigenvalues --- 0.24953 0.24963 0.24971 0.24987 0.25007 Eigenvalues --- 0.25040 0.25127 0.25172 0.25621 0.26088 Eigenvalues --- 0.26190 0.27996 0.29310 0.30843 0.34571 Eigenvalues --- 0.35563 0.35564 0.35567 0.35571 0.35573 Eigenvalues --- 0.35576 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35584 0.35586 0.35589 0.35591 Eigenvalues --- 0.35593 0.35603 0.35604 0.35608 0.35609 Eigenvalues --- 0.35610 0.35610 0.35610 0.35626 0.35685 Eigenvalues --- 0.35698 0.35739 0.35791 0.35826 0.35888 Eigenvalues --- 0.36016 0.36075 0.36404 0.36488 0.36587 Eigenvalues --- 0.36690 0.37104 0.37983 0.38303 0.38469 Eigenvalues --- 0.39631 0.40017 0.40113 0.40540 0.40727 Eigenvalues --- 0.40903 0.41054 0.41129 0.41984 0.42128 Eigenvalues --- 0.42370 0.42648 0.42766 0.42836 0.42841 Eigenvalues --- 0.42903 0.42905 0.42954 0.43116 0.43211 Eigenvalues --- 0.43467 0.43690 0.43767 0.43806 0.43983 Eigenvalues --- 0.44021 0.44148 0.44503 0.44616 0.44626 Eigenvalues --- 0.44648 0.44726 0.44944 0.45038 0.45135 Eigenvalues --- 0.45359 0.45772 0.46136 0.46203 0.46275 Eigenvalues --- 0.46305 0.46320 0.46348 0.46445 0.46575 Eigenvalues --- 0.46841 0.46959 0.46990 0.47014 0.47024 Eigenvalues --- 0.47046 0.47077 0.47140 0.47279 0.47395 Eigenvalues --- 0.47406 0.47446 0.47469 0.47518 0.47594 Eigenvalues --- 0.47999 0.49994 0.53437 0.61677 1.32894 Eigenvalues --- 1.34661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.63032057D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28701 0.00000 0.71299 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02350157 RMS(Int)= 0.00004640 Iteration 2 RMS(Cart)= 0.00014039 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 0.00156 0.00175 0.00000 0.00175 2.66659 R2 2.66540 0.00152 0.00142 0.00000 0.00143 2.66683 R3 2.66953 0.00121 0.00136 0.00000 0.00136 2.67089 R4 2.66227 -0.00060 -0.00098 0.00000 -0.00098 2.66129 R5 2.66573 -0.00036 -0.00034 0.00000 -0.00034 2.66540 R6 2.63987 -0.00016 0.00044 0.00000 0.00044 2.64031 R7 2.70279 -0.00009 -0.00003 0.00000 -0.00003 2.70276 R8 2.63991 -0.00016 0.00032 0.00000 0.00032 2.64023 R9 2.66918 -0.00052 -0.00168 0.00000 -0.00168 2.66750 R10 2.66123 -0.00052 -0.00057 0.00000 -0.00057 2.66066 R11 2.70275 -0.00015 -0.00007 0.00000 -0.00007 2.70269 R12 2.66548 -0.00013 -0.00024 0.00000 -0.00024 2.66524 R13 2.66069 -0.00038 -0.00090 0.00000 -0.00090 2.65979 R14 2.65398 0.00071 0.00071 0.00000 0.00071 2.65469 R15 2.62970 -0.00008 -0.00009 0.00000 -0.00009 2.62960 R16 2.66777 -0.00026 -0.00039 0.00000 -0.00039 2.66738 R17 2.62684 -0.00010 -0.00023 0.00000 -0.00023 2.62661 R18 2.04501 0.00011 0.00014 0.00000 0.00014 2.04516 R19 2.64833 -0.00002 0.00005 0.00000 0.00005 2.64838 R20 2.04784 -0.00000 -0.00002 0.00000 -0.00002 2.04781 R21 2.62337 0.00005 0.00004 0.00000 0.00004 2.62341 R22 2.04742 -0.00001 -0.00002 0.00000 -0.00002 2.04739 R23 2.63848 0.00004 0.00009 0.00000 0.00009 2.63857 R24 2.04813 -0.00003 -0.00009 0.00000 -0.00009 2.04804 R25 2.73361 0.00012 0.00034 0.00000 0.00034 2.73395 R26 2.66676 0.00030 0.00035 0.00000 0.00035 2.66711 R27 2.63840 -0.00001 -0.00002 0.00000 -0.00002 2.63838 R28 2.62505 0.00088 0.00104 0.00000 0.00104 2.62609 R29 2.62692 0.00000 -0.00003 0.00000 -0.00003 2.62689 R30 2.04212 0.00032 0.00083 0.00000 0.00083 2.04294 R31 2.64835 -0.00005 -0.00001 0.00000 -0.00001 2.64834 R32 2.04783 -0.00002 -0.00006 0.00000 -0.00006 2.04778 R33 2.62444 -0.00012 -0.00017 0.00000 -0.00017 2.62427 R34 2.04750 -0.00002 -0.00005 0.00000 -0.00005 2.04746 R35 2.04808 -0.00002 -0.00006 0.00000 -0.00006 2.04802 R36 2.17657 -0.00074 -0.00051 0.00000 -0.00051 2.17606 R37 2.64653 0.00022 0.00113 0.00000 0.00113 2.64766 R38 2.64651 0.00028 0.00115 0.00000 0.00115 2.64766 R39 2.62871 0.00000 -0.00007 0.00000 -0.00007 2.62864 R40 2.67038 -0.00014 -0.00062 0.00000 -0.00062 2.66976 R41 2.62729 -0.00004 -0.00010 0.00000 -0.00009 2.62720 R42 2.04607 0.00001 -0.00004 0.00000 -0.00004 2.04603 R43 2.64948 -0.00000 -0.00005 0.00000 -0.00005 2.64943 R44 2.04794 -0.00002 -0.00007 0.00000 -0.00007 2.04786 R45 2.62444 0.00000 -0.00004 0.00000 -0.00004 2.62440 R46 2.04745 -0.00001 -0.00004 0.00000 -0.00004 2.04741 R47 2.63904 -0.00003 -0.00008 0.00000 -0.00008 2.63895 R48 2.04820 -0.00002 -0.00007 0.00000 -0.00007 2.04813 R49 2.73571 0.00013 0.00018 0.00000 0.00018 2.73589 R50 2.67018 -0.00013 -0.00056 0.00000 -0.00056 2.66962 R51 2.63904 -0.00000 -0.00007 0.00000 -0.00007 2.63898 R52 2.62867 0.00007 -0.00000 0.00000 -0.00001 2.62866 R53 2.62728 -0.00003 -0.00010 0.00000 -0.00010 2.62718 R54 2.04610 0.00003 -0.00004 0.00000 -0.00004 2.04606 R55 2.64956 -0.00002 -0.00009 0.00000 -0.00009 2.64947 R56 2.04793 -0.00002 -0.00007 0.00000 -0.00007 2.04786 R57 2.62447 0.00001 -0.00004 0.00000 -0.00004 2.62442 R58 2.04745 -0.00001 -0.00004 0.00000 -0.00004 2.04741 R59 2.04821 -0.00002 -0.00008 0.00000 -0.00008 2.04813 R60 2.17655 -0.00073 -0.00050 0.00000 -0.00050 2.17605 R61 2.65618 -0.00025 -0.00069 0.00000 -0.00069 2.65550 R62 2.66091 -0.00038 -0.00092 0.00000 -0.00092 2.65999 R63 2.62630 0.00011 0.00012 0.00000 0.00012 2.62642 R64 2.66766 0.00001 -0.00011 0.00000 -0.00011 2.66755 R65 2.62693 0.00001 -0.00001 0.00000 -0.00001 2.62692 R66 2.04163 0.00043 0.00094 0.00000 0.00094 2.04257 R67 2.64790 0.00012 0.00021 0.00000 0.00021 2.64811 R68 2.04786 -0.00002 -0.00007 0.00000 -0.00007 2.04779 R69 2.62391 0.00008 0.00017 0.00000 0.00017 2.62408 R70 2.04750 -0.00002 -0.00005 0.00000 -0.00005 2.04745 R71 2.63835 -0.00004 -0.00002 0.00000 -0.00002 2.63833 R72 2.04810 -0.00002 -0.00007 0.00000 -0.00007 2.04804 R73 2.73308 0.00026 0.00064 0.00000 0.00064 2.73372 R74 2.66707 -0.00019 -0.00011 0.00000 -0.00011 2.66697 R75 2.63847 0.00002 0.00008 0.00000 0.00008 2.63856 R76 2.62966 -0.00008 -0.00010 0.00000 -0.00010 2.62956 R77 2.62691 -0.00008 -0.00021 0.00000 -0.00021 2.62670 R78 2.04516 0.00012 0.00012 0.00000 0.00012 2.04528 R79 2.64812 0.00006 0.00016 0.00000 0.00016 2.64828 R80 2.04782 -0.00001 -0.00002 0.00000 -0.00002 2.04780 R81 2.62331 0.00010 0.00010 0.00000 0.00010 2.62341 R82 2.04740 -0.00000 -0.00002 0.00000 -0.00002 2.04738 R83 2.04814 -0.00003 -0.00009 0.00000 -0.00009 2.04805 R84 2.65721 0.00036 0.00072 0.00000 0.00072 2.65792 R85 2.65637 0.00067 0.00100 0.00000 0.00100 2.65738 R86 2.62828 0.00019 0.00016 0.00000 0.00016 2.62844 R87 2.66761 -0.00003 -0.00013 0.00000 -0.00013 2.66747 R88 2.62643 -0.00004 -0.00013 0.00000 -0.00013 2.62630 R89 2.04299 -0.00010 -0.00022 0.00000 -0.00022 2.04276 R90 2.64847 -0.00016 -0.00022 0.00000 -0.00022 2.64825 R91 2.04794 -0.00001 -0.00003 0.00000 -0.00003 2.04791 R92 2.62329 -0.00012 -0.00022 0.00000 -0.00022 2.62307 R93 2.04758 -0.00002 -0.00005 0.00000 -0.00005 2.04753 R94 2.63872 0.00001 -0.00000 0.00000 -0.00000 2.63872 R95 2.04827 -0.00003 -0.00009 0.00000 -0.00009 2.04817 R96 2.73213 -0.00025 -0.00042 0.00000 -0.00042 2.73170 R97 2.66771 0.00013 -0.00000 0.00000 -0.00000 2.66771 R98 2.63870 0.00008 0.00008 0.00000 0.00008 2.63878 R99 2.62817 -0.00002 -0.00010 0.00000 -0.00010 2.62808 R100 2.62655 -0.00009 -0.00018 0.00000 -0.00018 2.62637 R101 2.04283 -0.00021 -0.00024 0.00000 -0.00024 2.04259 R102 2.64848 -0.00014 -0.00016 0.00000 -0.00016 2.64832 R103 2.04796 -0.00001 -0.00003 0.00000 -0.00003 2.04793 R104 2.62342 -0.00021 -0.00026 0.00000 -0.00026 2.62316 R105 2.04758 -0.00002 -0.00005 0.00000 -0.00005 2.04753 R106 2.04823 -0.00002 -0.00008 0.00000 -0.00008 2.04815 A1 2.08269 -0.00105 -0.00209 0.00000 -0.00208 2.08061 A2 2.10068 0.00068 0.00130 0.00000 0.00130 2.10197 A3 2.09981 0.00037 0.00079 0.00000 0.00079 2.10060 A4 2.08866 0.00026 0.00116 0.00000 0.00116 2.08982 A5 2.12440 0.00140 0.00105 0.00000 0.00106 2.12546 A6 2.06993 -0.00166 -0.00233 0.00000 -0.00233 2.06760 A7 2.11541 0.00035 0.00075 0.00000 0.00076 2.11617 A8 2.09584 -0.00058 -0.00175 0.00000 -0.00174 2.09409 A9 2.07083 0.00022 0.00067 0.00000 0.00067 2.07150 A10 2.07345 -0.00013 -0.00126 0.00000 -0.00126 2.07219 A11 2.10552 0.00003 0.00038 0.00000 0.00038 2.10591 A12 2.10421 0.00010 0.00088 0.00000 0.00088 2.10509 A13 2.11447 0.00042 0.00107 0.00000 0.00108 2.11555 A14 2.07120 0.00023 0.00059 0.00000 0.00059 2.07179 A15 2.09635 -0.00066 -0.00195 0.00000 -0.00195 2.09440 A16 2.08996 0.00016 0.00076 0.00000 0.00076 2.09072 A17 2.12157 0.00158 0.00167 0.00000 0.00167 2.12324 A18 2.07111 -0.00173 -0.00244 0.00000 -0.00245 2.06866 A19 2.19730 -0.00069 -0.00016 0.00000 -0.00016 2.19714 A20 2.19303 0.00057 -0.00082 0.00000 -0.00081 2.19222 A21 1.88771 0.00009 0.00025 0.00000 0.00025 1.88797 A22 2.26278 -0.00036 -0.00079 0.00000 -0.00079 2.26198 A23 1.89701 0.00021 0.00030 0.00000 0.00030 1.89731 A24 2.12328 0.00015 0.00047 0.00000 0.00047 2.12374 A25 2.05431 0.00001 -0.00004 0.00000 -0.00004 2.05426 A26 2.12472 -0.00013 -0.00081 0.00000 -0.00081 2.12391 A27 2.10416 0.00011 0.00085 0.00000 0.00085 2.10501 A28 2.11891 -0.00007 -0.00024 0.00000 -0.00024 2.11867 A29 2.07800 0.00002 0.00014 0.00000 0.00014 2.07814 A30 2.08628 0.00005 0.00010 0.00000 0.00010 2.08638 A31 2.10477 0.00000 0.00017 0.00000 0.00017 2.10493 A32 2.08661 -0.00003 -0.00024 0.00000 -0.00024 2.08636 A33 2.09181 0.00003 0.00008 0.00000 0.00008 2.09189 A34 2.07727 0.00001 0.00003 0.00000 0.00003 2.07730 A35 2.10497 0.00000 -0.00003 0.00000 -0.00003 2.10494 A36 2.10095 -0.00002 0.00000 0.00000 0.00000 2.10095 A37 2.08782 -0.00011 -0.00038 0.00000 -0.00038 2.08744 A38 1.87042 -0.00001 -0.00021 0.00000 -0.00021 1.87021 A39 2.32494 0.00012 0.00058 0.00000 0.00058 2.32551 A40 1.86878 0.00012 0.00017 0.00000 0.00017 1.86895 A41 2.32850 -0.00021 -0.00023 0.00000 -0.00023 2.32828 A42 2.08542 0.00009 0.00002 0.00000 0.00002 2.08543 A43 1.90036 -0.00041 -0.00068 0.00000 -0.00068 1.89968 A44 2.25506 0.00069 0.00077 0.00000 0.00077 2.25584 A45 2.12647 -0.00027 -0.00000 0.00000 -0.00000 2.12647 A46 2.05414 -0.00009 -0.00039 0.00000 -0.00039 2.05375 A47 2.11717 0.00044 0.00092 0.00000 0.00092 2.11809 A48 2.11186 -0.00035 -0.00052 0.00000 -0.00052 2.11134 A49 2.11719 0.00012 0.00022 0.00000 0.00022 2.11741 A50 2.07879 0.00002 0.00033 0.00000 0.00033 2.07912 A51 2.08720 -0.00013 -0.00055 0.00000 -0.00055 2.08665 A52 2.10566 0.00009 0.00022 0.00000 0.00022 2.10589 A53 2.08623 -0.00004 -0.00010 0.00000 -0.00010 2.08613 A54 2.09122 -0.00005 -0.00012 0.00000 -0.00012 2.09111 A55 2.07691 0.00007 -0.00003 0.00000 -0.00003 2.07688 A56 2.10168 -0.00003 0.00004 0.00000 0.00004 2.10171 A57 2.10456 -0.00004 -0.00002 0.00000 -0.00002 2.10454 A58 2.19505 0.00002 -0.00043 0.00000 -0.00042 2.19462 A59 2.19148 0.00004 0.00111 0.00000 0.00111 2.19258 A60 1.89665 -0.00006 -0.00067 0.00000 -0.00068 1.89597 A61 2.25589 0.00001 -0.00001 0.00000 -0.00001 2.25588 A62 1.89585 -0.00002 0.00018 0.00000 0.00018 1.89603 A63 2.13143 0.00001 -0.00022 0.00000 -0.00022 2.13121 A64 2.04984 0.00000 0.00015 0.00000 0.00015 2.04999 A65 2.12225 -0.00004 -0.00044 0.00000 -0.00044 2.12181 A66 2.11109 0.00004 0.00029 0.00000 0.00029 2.11139 A67 2.11823 -0.00002 -0.00008 0.00000 -0.00008 2.11815 A68 2.07945 0.00001 0.00002 0.00000 0.00002 2.07947 A69 2.08550 0.00001 0.00006 0.00000 0.00006 2.08556 A70 2.10767 0.00000 -0.00004 0.00000 -0.00004 2.10763 A71 2.08541 -0.00002 -0.00010 0.00000 -0.00010 2.08530 A72 2.09011 0.00001 0.00014 0.00000 0.00014 2.09025 A73 2.07740 -0.00002 -0.00017 0.00000 -0.00017 2.07722 A74 2.10340 0.00003 0.00023 0.00000 0.00023 2.10363 A75 2.10239 -0.00001 -0.00006 0.00000 -0.00006 2.10233 A76 2.08179 0.00003 0.00035 0.00000 0.00035 2.08214 A77 1.86819 0.00006 0.00016 0.00000 0.00016 1.86836 A78 2.33320 -0.00009 -0.00053 0.00000 -0.00052 2.33268 A79 1.86804 0.00005 0.00022 0.00000 0.00022 1.86826 A80 2.33348 -0.00008 -0.00063 0.00000 -0.00063 2.33285 A81 2.08166 0.00004 0.00041 0.00000 0.00041 2.08207 A82 1.89604 -0.00003 0.00011 0.00000 0.00012 1.89616 A83 2.25545 0.00004 0.00018 0.00000 0.00018 2.25563 A84 2.13169 -0.00001 -0.00035 0.00000 -0.00034 2.13134 A85 2.04975 0.00001 0.00020 0.00000 0.00020 2.04994 A86 2.12206 -0.00003 -0.00037 0.00000 -0.00037 2.12169 A87 2.11138 0.00003 0.00017 0.00000 0.00017 2.11155 A88 2.11814 -0.00001 -0.00004 0.00000 -0.00004 2.11810 A89 2.07946 0.00001 0.00003 0.00000 0.00003 2.07948 A90 2.08559 0.00000 0.00002 0.00000 0.00002 2.08560 A91 2.10775 0.00000 -0.00008 0.00000 -0.00007 2.10767 A92 2.08532 -0.00002 -0.00006 0.00000 -0.00007 2.08526 A93 2.09011 0.00001 0.00014 0.00000 0.00014 2.09025 A94 2.07738 -0.00002 -0.00016 0.00000 -0.00016 2.07722 A95 2.10245 -0.00001 -0.00009 0.00000 -0.00009 2.10236 A96 2.10336 0.00003 0.00025 0.00000 0.00025 2.10361 A97 2.20230 -0.00011 -0.00374 0.00000 -0.00373 2.19856 A98 2.18819 -0.00014 0.00270 0.00000 0.00271 2.19089 A99 1.88737 0.00023 0.00039 0.00000 0.00039 1.88776 A100 2.25869 -0.00009 -0.00110 0.00000 -0.00110 2.25759 A101 1.89916 -0.00013 -0.00000 0.00000 -0.00000 1.89915 A102 2.12423 0.00022 0.00110 0.00000 0.00110 2.12533 A103 2.05505 -0.00021 -0.00076 0.00000 -0.00076 2.05429 A104 2.11943 0.00012 -0.00036 0.00000 -0.00036 2.11907 A105 2.10871 0.00009 0.00112 0.00000 0.00112 2.10983 A106 2.11765 0.00004 -0.00003 0.00000 -0.00003 2.11762 A107 2.07865 -0.00001 0.00027 0.00000 0.00027 2.07892 A108 2.08689 -0.00002 -0.00024 0.00000 -0.00024 2.08664 A109 2.10513 0.00007 0.00043 0.00000 0.00043 2.10556 A110 2.08660 -0.00004 -0.00027 0.00000 -0.00027 2.08633 A111 2.09140 -0.00003 -0.00016 0.00000 -0.00016 2.09124 A112 2.07719 -0.00006 -0.00019 0.00000 -0.00019 2.07700 A113 2.10428 0.00008 0.00023 0.00000 0.00023 2.10451 A114 2.10166 -0.00002 -0.00004 0.00000 -0.00004 2.10162 A115 2.08660 -0.00006 -0.00054 0.00000 -0.00054 2.08606 A116 1.86970 -0.00003 -0.00029 0.00000 -0.00028 1.86941 A117 2.32642 0.00009 0.00077 0.00000 0.00077 2.32720 A118 1.87024 -0.00011 -0.00022 0.00000 -0.00022 1.87003 A119 2.32499 0.00023 0.00065 0.00000 0.00065 2.32564 A120 2.08794 -0.00011 -0.00044 0.00000 -0.00044 2.08750 A121 1.89774 0.00004 0.00000 0.00000 -0.00000 1.89774 A122 2.26211 -0.00027 -0.00061 0.00000 -0.00061 2.26149 A123 2.12319 0.00022 0.00060 0.00000 0.00060 2.12378 A124 2.05442 -0.00006 -0.00017 0.00000 -0.00017 2.05425 A125 2.12496 -0.00006 -0.00074 0.00000 -0.00074 2.12422 A126 2.10381 0.00012 0.00091 0.00000 0.00091 2.10471 A127 2.11884 -0.00006 -0.00020 0.00000 -0.00020 2.11864 A128 2.07803 0.00001 0.00013 0.00000 0.00013 2.07816 A129 2.08631 0.00004 0.00007 0.00000 0.00007 2.08639 A130 2.10463 0.00004 0.00026 0.00000 0.00026 2.10489 A131 2.08664 -0.00005 -0.00028 0.00000 -0.00028 2.08635 A132 2.09191 0.00001 0.00003 0.00000 0.00003 2.09194 A133 2.07733 -0.00003 -0.00004 0.00000 -0.00004 2.07729 A134 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A135 2.10487 0.00003 0.00004 0.00000 0.00004 2.10491 A136 2.19546 -0.00041 0.00071 0.00000 0.00071 2.19617 A137 2.20126 0.00084 0.00018 0.00000 0.00018 2.20144 A138 1.88647 -0.00043 -0.00089 0.00000 -0.00089 1.88558 A139 2.26183 0.00010 0.00064 0.00000 0.00064 2.26247 A140 1.89975 0.00022 0.00045 0.00000 0.00045 1.90020 A141 2.12093 -0.00033 -0.00111 0.00000 -0.00111 2.11982 A142 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3.12453 0.00003 -0.00017 0.00000 -0.00017 3.12436 D255 3.12182 -0.00001 0.00007 0.00000 0.00007 3.12188 D256 -0.03324 -0.00002 -0.00180 0.00000 -0.00180 -0.03504 D257 0.00229 0.00001 -0.00034 0.00000 -0.00034 0.00195 D258 3.11242 -0.00007 -0.00270 0.00000 -0.00270 3.10972 D259 -3.12800 0.00003 0.00124 0.00000 0.00124 -3.12676 D260 -0.01787 -0.00005 -0.00111 0.00000 -0.00112 -0.01898 D261 -3.12268 0.00004 0.00217 0.00000 0.00217 -3.12051 D262 0.01380 0.00004 0.00246 0.00000 0.00246 0.01626 D263 0.00410 0.00002 0.00011 0.00000 0.00011 0.00421 D264 3.14058 0.00002 0.00040 0.00000 0.00040 3.14098 D265 3.12200 -0.00007 -0.00168 0.00000 -0.00168 3.12032 D266 -0.01440 0.00006 0.00138 0.00000 0.00138 -0.01302 D267 0.01904 0.00005 0.00124 0.00000 0.00124 0.02028 D268 -3.11736 0.00018 0.00430 0.00000 0.00430 -3.11306 D269 -0.00705 -0.00001 -0.00040 0.00000 -0.00040 -0.00745 D270 3.13691 0.00003 0.00055 0.00000 0.00055 3.13746 D271 3.12941 -0.00014 -0.00342 0.00000 -0.00342 3.12599 D272 -0.00982 -0.00010 -0.00247 0.00000 -0.00247 -0.01229 D273 -0.00625 -0.00002 -0.00061 0.00000 -0.00061 -0.00685 D274 3.14073 0.00002 0.00058 0.00000 0.00058 3.14131 D275 3.13296 -0.00007 -0.00156 0.00000 -0.00156 3.13140 D276 -0.00324 -0.00002 -0.00038 0.00000 -0.00038 -0.00362 D277 0.00763 0.00002 0.00074 0.00000 0.00074 0.00837 D278 -3.12883 0.00002 0.00045 0.00000 0.00045 -3.12839 D279 -3.13937 -0.00003 -0.00045 0.00000 -0.00045 -3.13982 D280 0.00735 -0.00003 -0.00074 0.00000 -0.00074 0.00661 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.103087 0.001800 NO RMS Displacement 0.023515 0.001200 NO Predicted change in Energy=-6.659662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659947 -0.002567 -0.004853 2 6 0 -0.049929 1.198946 -0.213746 3 6 0 -1.457913 1.183154 -0.238679 4 6 0 -2.173774 0.006193 -0.005334 5 6 0 -1.465702 -1.174308 0.233569 6 6 0 -0.058122 -1.198126 0.210936 7 7 0 0.598711 -2.423105 0.450058 8 6 0 0.541653 -3.564121 -0.372067 9 6 0 -0.058367 -3.731796 -1.616336 10 6 0 0.054935 -4.975785 -2.225922 11 6 0 0.754349 -6.026312 -1.616569 12 6 0 1.354247 -5.850755 -0.376998 13 6 0 1.247658 -4.611657 0.257699 14 6 0 1.726268 -4.102512 1.524496 15 6 0 1.299991 -2.760421 1.619628 16 6 0 1.530627 -1.996918 2.757629 17 6 0 2.237080 -2.587515 3.799009 18 6 0 2.692844 -3.909931 3.712237 19 6 0 2.435662 -4.674853 2.582079 20 1 0 2.771423 -5.703685 2.524497 21 1 0 3.241583 -4.341062 4.541038 22 1 0 2.434195 -2.011948 4.695746 23 1 0 1.171617 -0.980145 2.835203 24 1 0 1.896164 -6.662771 0.093672 25 1 0 0.825828 -6.983169 -2.119702 26 1 0 -0.407885 -5.132220 -3.193204 27 1 0 -0.596241 -2.927507 -2.101182 28 6 0 -2.195509 -2.355934 0.575053 29 7 0 -2.791598 -3.295436 0.871721 30 7 0 -3.585342 0.009261 -0.010293 31 6 0 -4.406643 0.410569 1.051520 32 6 0 -4.049967 0.872735 2.314098 33 6 0 -5.078014 1.199834 3.190986 34 6 0 -6.423504 1.066183 2.820238 35 6 0 -6.769663 0.598018 1.559410 36 6 0 -5.755853 0.263387 0.659216 37 6 0 -5.750709 -0.246715 -0.695707 38 6 0 -4.398588 -0.393318 -1.077808 39 6 0 -4.032031 -0.856929 -2.337038 40 6 0 -5.053215 -1.185638 -3.221298 41 6 0 -6.401549 -1.052229 -2.860862 42 6 0 -6.757504 -0.582891 -1.603188 43 1 0 -7.801007 -0.477731 -1.329841 44 1 0 -7.172803 -1.317134 -3.574188 45 1 0 -4.798647 -1.551029 -4.209253 46 1 0 -2.992750 -0.958714 -2.623110 47 1 0 -7.810998 0.492188 1.278178 48 1 0 -7.200288 1.329690 3.528062 49 1 0 -4.831130 1.564048 4.181321 50 1 0 -3.013006 0.974591 2.608392 51 6 0 -2.180146 2.370469 -0.576685 52 7 0 -2.770104 3.314369 -0.871632 53 7 0 0.612602 2.424681 -0.432935 54 6 0 1.325199 2.782322 -1.590071 55 6 0 1.569800 2.039711 -2.739139 56 6 0 2.286767 2.649413 -3.762184 57 6 0 2.740043 3.970416 -3.647336 58 6 0 2.470306 4.714486 -2.506366 59 6 0 1.750065 4.122829 -1.466940 60 6 0 1.258808 4.609997 -0.196486 61 6 0 0.547176 3.551664 0.407890 62 6 0 -0.064294 3.697162 1.649345 63 6 0 0.042842 4.930280 2.281808 64 6 0 0.747018 5.991638 1.697345 65 6 0 1.358606 5.837942 0.460584 66 1 0 1.904359 6.658299 0.009202 67 1 0 0.813092 6.939632 2.217692 68 1 0 -0.428810 5.069487 3.247448 69 1 0 -0.606193 2.884377 2.115320 70 1 0 2.804416 5.742393 -2.426700 71 1 0 3.297034 4.416787 -4.462449 72 1 0 2.494626 2.089683 -4.666496 73 1 0 1.215839 1.023330 -2.839044 74 7 0 2.073262 -0.010143 -0.015017 75 6 0 2.886389 -0.644975 -0.971098 76 6 0 2.525862 -1.352293 -2.113179 77 6 0 3.544005 -1.860930 -2.910774 78 6 0 4.892971 -1.663583 -2.586349 79 6 0 5.247483 -0.941556 -1.455095 80 6 0 4.240214 -0.423163 -0.638719 81 6 0 4.256934 0.375564 0.566015 82 6 0 2.912600 0.614778 0.924370 83 6 0 2.583377 1.329911 2.070798 84 6 0 3.623257 1.827525 2.847078 85 6 0 4.963115 1.611973 2.497335 86 6 0 5.286550 0.882844 1.361278 87 1 0 6.322324 0.705002 1.096254 88 1 0 5.750730 2.013573 3.123725 89 1 0 3.388490 2.390965 3.742546 90 1 0 1.554911 1.492048 2.361141 91 1 0 6.290410 -0.777130 -1.210170 92 1 0 5.663189 -2.073452 -3.228812 93 1 0 3.284881 -2.418673 -3.803074 94 1 0 1.490003 -1.500366 -2.384468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532624 0.0437237 0.0332218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.4009465877 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.3828499913 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.75D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000964 -0.000079 -0.001014 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160659372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2425 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-14 for 5969 5933. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740193 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170279 -0.000036240 0.000036376 2 6 0.000156269 0.000201812 -0.000026535 3 6 -0.000044695 0.000019123 -0.000089165 4 6 0.000156622 -0.000005847 -0.000020305 5 6 -0.000063775 -0.000006215 0.000108300 6 6 0.000157165 -0.000177554 -0.000022557 7 7 -0.000032096 -0.000112722 0.000242028 8 6 0.000143437 -0.000029134 -0.000173539 9 6 0.000061060 -0.000053814 -0.000019631 10 6 -0.000004055 0.000012448 0.000010236 11 6 0.000001686 -0.000001484 -0.000005050 12 6 -0.000016843 0.000005960 0.000025827 13 6 -0.000038476 0.000014128 0.000038574 14 6 -0.000045120 0.000002725 0.000010853 15 6 0.000171794 -0.000058788 -0.000089663 16 6 0.000036340 -0.000035739 -0.000124963 17 6 0.000033769 0.000006357 0.000005809 18 6 -0.000001898 -0.000010793 0.000014467 19 6 -0.000049814 0.000005320 -0.000003367 20 1 0.000011058 -0.000007307 -0.000001057 21 1 0.000003384 -0.000007117 -0.000000976 22 1 -0.000017835 -0.000012440 -0.000001880 23 1 -0.000055959 0.000128541 -0.000108407 24 1 0.000005310 0.000000390 0.000000870 25 1 0.000003436 -0.000000658 0.000011230 26 1 -0.000003464 0.000007732 0.000010980 27 1 0.000018900 0.000063242 0.000002678 28 6 -0.000024939 -0.000130800 0.000024864 29 7 -0.000064371 0.000098163 0.000018134 30 7 -0.000269292 0.000019555 0.000004313 31 6 0.000072910 0.000142500 0.000015549 32 6 0.000004440 -0.000006413 -0.000017360 33 6 -0.000006577 0.000003143 -0.000002352 34 6 0.000000446 -0.000014211 -0.000002070 35 6 0.000013841 -0.000035403 -0.000002586 36 6 -0.000040368 0.000074294 -0.000027166 37 6 -0.000039501 -0.000078093 0.000023613 38 6 0.000075536 -0.000153944 -0.000022455 39 6 0.000018685 0.000025097 0.000043002 40 6 -0.000003447 0.000000579 0.000000517 41 6 -0.000003005 0.000013389 0.000003027 42 6 0.000022328 0.000035509 0.000001277 43 1 -0.000001057 0.000003494 -0.000003178 44 1 0.000000616 0.000000325 0.000004138 45 1 0.000000640 0.000006859 0.000003716 46 1 -0.000017440 -0.000008174 -0.000002115 47 1 -0.000001000 0.000001936 0.000004882 48 1 -0.000000878 0.000003613 -0.000004230 49 1 -0.000001660 -0.000007040 -0.000003668 50 1 -0.000008176 0.000002953 0.000004910 51 6 -0.000006822 0.000116871 0.000050862 52 7 -0.000055102 -0.000093417 -0.000035588 53 7 0.000027451 0.000113487 -0.000009893 54 6 0.000073540 0.000027035 0.000062019 55 6 -0.000002667 -0.000008191 -0.000026196 56 6 0.000015480 0.000004516 -0.000010974 57 6 -0.000012409 0.000012974 0.000001782 58 6 -0.000007535 0.000020918 0.000003762 59 6 0.000000715 -0.000029651 0.000023909 60 6 0.000001840 0.000000853 -0.000044248 61 6 0.000052848 0.000037698 0.000109287 62 6 0.000027786 0.000014125 0.000009255 63 6 0.000005210 -0.000020429 -0.000015163 64 6 -0.000010678 -0.000002199 0.000000749 65 6 -0.000017039 0.000000333 -0.000013515 66 1 -0.000001475 -0.000002835 -0.000002251 67 1 0.000003607 0.000002196 -0.000009011 68 1 -0.000001721 -0.000004593 -0.000006634 69 1 0.000022446 -0.000049144 -0.000003970 70 1 0.000002980 0.000006482 -0.000014830 71 1 -0.000001424 0.000002601 0.000000026 72 1 0.000005153 0.000002458 0.000000400 73 1 0.000037455 -0.000068394 0.000023435 74 7 -0.000104812 -0.000061914 -0.000011139 75 6 -0.000010642 -0.000014870 -0.000059529 76 6 -0.000031738 -0.000010577 0.000007712 77 6 0.000011568 0.000005265 0.000011989 78 6 0.000001941 -0.000013468 -0.000013868 79 6 -0.000006695 0.000005933 0.000004351 80 6 0.000007532 0.000006164 0.000031184 81 6 0.000006710 -0.000009500 -0.000026029 82 6 0.000016720 0.000053271 0.000020682 83 6 -0.000126470 0.000052202 0.000022485 84 6 0.000040111 -0.000006562 0.000005005 85 6 -0.000019000 -0.000006694 0.000016094 86 6 -0.000019320 0.000002042 -0.000023533 87 1 -0.000003309 0.000001870 0.000006233 88 1 0.000000268 -0.000002760 -0.000005782 89 1 -0.000004722 -0.000003246 -0.000003339 90 1 -0.000044294 -0.000052668 -0.000043980 91 1 -0.000000172 -0.000001770 -0.000009018 92 1 0.000003841 0.000002921 0.000009157 93 1 -0.000001428 0.000001198 0.000001940 94 1 -0.000019383 0.000060213 0.000070276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269292 RMS 0.000052573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478017 RMS 0.000065802 Search for a local minimum. Step number 56 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 DE= -6.10D-05 DEPred=-6.66D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 8.4090D-02 2.1045D-01 Trust test= 9.16D-01 RLast= 7.01D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00168 0.00494 0.00753 0.01003 0.01047 Eigenvalues --- 0.01143 0.01268 0.01409 0.01514 0.01582 Eigenvalues --- 0.01648 0.01737 0.01747 0.01758 0.01772 Eigenvalues --- 0.01813 0.01820 0.01850 0.01882 0.01890 Eigenvalues --- 0.01903 0.01912 0.01918 0.01928 0.01931 Eigenvalues --- 0.01935 0.01959 0.01963 0.01970 0.01982 Eigenvalues --- 0.02000 0.02005 0.02038 0.02049 0.02078 Eigenvalues --- 0.02100 0.02117 0.02121 0.02123 0.02123 Eigenvalues --- 0.02126 0.02129 0.02134 0.02140 0.02147 Eigenvalues --- 0.02153 0.02153 0.02155 0.02155 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02160 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02169 0.02174 Eigenvalues --- 0.02186 0.02192 0.02193 0.02193 0.02195 Eigenvalues --- 0.02195 0.02197 0.02197 0.02201 0.02204 Eigenvalues --- 0.02204 0.02206 0.02209 0.02210 0.02212 Eigenvalues --- 0.02214 0.02216 0.02224 0.02230 0.02268 Eigenvalues --- 0.02321 0.02352 0.02415 0.02502 0.02668 Eigenvalues --- 0.02758 0.03390 0.04992 0.05061 0.05150 Eigenvalues --- 0.06297 0.06402 0.09911 0.13366 0.14440 Eigenvalues --- 0.15511 0.15773 0.15824 0.15916 0.15929 Eigenvalues --- 0.15970 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16031 0.16039 0.16068 0.16076 Eigenvalues --- 0.16673 0.20767 0.21410 0.21666 0.21957 Eigenvalues --- 0.21986 0.21998 0.21999 0.22001 0.22027 Eigenvalues --- 0.22144 0.22359 0.22472 0.22600 0.22608 Eigenvalues --- 0.22655 0.22685 0.22732 0.22876 0.23299 Eigenvalues --- 0.23732 0.24016 0.24079 0.24435 0.24493 Eigenvalues --- 0.24520 0.24574 0.24623 0.24749 0.24857 Eigenvalues --- 0.24933 0.24945 0.24961 0.24987 0.24990 Eigenvalues --- 0.25046 0.25099 0.25319 0.25501 0.25955 Eigenvalues --- 0.26496 0.28324 0.30091 0.31221 0.34702 Eigenvalues --- 0.35431 0.35563 0.35564 0.35571 0.35572 Eigenvalues --- 0.35576 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35586 0.35587 0.35590 Eigenvalues --- 0.35591 0.35599 0.35604 0.35605 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35686 Eigenvalues --- 0.35698 0.35740 0.35792 0.35807 0.35892 Eigenvalues --- 0.35971 0.36058 0.36383 0.36448 0.36655 Eigenvalues --- 0.36714 0.37289 0.37715 0.38123 0.38496 Eigenvalues --- 0.39468 0.40107 0.40438 0.40594 0.40702 Eigenvalues --- 0.40891 0.41046 0.41242 0.42001 0.42063 Eigenvalues --- 0.42446 0.42678 0.42788 0.42824 0.42867 Eigenvalues --- 0.42902 0.42913 0.42976 0.43149 0.43245 Eigenvalues --- 0.43435 0.43674 0.43750 0.43803 0.43989 Eigenvalues --- 0.44142 0.44199 0.44542 0.44619 0.44633 Eigenvalues --- 0.44653 0.44861 0.44928 0.45110 0.45254 Eigenvalues --- 0.45667 0.45834 0.46141 0.46213 0.46276 Eigenvalues --- 0.46311 0.46323 0.46346 0.46419 0.46482 Eigenvalues --- 0.46812 0.46956 0.46990 0.47019 0.47028 Eigenvalues --- 0.47046 0.47085 0.47133 0.47283 0.47381 Eigenvalues --- 0.47407 0.47448 0.47480 0.47575 0.47612 Eigenvalues --- 0.47898 0.50213 0.55419 0.61135 1.32183 Eigenvalues --- 1.34660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.26462328D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38128 0.00000 0.00000 0.61872 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00585950 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00046 0.00044 0.00000 0.00044 2.66702 R2 2.66683 0.00042 0.00035 0.00000 0.00035 2.66718 R3 2.67089 0.00030 0.00034 0.00000 0.00034 2.67122 R4 2.66129 -0.00013 -0.00024 0.00000 -0.00024 2.66104 R5 2.66540 -0.00004 -0.00008 0.00000 -0.00008 2.66531 R6 2.64031 -0.00008 0.00011 0.00000 0.00011 2.64042 R7 2.70276 -0.00001 -0.00001 0.00000 -0.00001 2.70275 R8 2.64023 -0.00007 0.00008 0.00000 0.00008 2.64031 R9 2.66750 -0.00018 -0.00042 0.00000 -0.00042 2.66708 R10 2.66066 -0.00016 -0.00014 0.00000 -0.00014 2.66052 R11 2.70269 -0.00003 -0.00002 0.00000 -0.00002 2.70267 R12 2.66524 -0.00000 -0.00006 0.00000 -0.00006 2.66518 R13 2.65979 -0.00013 -0.00022 0.00000 -0.00022 2.65957 R14 2.65469 0.00021 0.00018 0.00000 0.00018 2.65487 R15 2.62960 0.00000 -0.00002 0.00000 -0.00002 2.62958 R16 2.66738 -0.00006 -0.00010 0.00000 -0.00010 2.66728 R17 2.62661 -0.00002 -0.00006 0.00000 -0.00006 2.62656 R18 2.04516 0.00006 0.00004 0.00000 0.00004 2.04519 R19 2.64838 0.00001 0.00001 0.00000 0.00001 2.64840 R20 2.04781 0.00000 -0.00001 0.00000 -0.00001 2.04781 R21 2.62341 0.00002 0.00001 0.00000 0.00001 2.62342 R22 2.04739 0.00000 -0.00001 0.00000 -0.00001 2.04739 R23 2.63857 0.00002 0.00002 0.00000 0.00002 2.63859 R24 2.04804 -0.00000 -0.00002 0.00000 -0.00002 2.04802 R25 2.73395 0.00004 0.00009 0.00000 0.00009 2.73404 R26 2.66711 0.00009 0.00009 0.00000 0.00009 2.66719 R27 2.63838 0.00001 -0.00000 0.00000 -0.00000 2.63838 R28 2.62609 0.00026 0.00026 0.00000 0.00026 2.62635 R29 2.62689 0.00001 -0.00001 0.00000 -0.00001 2.62688 R30 2.04294 0.00011 0.00021 0.00000 0.00021 2.04315 R31 2.64834 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R32 2.04778 0.00000 -0.00001 0.00000 -0.00001 2.04776 R33 2.62427 -0.00004 -0.00004 0.00000 -0.00004 2.62423 R34 2.04746 0.00000 -0.00001 0.00000 -0.00001 2.04744 R35 2.04802 0.00000 -0.00002 0.00000 -0.00002 2.04800 R36 2.17606 -0.00012 -0.00013 0.00000 -0.00013 2.17593 R37 2.64766 0.00006 0.00028 0.00000 0.00028 2.64794 R38 2.64766 0.00009 0.00029 0.00000 0.00029 2.64795 R39 2.62864 0.00001 -0.00002 0.00000 -0.00002 2.62862 R40 2.66976 -0.00003 -0.00015 0.00000 -0.00015 2.66960 R41 2.62720 -0.00000 -0.00002 0.00000 -0.00002 2.62718 R42 2.04603 0.00001 -0.00001 0.00000 -0.00001 2.04602 R43 2.64943 0.00001 -0.00001 0.00000 -0.00001 2.64942 R44 2.04786 0.00000 -0.00002 0.00000 -0.00002 2.04784 R45 2.62440 0.00001 -0.00001 0.00000 -0.00001 2.62439 R46 2.04741 0.00000 -0.00001 0.00000 -0.00001 2.04740 R47 2.63895 -0.00000 -0.00002 0.00000 -0.00002 2.63893 R48 2.04813 0.00000 -0.00002 0.00000 -0.00002 2.04811 R49 2.73589 0.00004 0.00005 0.00000 0.00005 2.73594 R50 2.66962 -0.00003 -0.00014 0.00000 -0.00014 2.66948 R51 2.63898 0.00001 -0.00002 0.00000 -0.00002 2.63896 R52 2.62866 0.00003 -0.00000 0.00000 -0.00000 2.62866 R53 2.62718 -0.00000 -0.00003 0.00000 -0.00003 2.62716 R54 2.04606 0.00002 -0.00001 0.00000 -0.00001 2.04605 R55 2.64947 0.00000 -0.00002 0.00000 -0.00002 2.64945 R56 2.04786 0.00000 -0.00002 0.00000 -0.00002 2.04785 R57 2.62442 0.00001 -0.00001 0.00000 -0.00001 2.62441 R58 2.04741 0.00000 -0.00001 0.00000 -0.00001 2.04740 R59 2.04813 -0.00000 -0.00002 0.00000 -0.00002 2.04811 R60 2.17605 -0.00011 -0.00012 0.00000 -0.00012 2.17593 R61 2.65550 -0.00004 -0.00017 0.00000 -0.00017 2.65532 R62 2.65999 -0.00011 -0.00023 0.00000 -0.00023 2.65976 R63 2.62642 0.00001 0.00003 0.00000 0.00003 2.62645 R64 2.66755 0.00002 -0.00003 0.00000 -0.00003 2.66752 R65 2.62692 0.00001 -0.00000 0.00000 -0.00000 2.62692 R66 2.04257 0.00008 0.00023 0.00000 0.00023 2.04280 R67 2.64811 0.00004 0.00005 0.00000 0.00005 2.64816 R68 2.04779 -0.00000 -0.00002 0.00000 -0.00002 2.04777 R69 2.62408 0.00001 0.00004 0.00000 0.00004 2.62412 R70 2.04745 0.00000 -0.00001 0.00000 -0.00001 2.04744 R71 2.63833 -0.00000 -0.00001 0.00000 -0.00001 2.63832 R72 2.04804 0.00001 -0.00002 0.00000 -0.00002 2.04802 R73 2.73372 0.00006 0.00016 0.00000 0.00016 2.73388 R74 2.66697 -0.00005 -0.00003 0.00000 -0.00003 2.66694 R75 2.63856 0.00001 0.00002 0.00000 0.00002 2.63858 R76 2.62956 -0.00000 -0.00003 0.00000 -0.00003 2.62953 R77 2.62670 -0.00002 -0.00005 0.00000 -0.00005 2.62664 R78 2.04528 0.00005 0.00003 0.00000 0.00003 2.04531 R79 2.64828 0.00003 0.00004 0.00000 0.00004 2.64831 R80 2.04780 0.00000 -0.00001 0.00000 -0.00001 2.04779 R81 2.62341 0.00003 0.00003 0.00000 0.00003 2.62344 R82 2.04738 0.00001 -0.00000 0.00000 -0.00000 2.04738 R83 2.04805 -0.00000 -0.00002 0.00000 -0.00002 2.04802 R84 2.65792 0.00007 0.00018 0.00000 0.00018 2.65810 R85 2.65738 0.00017 0.00025 0.00000 0.00025 2.65763 R86 2.62844 0.00005 0.00004 0.00000 0.00004 2.62848 R87 2.66747 -0.00001 -0.00003 0.00000 -0.00003 2.66744 R88 2.62630 -0.00001 -0.00003 0.00000 -0.00003 2.62627 R89 2.04276 -0.00001 -0.00005 0.00000 -0.00005 2.04271 R90 2.64825 -0.00002 -0.00006 0.00000 -0.00006 2.64820 R91 2.04791 -0.00000 -0.00001 0.00000 -0.00001 2.04790 R92 2.62307 -0.00001 -0.00005 0.00000 -0.00005 2.62302 R93 2.04753 0.00000 -0.00001 0.00000 -0.00001 2.04752 R94 2.63872 0.00000 -0.00000 0.00000 -0.00000 2.63872 R95 2.04817 0.00000 -0.00002 0.00000 -0.00002 2.04815 R96 2.73170 -0.00005 -0.00011 0.00000 -0.00011 2.73160 R97 2.66771 0.00004 -0.00000 0.00000 -0.00000 2.66771 R98 2.63878 0.00002 0.00002 0.00000 0.00002 2.63880 R99 2.62808 0.00001 -0.00002 0.00000 -0.00002 2.62805 R100 2.62637 -0.00002 -0.00004 0.00000 -0.00004 2.62632 R101 2.04259 -0.00004 -0.00006 0.00000 -0.00006 2.04253 R102 2.64832 -0.00002 -0.00004 0.00000 -0.00004 2.64828 R103 2.04793 0.00000 -0.00001 0.00000 -0.00001 2.04792 R104 2.62316 -0.00004 -0.00007 0.00000 -0.00007 2.62309 R105 2.04753 0.00000 -0.00001 0.00000 -0.00001 2.04752 R106 2.04815 0.00000 -0.00002 0.00000 -0.00002 2.04813 A1 2.08061 -0.00028 -0.00052 0.00000 -0.00052 2.08009 A2 2.10197 0.00018 0.00032 0.00000 0.00032 2.10229 A3 2.10060 0.00010 0.00020 0.00000 0.00020 2.10080 A4 2.08982 0.00004 0.00029 0.00000 0.00029 2.09010 A5 2.12546 0.00040 0.00026 0.00000 0.00026 2.12572 A6 2.06760 -0.00045 -0.00058 0.00000 -0.00058 2.06702 A7 2.11617 0.00009 0.00019 0.00000 0.00019 2.11635 A8 2.09409 -0.00013 -0.00044 0.00000 -0.00044 2.09366 A9 2.07150 0.00003 0.00017 0.00000 0.00017 2.07167 A10 2.07219 -0.00001 -0.00031 0.00000 -0.00031 2.07188 A11 2.10591 -0.00001 0.00010 0.00000 0.00010 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D128 -0.00209 -0.00000 -0.00025 0.00000 -0.00025 -0.00234 D129 -0.00143 -0.00000 -0.00014 0.00000 -0.00014 -0.00158 D130 3.13543 -0.00001 -0.00112 0.00000 -0.00112 3.13432 D131 -3.14133 0.00000 0.00007 0.00000 0.00007 -3.14126 D132 -0.00447 -0.00001 -0.00090 0.00000 -0.00090 -0.00537 D133 0.00155 0.00001 0.00026 0.00000 0.00026 0.00181 D134 -3.13688 0.00002 0.00130 0.00000 0.00130 -3.13558 D135 -3.13573 0.00002 0.00115 0.00000 0.00115 -3.13458 D136 0.00903 0.00003 0.00218 0.00000 0.00218 0.01121 D137 -0.00165 -0.00001 -0.00020 0.00000 -0.00020 -0.00185 D138 -3.13270 0.00001 0.00142 0.00000 0.00142 -3.13127 D139 3.13731 -0.00002 -0.00105 0.00000 -0.00105 3.13626 D140 0.00627 0.00000 0.00056 0.00000 0.00056 0.00684 D141 3.13693 -0.00001 -0.00128 0.00000 -0.00128 3.13565 D142 -0.00340 -0.00001 -0.00098 0.00000 -0.00098 -0.00438 D143 -0.00120 -0.00000 -0.00014 0.00000 -0.00014 -0.00134 D144 -3.14153 0.00000 0.00016 0.00000 0.00016 -3.14137 D145 -3.13573 0.00002 0.00134 0.00000 0.00134 -3.13439 D146 0.00466 0.00002 0.00145 0.00000 0.00145 0.00611 D147 -0.00704 -0.00000 -0.00064 0.00000 -0.00064 -0.00768 D148 3.13335 -0.00000 -0.00053 0.00000 -0.00053 3.13281 D149 0.00296 0.00000 0.00032 0.00000 0.00032 0.00327 D150 -3.14003 -0.00000 0.00011 0.00000 0.00011 -3.13992 D151 -3.13744 0.00000 0.00021 0.00000 0.00021 -3.13723 D152 0.00276 -0.00000 0.00001 0.00000 0.00001 0.00276 D153 0.00189 -0.00000 0.00008 0.00000 0.00008 0.00197 D154 3.14135 -0.00000 -0.00008 0.00000 -0.00008 3.14127 D155 -3.13830 0.00000 0.00028 0.00000 0.00028 -3.13802 D156 0.00116 0.00000 0.00012 0.00000 0.00012 0.00128 D157 -0.00275 0.00000 -0.00017 0.00000 -0.00017 -0.00292 D158 3.13758 -0.00000 -0.00047 0.00000 -0.00047 3.13711 D159 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D160 -0.00187 -0.00000 -0.00030 0.00000 -0.00030 -0.00218 D161 -0.02882 -0.00002 -0.00081 0.00000 -0.00081 -0.02963 D162 3.06190 -0.00002 -0.00082 0.00000 -0.00082 3.06108 D163 -3.05812 0.00004 0.00066 0.00000 0.00066 -3.05746 D164 0.03261 0.00004 0.00064 0.00000 0.00064 0.03325 D165 -3.06515 -0.00000 0.00079 0.00000 0.00079 -3.06437 D166 0.09610 0.00001 0.00105 0.00000 0.00105 0.09715 D167 -0.03524 -0.00005 -0.00080 0.00000 -0.00080 -0.03605 D168 3.12602 -0.00003 -0.00055 0.00000 -0.00055 3.12547 D169 3.11641 0.00000 -0.00015 0.00000 -0.00015 3.11625 D170 -0.02393 0.00001 -0.00010 0.00000 -0.00010 -0.02403 D171 0.03146 0.00000 -0.00013 0.00000 -0.00013 0.03133 D172 -3.10888 0.00001 -0.00007 0.00000 -0.00007 -3.10895 D173 -3.12895 -0.00001 0.00010 0.00000 0.00010 -3.12886 D174 -0.01747 -0.00002 -0.00024 0.00000 -0.00024 -0.01771 D175 -0.03363 -0.00001 0.00007 0.00000 0.00006 -0.03356 D176 3.07786 -0.00002 -0.00027 0.00000 -0.00027 3.07759 D177 -0.00857 0.00001 0.00012 0.00000 0.00012 -0.00844 D178 3.13649 0.00001 0.00009 0.00000 0.00009 3.13658 D179 3.13178 -0.00000 0.00007 0.00000 0.00007 3.13185 D180 -0.00635 -0.00000 0.00004 0.00000 0.00004 -0.00631 D181 -0.01228 -0.00001 -0.00005 0.00000 -0.00005 -0.01233 D182 3.14079 -0.00000 -0.00005 0.00000 -0.00005 3.14074 D183 3.12583 -0.00001 -0.00002 0.00000 -0.00002 3.12581 D184 -0.00428 -0.00000 -0.00002 0.00000 -0.00002 -0.00430 D185 0.01039 0.00000 -0.00002 0.00000 -0.00002 0.01037 D186 -3.12036 0.00001 0.00000 0.00000 0.00000 -3.12036 D187 3.14047 -0.00001 -0.00001 0.00000 -0.00001 3.14045 D188 0.00972 0.00000 0.00000 0.00000 0.00000 0.00972 D189 0.01186 0.00001 0.00000 0.00000 0.00000 0.01187 D190 -3.09016 0.00002 0.00045 0.00000 0.00045 -3.08970 D191 -3.14055 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D192 0.04061 0.00001 0.00043 0.00000 0.00043 0.04104 D193 -0.00414 -0.00001 -0.00025 0.00000 -0.00025 -0.00439 D194 -3.13937 -0.00000 -0.00003 0.00000 -0.00003 -3.13940 D195 3.10143 -0.00002 -0.00066 0.00000 -0.00066 3.10077 D196 -0.03381 -0.00001 -0.00044 0.00000 -0.00044 -0.03425 D197 0.02418 0.00004 0.00065 0.00000 0.00065 0.02482 D198 -3.13523 0.00002 0.00041 0.00000 0.00041 -3.13482 D199 -3.12274 0.00003 0.00047 0.00000 0.00047 -3.12228 D200 0.00104 0.00001 0.00023 0.00000 0.00023 0.00127 D201 3.12970 -0.00002 -0.00040 0.00000 -0.00040 3.12930 D202 -0.00993 -0.00001 -0.00043 0.00000 -0.00043 -0.01035 D203 -0.00491 -0.00000 -0.00016 0.00000 -0.00016 -0.00507 D204 3.13865 0.00000 -0.00019 0.00000 -0.00019 3.13847 D205 3.12395 -0.00003 -0.00043 0.00000 -0.00043 3.12353 D206 -0.01678 -0.00002 0.00011 0.00000 0.00011 -0.01668 D207 0.00425 -0.00001 -0.00014 0.00000 -0.00014 0.00411 D208 -3.13649 0.00000 0.00039 0.00000 0.00039 -3.13610 D209 -0.00574 0.00000 -0.00001 0.00000 -0.00001 -0.00575 D210 3.13677 0.00001 0.00011 0.00000 0.00011 3.13688 D211 3.13501 -0.00001 -0.00054 0.00000 -0.00054 3.13447 D212 -0.00567 -0.00000 -0.00041 0.00000 -0.00041 -0.00608 D213 0.00196 0.00000 0.00007 0.00000 0.00007 0.00203 D214 -3.13963 -0.00000 0.00005 0.00000 0.00005 -3.13958 D215 -3.14056 0.00000 -0.00005 0.00000 -0.00005 -3.14061 D216 0.00104 -0.00000 -0.00007 0.00000 -0.00007 0.00097 D217 0.00348 -0.00000 0.00002 0.00000 0.00002 0.00349 D218 -3.14009 -0.00001 0.00004 0.00000 0.00004 -3.14005 D219 -3.13812 0.00000 0.00003 0.00000 0.00003 -3.13809 D220 0.00150 -0.00000 0.00006 0.00000 0.00006 0.00156 D221 0.03908 0.00004 0.00032 0.00000 0.00032 0.03941 D222 3.14030 0.00001 0.00013 0.00000 0.00013 3.14042 D223 -3.10118 0.00006 0.00075 0.00000 0.00075 -3.10042 D224 0.00004 0.00002 0.00056 0.00000 0.00056 0.00060 D225 -3.14151 -0.00000 0.00015 0.00000 0.00015 -3.14136 D226 0.03755 0.00003 0.00081 0.00000 0.00081 0.03836 D227 -0.00125 -0.00002 -0.00029 0.00000 -0.00029 -0.00154 D228 -3.10539 0.00001 0.00038 0.00000 0.00038 -3.10501 D229 3.11822 -0.00000 0.00019 0.00000 0.00019 3.11841 D230 -0.01511 0.00003 0.00088 0.00000 0.00088 -0.01423 D231 0.02142 0.00003 0.00040 0.00000 0.00040 0.02182 D232 -3.11190 0.00006 0.00108 0.00000 0.00108 -3.11082 D233 -3.12548 -0.00001 -0.00026 0.00000 -0.00026 -3.12574 D234 0.00116 -0.00002 -0.00061 0.00000 -0.00061 0.00055 D235 -0.02034 -0.00004 -0.00043 0.00000 -0.00043 -0.02077 D236 3.10629 -0.00005 -0.00077 0.00000 -0.00077 3.10552 D237 -0.00768 -0.00000 -0.00006 0.00000 -0.00006 -0.00774 D238 3.13724 0.00000 0.00011 0.00000 0.00011 3.13735 D239 3.12574 -0.00003 -0.00074 0.00000 -0.00074 3.12501 D240 -0.01253 -0.00003 -0.00056 0.00000 -0.00056 -0.01309 D241 -0.00732 -0.00002 -0.00026 0.00000 -0.00026 -0.00758 D242 3.14121 0.00000 0.00019 0.00000 0.00019 3.14139 D243 3.13094 -0.00002 -0.00044 0.00000 -0.00044 3.13050 D244 -0.00373 -0.00000 0.00002 0.00000 0.00002 -0.00371 D245 0.00862 0.00001 0.00024 0.00000 0.00024 0.00886 D246 -3.12749 0.00002 0.00023 0.00000 0.00023 -3.12725 D247 -3.13992 -0.00001 -0.00021 0.00000 -0.00021 -3.14014 D248 0.00715 -0.00000 -0.00022 0.00000 -0.00022 0.00693 D249 0.00484 0.00002 0.00010 0.00000 0.00010 0.00494 D250 -3.11715 0.00002 0.00055 0.00000 0.00055 -3.11660 D251 3.14096 0.00001 0.00010 0.00000 0.00010 3.14107 D252 0.01897 0.00002 0.00055 0.00000 0.00055 0.01952 D253 -0.00190 0.00000 0.00042 0.00000 0.00042 -0.00148 D254 3.12436 0.00001 -0.00004 0.00000 -0.00004 3.12432 D255 3.12188 -0.00001 0.00002 0.00000 0.00002 3.12190 D256 -0.03504 0.00000 -0.00045 0.00000 -0.00045 -0.03549 D257 0.00195 0.00001 -0.00009 0.00000 -0.00009 0.00186 D258 3.10972 -0.00001 -0.00067 0.00000 -0.00067 3.10905 D259 -3.12676 0.00001 0.00031 0.00000 0.00031 -3.12645 D260 -0.01898 -0.00001 -0.00028 0.00000 -0.00028 -0.01926 D261 -3.12051 -0.00000 0.00054 0.00000 0.00054 -3.11997 D262 0.01626 0.00000 0.00061 0.00000 0.00061 0.01687 D263 0.00421 0.00001 0.00003 0.00000 0.00003 0.00424 D264 3.14098 0.00001 0.00010 0.00000 0.00010 3.14107 D265 3.12032 -0.00002 -0.00042 0.00000 -0.00042 3.11990 D266 -0.01302 0.00001 0.00034 0.00000 0.00034 -0.01268 D267 0.02028 0.00001 0.00031 0.00000 0.00031 0.02059 D268 -3.11306 0.00004 0.00107 0.00000 0.00107 -3.11199 D269 -0.00745 -0.00000 -0.00010 0.00000 -0.00010 -0.00755 D270 3.13746 0.00001 0.00014 0.00000 0.00014 3.13760 D271 3.12599 -0.00003 -0.00085 0.00000 -0.00085 3.12514 D272 -0.01229 -0.00003 -0.00062 0.00000 -0.00062 -0.01290 D273 -0.00685 -0.00001 -0.00015 0.00000 -0.00015 -0.00700 D274 3.14131 0.00000 0.00014 0.00000 0.00014 3.14146 D275 3.13140 -0.00002 -0.00039 0.00000 -0.00039 3.13102 D276 -0.00362 -0.00001 -0.00009 0.00000 -0.00009 -0.00371 D277 0.00837 0.00001 0.00018 0.00000 0.00018 0.00855 D278 -3.12839 0.00000 0.00011 0.00000 0.00011 -3.12828 D279 -3.13982 -0.00000 -0.00011 0.00000 -0.00011 -3.13993 D280 0.00661 -0.00001 -0.00018 0.00000 -0.00018 0.00643 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.025631 0.001800 NO RMS Displacement 0.005860 0.001200 NO Predicted change in Energy=-4.365312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661491 -0.002061 -0.004090 2 6 0 -0.049620 1.199080 -0.212488 3 6 0 -1.457476 1.182497 -0.236817 4 6 0 -2.172790 0.004808 -0.005130 5 6 0 -1.463739 -1.175598 0.231574 6 6 0 -0.056199 -1.198354 0.210121 7 7 0 0.600568 -2.423376 0.449022 8 6 0 0.544412 -3.563717 -0.373900 9 6 0 -0.053624 -3.730019 -1.619295 10 6 0 0.060692 -4.973301 -2.230065 11 6 0 0.759091 -6.024471 -1.620639 12 6 0 1.356926 -5.850269 -0.379875 13 6 0 1.249288 -4.611857 0.256009 14 6 0 1.725272 -4.104064 1.524389 15 6 0 1.298827 -2.762021 1.620125 16 6 0 1.527051 -1.999747 2.759604 17 6 0 2.230893 -2.591801 3.801920 18 6 0 2.686585 -3.914207 3.714657 19 6 0 2.432101 -4.677728 2.582969 20 1 0 2.767807 -5.706548 2.525017 21 1 0 3.233270 -4.346409 4.544249 22 1 0 2.426320 -2.017367 4.699742 23 1 0 1.168920 -0.982562 2.837357 24 1 0 1.898038 -6.662801 0.090804 25 1 0 0.831414 -6.980761 -2.124721 26 1 0 -0.400414 -5.128661 -3.198334 27 1 0 -0.590211 -2.924883 -2.104202 28 6 0 -2.192356 -2.358383 0.571549 29 7 0 -2.787410 -3.298784 0.867184 30 7 0 -3.584140 0.007191 -0.009400 31 6 0 -4.405068 0.413336 1.051057 32 6 0 -4.047856 0.879847 2.311874 33 6 0 -5.075485 1.209828 3.188151 34 6 0 -6.421136 1.074443 2.818638 35 6 0 -6.767840 0.601505 1.559749 36 6 0 -5.754388 0.264011 0.660238 37 6 0 -5.749953 -0.252165 -0.692410 38 6 0 -4.398125 -0.400456 -1.074625 39 6 0 -4.032411 -0.868139 -2.332591 40 6 0 -5.054128 -1.199948 -3.215056 41 6 0 -6.402224 -1.065254 -2.854256 42 6 0 -6.757366 -0.591398 -1.598054 43 1 0 -7.800662 -0.484829 -1.324507 44 1 0 -7.173909 -1.332590 -3.566201 45 1 0 -4.800175 -1.568635 -4.201934 46 1 0 -2.993298 -0.970740 -2.618965 47 1 0 -7.809269 0.494000 1.279541 48 1 0 -7.197582 1.340264 3.525959 49 1 0 -4.828147 1.577527 4.177073 50 1 0 -3.010740 0.982820 2.605211 51 6 0 -2.179979 2.369703 -0.574611 52 7 0 -2.770098 3.313420 -0.869564 53 7 0 0.611412 2.425240 -0.433533 54 6 0 1.320382 2.782097 -1.593027 55 6 0 1.562372 2.037952 -2.741675 56 6 0 2.275694 2.647036 -3.767630 57 6 0 2.727942 3.968685 -3.655853 58 6 0 2.460805 4.714127 -2.515139 59 6 0 1.744178 4.123192 -1.472812 60 6 0 1.255582 4.611535 -0.201688 61 6 0 0.546334 3.553315 0.405650 62 6 0 -0.062722 3.699704 1.648171 63 6 0 0.044532 4.933680 2.278877 64 6 0 0.746515 5.994960 1.691593 65 6 0 1.355644 5.840362 0.453716 66 1 0 1.899710 6.660660 0.000226 67 1 0 0.812783 6.943634 2.210671 68 1 0 -0.425155 5.073628 3.245364 69 1 0 -0.602419 2.886672 2.116303 70 1 0 2.794097 5.742472 -2.437861 71 1 0 3.282102 4.414476 -4.473200 72 1 0 2.481532 2.086375 -4.671817 73 1 0 1.209065 1.020953 -2.838904 74 7 0 2.074999 -0.008544 -0.012914 75 6 0 2.889783 -0.642119 -0.968557 76 6 0 2.531344 -1.348796 -2.111717 77 6 0 3.550797 -1.856325 -2.908315 78 6 0 4.899205 -1.658511 -2.581989 79 6 0 5.251758 -0.936837 -1.449932 80 6 0 4.243076 -0.419566 -0.634589 81 6 0 4.257956 0.379005 0.570206 82 6 0 2.913090 0.616961 0.927396 83 6 0 2.582620 1.331028 2.074114 84 6 0 3.621439 1.829067 2.851500 85 6 0 4.961743 1.614916 2.502694 86 6 0 5.286587 0.886621 1.366547 87 1 0 6.322691 0.709722 1.102222 88 1 0 5.748512 2.016702 3.130015 89 1 0 3.385491 2.391560 3.747247 90 1 0 1.553892 1.491514 2.364329 91 1 0 6.294244 -0.771821 -1.203584 92 1 0 5.670470 -2.067373 -3.223826 93 1 0 3.293154 -2.413432 -3.801436 94 1 0 1.496016 -1.496730 -2.384987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532326 0.0437333 0.0332206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.8243195923 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.8062205435 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.73D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 -0.000021 -0.000255 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161098752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 5939. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 4635 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 8.29D-15 for 2841 2767. Error on total polarization charges = 0.09873 SCF Done: E(RB3LYP) = -2482.49740523 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090782 -0.000036457 -0.000000228 2 6 0.000069757 0.000072181 -0.000042321 3 6 0.000014530 -0.000029659 -0.000009876 4 6 0.000062175 0.000004581 -0.000020455 5 6 -0.000021962 0.000027852 0.000019397 6 6 0.000093975 -0.000052587 0.000018108 7 7 -0.000100424 -0.000071102 0.000124583 8 6 0.000071611 0.000003928 -0.000096093 9 6 0.000019371 -0.000019901 0.000006428 10 6 0.000003592 0.000006241 0.000007794 11 6 -0.000001043 -0.000003875 -0.000002396 12 6 -0.000013045 0.000006746 0.000015564 13 6 -0.000015840 -0.000002059 0.000001702 14 6 -0.000014808 0.000002016 0.000004967 15 6 0.000111696 -0.000026437 -0.000064921 16 6 0.000017678 -0.000010305 -0.000027866 17 6 0.000014143 0.000000263 0.000009720 18 6 -0.000009898 -0.000011914 0.000007786 19 6 -0.000030716 0.000004952 0.000000414 20 1 0.000004653 -0.000011257 0.000002160 21 1 0.000002360 -0.000008283 -0.000006057 22 1 -0.000005859 -0.000001266 -0.000003742 23 1 -0.000036122 0.000069539 -0.000047834 24 1 0.000003556 -0.000007406 -0.000002487 25 1 -0.000000362 -0.000004902 0.000008048 26 1 -0.000001049 0.000003929 0.000011072 27 1 0.000038378 0.000031543 0.000000369 28 6 -0.000052433 -0.000000426 0.000046176 29 7 0.000022209 -0.000026295 -0.000019316 30 7 -0.000137358 0.000009179 0.000018061 31 6 0.000026547 0.000046422 0.000005407 32 6 -0.000005838 0.000006950 -0.000003002 33 6 -0.000003130 0.000001912 -0.000000968 34 6 0.000001656 -0.000005480 -0.000002821 35 6 0.000005219 -0.000021544 -0.000004410 36 6 -0.000012799 0.000037429 -0.000002267 37 6 -0.000009698 -0.000040601 0.000001128 38 6 0.000027072 -0.000052252 -0.000002385 39 6 0.000002661 0.000008181 0.000017566 40 6 -0.000001929 0.000000727 0.000000308 41 6 0.000001670 0.000006620 0.000000604 42 6 0.000009032 0.000023414 0.000003602 43 1 0.000004903 0.000001388 -0.000002825 44 1 0.000004818 0.000000679 0.000005129 45 1 -0.000001458 0.000002241 0.000006978 46 1 -0.000012846 -0.000003907 0.000003279 47 1 0.000004634 0.000001678 0.000003537 48 1 0.000003722 0.000002350 -0.000005431 49 1 -0.000002765 -0.000001746 -0.000007669 50 1 -0.000005771 0.000002363 -0.000001575 51 6 -0.000034278 -0.000016509 -0.000001830 52 7 0.000029207 0.000030751 0.000002991 53 7 -0.000041866 0.000050995 -0.000013371 54 6 0.000042724 0.000007487 0.000054760 55 6 0.000001343 -0.000018271 -0.000032938 56 6 0.000007172 0.000006357 -0.000013171 57 6 -0.000013265 0.000013377 -0.000002571 58 6 -0.000008076 0.000006225 0.000001361 59 6 0.000014468 -0.000013886 0.000011255 60 6 0.000005293 0.000007829 -0.000006633 61 6 0.000000107 0.000001012 0.000044831 62 6 -0.000007947 -0.000001597 -0.000011929 63 6 0.000004349 -0.000011964 -0.000011712 64 6 -0.000005886 0.000000534 0.000002267 65 6 -0.000011417 -0.000004641 -0.000010002 66 1 -0.000000540 0.000006988 0.000000728 67 1 -0.000001527 0.000005238 -0.000006969 68 1 -0.000000313 -0.000000995 -0.000007964 69 1 0.000030303 -0.000022004 -0.000001063 70 1 -0.000000957 0.000010899 -0.000006923 71 1 -0.000002205 0.000005668 0.000004328 72 1 0.000003059 -0.000002253 0.000003967 73 1 0.000009953 0.000006764 0.000009316 74 7 -0.000057821 -0.000017955 0.000025000 75 6 0.000005374 -0.000038459 -0.000028709 76 6 -0.000005017 0.000007065 0.000000973 77 6 0.000013298 0.000003184 0.000013581 78 6 -0.000005291 -0.000003938 -0.000000838 79 6 -0.000001595 0.000000291 -0.000000911 80 6 0.000006977 0.000046716 0.000042826 81 6 -0.000001997 -0.000041299 -0.000037333 82 6 0.000014079 0.000012758 0.000002858 83 6 -0.000045910 0.000021349 -0.000002499 84 6 0.000022765 -0.000005463 -0.000006011 85 6 -0.000011087 -0.000003685 0.000006511 86 6 -0.000002706 0.000009475 -0.000005346 87 1 -0.000007881 -0.000008026 0.000007772 88 1 -0.000004973 0.000003269 -0.000002875 89 1 0.000001089 0.000000414 -0.000002581 90 1 0.000002339 -0.000010119 -0.000014718 91 1 -0.000006748 0.000005359 -0.000010274 92 1 -0.000002798 -0.000005744 0.000002945 93 1 0.000004407 -0.000000154 0.000002641 94 1 0.000010111 0.000021310 0.000025317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137358 RMS 0.000026448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178841 RMS 0.000025514 Search for a local minimum. Step number 57 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 DE= -3.30D-06 DEPred=-4.37D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.4142D-01 5.2413D-02 Trust test= 7.56D-01 RLast= 1.75D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00004 0.00263 0.00698 0.00811 0.01004 Eigenvalues --- 0.01138 0.01224 0.01388 0.01531 0.01565 Eigenvalues --- 0.01652 0.01690 0.01734 0.01750 0.01759 Eigenvalues --- 0.01771 0.01815 0.01833 0.01855 0.01883 Eigenvalues --- 0.01887 0.01906 0.01913 0.01922 0.01932 Eigenvalues --- 0.01935 0.01940 0.01962 0.01967 0.01971 Eigenvalues --- 0.01983 0.02012 0.02024 0.02037 0.02056 Eigenvalues --- 0.02086 0.02108 0.02120 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02128 0.02138 0.02147 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02164 0.02168 0.02174 Eigenvalues --- 0.02181 0.02190 0.02192 0.02193 0.02194 Eigenvalues --- 0.02196 0.02196 0.02198 0.02199 0.02202 Eigenvalues --- 0.02204 0.02206 0.02207 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02218 0.02235 0.02260 Eigenvalues --- 0.02319 0.02347 0.02386 0.02538 0.02677 Eigenvalues --- 0.02830 0.03419 0.04514 0.05009 0.05055 Eigenvalues --- 0.05263 0.06376 0.09011 0.11182 0.13705 Eigenvalues --- 0.14337 0.15607 0.15745 0.15826 0.15927 Eigenvalues --- 0.15962 0.15992 0.15994 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16005 0.16005 Eigenvalues --- 0.16010 0.16020 0.16037 0.16043 0.16089 Eigenvalues --- 0.16228 0.17352 0.21159 0.21535 0.21826 Eigenvalues --- 0.21979 0.21989 0.21998 0.22000 0.22001 Eigenvalues --- 0.22050 0.22197 0.22452 0.22582 0.22602 Eigenvalues --- 0.22609 0.22675 0.22708 0.22743 0.23245 Eigenvalues --- 0.23524 0.23824 0.24042 0.24277 0.24491 Eigenvalues --- 0.24519 0.24537 0.24614 0.24663 0.24777 Eigenvalues --- 0.24848 0.24931 0.24951 0.24955 0.24989 Eigenvalues --- 0.25012 0.25130 0.25141 0.25392 0.25622 Eigenvalues --- 0.26296 0.27397 0.28593 0.30070 0.32863 Eigenvalues --- 0.34795 0.35309 0.35564 0.35564 0.35572 Eigenvalues --- 0.35572 0.35580 0.35580 0.35581 0.35582 Eigenvalues --- 0.35583 0.35583 0.35584 0.35586 0.35588 Eigenvalues --- 0.35590 0.35591 0.35598 0.35604 0.35605 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35610 Eigenvalues --- 0.35687 0.35699 0.35738 0.35794 0.35816 Eigenvalues --- 0.35907 0.35963 0.36077 0.36340 0.36491 Eigenvalues --- 0.36652 0.36821 0.37493 0.37602 0.37881 Eigenvalues --- 0.39123 0.39894 0.40187 0.40554 0.40677 Eigenvalues --- 0.40890 0.40990 0.41179 0.41346 0.41975 Eigenvalues --- 0.42239 0.42603 0.42658 0.42781 0.42794 Eigenvalues --- 0.42857 0.42922 0.42952 0.43016 0.43138 Eigenvalues --- 0.43289 0.43492 0.43684 0.43774 0.43892 Eigenvalues --- 0.44142 0.44161 0.44260 0.44536 0.44620 Eigenvalues --- 0.44656 0.44695 0.44833 0.44955 0.45181 Eigenvalues --- 0.45514 0.45767 0.46003 0.46201 0.46234 Eigenvalues --- 0.46302 0.46310 0.46319 0.46364 0.46431 Eigenvalues --- 0.46684 0.46945 0.46988 0.46999 0.47023 Eigenvalues --- 0.47047 0.47101 0.47121 0.47298 0.47377 Eigenvalues --- 0.47398 0.47424 0.47466 0.47503 0.47576 Eigenvalues --- 0.47833 0.48673 0.50066 0.56567 1.28128 Eigenvalues --- 1.34654 Eigenvalue 1 is 3.99D-05 Eigenvector: D29 D30 D31 D32 D37 1 0.25405 0.25363 0.22728 0.22686 -0.20110 D3 D39 D20 D166 A97 1 0.19811 -0.19150 -0.18728 0.17283 -0.17074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.54911791D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.44629 3.00000 -0.59051 0.03680 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06316321 RMS(Int)= 0.00031161 Iteration 2 RMS(Cart)= 0.00097961 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66702 0.00018 0.00003 0.00708 0.00712 2.67414 R2 2.66718 0.00015 -0.00000 -0.00275 -0.00275 2.66443 R3 2.67122 0.00007 0.00003 0.00034 0.00036 2.67159 R4 2.66104 -0.00001 -0.00001 0.00048 0.00047 2.66151 R5 2.66531 0.00003 0.00004 0.00247 0.00251 2.66783 R6 2.64042 -0.00006 -0.00002 0.00154 0.00152 2.64194 R7 2.70275 0.00001 0.00001 0.00019 0.00020 2.70295 R8 2.64031 -0.00004 -0.00002 -0.00069 -0.00072 2.63958 R9 2.66708 -0.00010 0.00000 0.00174 0.00175 2.66883 R10 2.66052 -0.00007 0.00003 -0.00097 -0.00094 2.65958 R11 2.70267 0.00000 0.00001 -0.00038 -0.00037 2.70230 R12 2.66518 0.00003 0.00007 -0.00098 -0.00091 2.66427 R13 2.65957 -0.00007 -0.00001 0.00055 0.00055 2.66012 R14 2.65487 0.00008 0.00007 -0.00157 -0.00150 2.65337 R15 2.62958 0.00002 0.00002 -0.00027 -0.00024 2.62934 R16 2.66728 -0.00001 0.00000 0.00080 0.00080 2.66808 R17 2.62656 0.00000 0.00001 0.00008 0.00009 2.62665 R18 2.04519 0.00004 0.00003 -0.00037 -0.00034 2.04485 R19 2.64840 0.00002 0.00001 0.00007 0.00008 2.64847 R20 2.04781 0.00001 0.00001 0.00004 0.00005 2.04785 R21 2.62342 0.00002 0.00000 -0.00060 -0.00059 2.62283 R22 2.04739 0.00001 0.00001 0.00008 0.00009 2.04747 R23 2.63859 0.00001 0.00000 -0.00010 -0.00010 2.63849 R24 2.04802 0.00001 0.00001 0.00023 0.00024 2.04826 R25 2.73404 0.00002 -0.00002 -0.00120 -0.00122 2.73282 R26 2.66719 0.00004 0.00000 -0.00086 -0.00085 2.66634 R27 2.63838 0.00001 0.00001 0.00012 0.00013 2.63851 R28 2.62635 0.00010 0.00000 -0.00270 -0.00270 2.62365 R29 2.62688 0.00001 -0.00001 0.00037 0.00036 2.62724 R30 2.04315 0.00006 -0.00002 -0.00294 -0.00296 2.04019 R31 2.64833 0.00001 0.00001 -0.00038 -0.00036 2.64797 R32 2.04776 0.00001 0.00001 0.00023 0.00024 2.04800 R33 2.62423 -0.00001 -0.00002 0.00039 0.00037 2.62460 R34 2.04744 0.00001 0.00001 0.00009 0.00010 2.04754 R35 2.04800 0.00001 0.00001 0.00012 0.00013 2.04813 R36 2.17593 0.00004 0.00004 -0.00091 -0.00086 2.17507 R37 2.64794 0.00002 -0.00001 -0.00056 -0.00057 2.64737 R38 2.64795 0.00004 -0.00002 -0.00040 -0.00042 2.64752 R39 2.62862 0.00001 0.00001 -0.00053 -0.00052 2.62809 R40 2.66960 -0.00000 0.00001 0.00024 0.00025 2.66986 R41 2.62718 0.00001 0.00001 0.00010 0.00010 2.62728 R42 2.04602 0.00001 0.00001 -0.00004 -0.00004 2.04599 R43 2.64942 0.00001 0.00001 0.00004 0.00005 2.64947 R44 2.04784 0.00001 0.00001 0.00017 0.00018 2.04802 R45 2.62439 0.00001 0.00001 -0.00005 -0.00005 2.62434 R46 2.04740 0.00001 0.00001 0.00012 0.00012 2.04752 R47 2.63893 0.00001 0.00000 0.00004 0.00004 2.63898 R48 2.04811 0.00001 0.00001 0.00013 0.00014 2.04825 R49 2.73594 0.00002 -0.00001 -0.00045 -0.00046 2.73548 R50 2.66948 -0.00000 0.00002 0.00024 0.00026 2.66974 R51 2.63896 0.00001 -0.00000 0.00004 0.00004 2.63900 R52 2.62866 0.00002 -0.00000 0.00007 0.00007 2.62873 R53 2.62716 0.00001 0.00001 0.00010 0.00011 2.62727 R54 2.04605 0.00001 0.00001 -0.00012 -0.00011 2.04594 R55 2.64945 0.00001 0.00001 0.00000 0.00001 2.64946 R56 2.04785 0.00001 0.00001 0.00017 0.00017 2.04802 R57 2.62441 0.00001 0.00001 -0.00002 -0.00002 2.62439 R58 2.04740 0.00001 0.00001 0.00012 0.00012 2.04752 R59 2.04811 0.00001 0.00001 0.00016 0.00016 2.04827 R60 2.17593 0.00004 0.00005 -0.00091 -0.00086 2.17507 R61 2.65532 0.00001 0.00008 0.00031 0.00039 2.65572 R62 2.65976 -0.00004 0.00001 0.00234 0.00236 2.66212 R63 2.62645 -0.00002 -0.00001 -0.00106 -0.00107 2.62538 R64 2.66752 0.00002 -0.00001 0.00067 0.00066 2.66818 R65 2.62692 0.00001 0.00000 0.00024 0.00025 2.62716 R66 2.04280 -0.00000 -0.00003 -0.00310 -0.00313 2.03967 R67 2.64816 0.00002 0.00001 -0.00120 -0.00119 2.64698 R68 2.04777 0.00001 0.00001 0.00025 0.00026 2.04803 R69 2.62412 -0.00000 -0.00001 0.00018 0.00017 2.62429 R70 2.04744 0.00001 0.00001 0.00008 0.00009 2.04752 R71 2.63832 0.00001 0.00001 0.00008 0.00009 2.63841 R72 2.04802 0.00001 0.00001 0.00013 0.00014 2.04816 R73 2.73388 0.00002 -0.00001 -0.00197 -0.00198 2.73190 R74 2.66694 -0.00002 -0.00001 -0.00047 -0.00048 2.66646 R75 2.63858 0.00001 0.00001 -0.00003 -0.00002 2.63855 R76 2.62953 0.00001 0.00002 0.00027 0.00028 2.62982 R77 2.62664 -0.00000 0.00000 0.00054 0.00054 2.62718 R78 2.04531 0.00003 0.00001 -0.00032 -0.00031 2.04500 R79 2.64831 0.00002 0.00001 -0.00012 -0.00011 2.64821 R80 2.04779 0.00001 0.00001 0.00005 0.00006 2.04785 R81 2.62344 0.00001 -0.00000 -0.00036 -0.00037 2.62307 R82 2.04738 0.00001 0.00001 0.00010 0.00010 2.04748 R83 2.04802 0.00001 0.00001 0.00023 0.00024 2.04826 R84 2.65810 -0.00000 -0.00005 -0.00061 -0.00066 2.65745 R85 2.65763 0.00005 0.00005 0.00057 0.00062 2.65824 R86 2.62848 0.00001 -0.00000 0.00099 0.00098 2.62946 R87 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0.00004 0.00066 0.00069 0.01106 D186 -3.12036 0.00000 0.00003 0.00072 0.00074 -3.11962 D187 3.14045 -0.00000 0.00001 -0.00010 -0.00009 3.14036 D188 0.00972 -0.00000 0.00001 -0.00004 -0.00004 0.00969 D189 0.01187 0.00000 0.00002 -0.00067 -0.00066 0.01121 D190 -3.08970 0.00000 -0.00004 -0.00122 -0.00129 -3.09099 D191 -3.14057 0.00000 0.00002 -0.00072 -0.00070 -3.14127 D192 0.04104 0.00000 -0.00004 -0.00128 -0.00133 0.03971 D193 -0.00439 -0.00000 0.00003 0.00250 0.00251 -0.00188 D194 -3.13940 -0.00000 0.00003 0.00014 0.00018 -3.13922 D195 3.10077 -0.00000 0.00008 0.00303 0.00311 3.10388 D196 -0.03425 -0.00000 0.00009 0.00068 0.00079 -0.03346 D197 0.02482 0.00001 0.00019 -0.00355 -0.00335 0.02148 D198 -3.13482 0.00001 0.00021 -0.00080 -0.00056 -3.13538 D199 -3.12228 0.00001 0.00019 -0.00159 -0.00140 -3.12368 D200 0.00127 0.00001 0.00020 0.00116 0.00138 0.00265 D201 3.12930 -0.00000 -0.00009 0.00189 0.00178 3.13108 D202 -0.01035 -0.00000 -0.00002 0.00341 0.00336 -0.00699 D203 -0.00507 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D221 0.03941 0.00002 -0.00002 -0.00041 -0.00042 0.03899 D222 3.14042 -0.00000 -0.00001 -0.00364 -0.00364 3.13678 D223 -3.10042 0.00002 -0.00011 0.00068 0.00056 -3.09986 D224 0.00060 0.00000 -0.00011 -0.00256 -0.00267 -0.00207 D225 -3.14136 -0.00000 -0.00006 0.00129 0.00124 -3.14013 D226 0.03836 0.00001 -0.00009 -0.00247 -0.00255 0.03580 D227 -0.00154 -0.00001 0.00004 0.00017 0.00021 -0.00133 D228 -3.10501 -0.00000 0.00001 -0.00358 -0.00358 -3.10859 D229 3.11841 -0.00001 -0.00001 -0.00099 -0.00100 3.11741 D230 -0.01423 0.00000 -0.00003 -0.00255 -0.00258 -0.01680 D231 0.02182 0.00002 -0.00002 0.00261 0.00259 0.02441 D232 -3.11082 0.00003 -0.00003 0.00105 0.00102 -3.10980 D233 -3.12574 -0.00000 0.00001 0.00031 0.00033 -3.12541 D234 0.00055 0.00000 0.00013 0.00388 0.00402 0.00457 D235 -0.02077 -0.00002 0.00002 -0.00267 -0.00266 -0.02342 D236 3.10552 -0.00001 0.00014 0.00090 0.00103 3.10655 D237 -0.00774 -0.00000 -0.00001 -0.00106 -0.00107 -0.00880 D238 3.13735 -0.00000 0.00001 -0.00181 -0.00180 3.13555 D239 3.12501 -0.00001 0.00000 0.00048 0.00049 3.12549 D240 -0.01309 -0.00001 0.00002 -0.00027 -0.00024 -0.01333 D241 -0.00758 -0.00001 0.00003 -0.00042 -0.00038 -0.00796 D242 3.14139 -0.00000 -0.00003 -0.00352 -0.00355 3.13784 D243 3.13050 -0.00001 0.00001 0.00033 0.00035 3.13085 D244 -0.00371 -0.00000 -0.00005 -0.00277 -0.00282 -0.00653 D245 0.00886 0.00001 -0.00004 0.00040 0.00036 0.00922 D246 -3.12725 0.00001 -0.00004 0.00062 0.00058 -3.12667 D247 -3.14014 0.00000 0.00003 0.00351 0.00355 -3.13659 D248 0.00693 0.00000 0.00003 0.00373 0.00376 0.01070 D249 0.00494 0.00001 0.00001 0.00110 0.00111 0.00605 D250 -3.11660 0.00000 -0.00015 -0.00356 -0.00371 -3.12031 D251 3.14107 0.00001 0.00001 0.00088 0.00089 -3.14122 D252 0.01952 0.00000 -0.00014 -0.00378 -0.00392 0.01560 D253 -0.00148 -0.00001 -0.00011 -0.00372 -0.00384 -0.00531 D254 3.12432 0.00000 -0.00004 0.00389 0.00384 3.12816 D255 3.12190 -0.00000 0.00003 0.00050 0.00054 3.12244 D256 -0.03549 0.00001 0.00010 0.00812 0.00822 -0.02727 D257 0.00186 0.00001 0.00004 0.00220 0.00225 0.00411 D258 3.10905 0.00001 0.00007 0.00570 0.00577 3.11482 D259 -3.12645 0.00000 -0.00002 -0.00418 -0.00419 -3.13064 D260 -0.01926 -0.00000 0.00001 -0.00068 -0.00068 -0.01994 D261 -3.11997 -0.00001 -0.00005 -0.00807 -0.00811 -3.12808 D262 0.01687 -0.00001 -0.00009 -0.00802 -0.00810 0.00877 D263 0.00424 0.00000 0.00002 0.00031 0.00034 0.00458 D264 3.14107 0.00000 -0.00002 0.00036 0.00035 3.14142 D265 3.11990 -0.00001 0.00000 0.00476 0.00477 3.12467 D266 -0.01268 0.00000 -0.00009 0.00237 0.00229 -0.01040 D267 0.02059 0.00000 -0.00003 0.00059 0.00056 0.02115 D268 -3.11199 0.00001 -0.00012 -0.00180 -0.00192 -3.11391 D269 -0.00755 -0.00000 0.00002 -0.00018 -0.00016 -0.00770 D270 3.13760 -0.00000 -0.00001 -0.00195 -0.00197 3.13564 D271 3.12514 -0.00001 0.00010 0.00220 0.00230 3.12744 D272 -0.01290 -0.00001 0.00008 0.00042 0.00050 -0.01241 D273 -0.00700 -0.00000 0.00002 -0.00019 -0.00018 -0.00718 D274 3.14146 -0.00000 -0.00002 -0.00286 -0.00288 3.13857 D275 3.13102 -0.00000 0.00004 0.00159 0.00164 3.13266 D276 -0.00371 -0.00000 0.00001 -0.00107 -0.00107 -0.00478 D277 0.00855 0.00000 -0.00004 0.00011 0.00007 0.00862 D278 -3.12828 -0.00000 0.00000 0.00006 0.00007 -3.12821 D279 -3.13993 0.00000 0.00000 0.00279 0.00279 -3.13714 D280 0.00643 -0.00000 0.00004 0.00274 0.00278 0.00921 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.289957 0.001800 NO RMS Displacement 0.063340 0.001200 NO Predicted change in Energy=-3.691946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660314 0.015754 0.006841 2 6 0 -0.069933 1.210453 -0.197916 3 6 0 -1.477419 1.168320 -0.226797 4 6 0 -2.171942 -0.022474 0.006021 5 6 0 -1.444740 -1.188977 0.254052 6 6 0 -0.037595 -1.189266 0.227812 7 7 0 0.645377 -2.399226 0.467139 8 6 0 0.623926 -3.534599 -0.364735 9 6 0 0.038041 -3.706907 -1.614935 10 6 0 0.187771 -4.942781 -2.233153 11 6 0 0.910661 -5.979675 -1.627748 12 6 0 1.497907 -5.799005 -0.383209 13 6 0 1.354057 -4.568548 0.260795 14 6 0 1.813528 -4.056923 1.532982 15 6 0 1.349325 -2.728534 1.636547 16 6 0 1.547865 -1.971003 2.782986 17 6 0 2.265501 -2.549277 3.823885 18 6 0 2.762491 -3.855903 3.727883 19 6 0 2.533922 -4.617809 2.589357 20 1 0 2.899285 -5.636151 2.524802 21 1 0 3.317234 -4.278653 4.557064 22 1 0 2.436099 -1.977143 4.728366 23 1 0 1.151062 -0.970547 2.867963 24 1 0 2.057711 -6.600486 0.084844 25 1 0 1.010414 -6.930232 -2.138053 26 1 0 -0.263655 -5.103190 -3.205182 27 1 0 -0.516746 -2.912970 -2.097412 28 6 0 -2.154986 -2.379090 0.606283 29 7 0 -2.735602 -3.325430 0.909792 30 7 0 -3.583848 -0.049950 -0.011651 31 6 0 -4.423575 0.318675 1.047392 32 6 0 -4.088671 0.772093 2.318759 33 6 0 -5.131439 1.066237 3.189986 34 6 0 -6.470334 0.908360 2.805074 35 6 0 -6.794703 0.448807 1.535350 36 6 0 -5.765722 0.148432 0.640282 37 6 0 -5.736929 -0.344667 -0.720393 38 6 0 -4.378415 -0.455138 -1.092073 39 6 0 -3.990127 -0.894181 -2.353633 40 6 0 -4.995773 -1.234514 -3.251275 41 6 0 -6.349954 -1.136001 -2.901727 42 6 0 -6.727721 -0.690803 -1.641659 43 1 0 -7.775817 -0.612976 -1.376564 44 1 0 -7.108673 -1.408932 -3.625486 45 1 0 -4.724287 -1.581845 -4.241328 46 1 0 -2.946347 -0.968392 -2.631447 47 1 0 -7.830974 0.324235 1.243064 48 1 0 -7.259091 1.146048 3.508878 49 1 0 -4.901427 1.423659 4.186928 50 1 0 -3.056790 0.892320 2.623690 51 6 0 -2.220470 2.343343 -0.563062 52 7 0 -2.824890 3.277369 -0.858123 53 7 0 0.560308 2.454515 -0.417354 54 6 0 1.263078 2.857363 -1.565754 55 6 0 1.527033 2.151981 -2.733184 56 6 0 2.230166 2.803860 -3.739869 57 6 0 2.651421 4.131667 -3.593274 58 6 0 2.361952 4.839855 -2.434310 59 6 0 1.655961 4.204664 -1.410860 60 6 0 1.154064 4.650463 -0.130511 61 6 0 0.470578 3.560996 0.449928 62 6 0 -0.142828 3.663825 1.694845 63 6 0 -0.064879 4.884973 2.354773 64 6 0 0.612553 5.976162 1.794207 65 6 0 1.225548 5.865461 0.553754 66 1 0 1.749494 6.709076 0.119446 67 1 0 0.656079 6.913634 2.335670 68 1 0 -0.538673 4.990956 3.323609 69 1 0 -0.666184 2.829335 2.142965 70 1 0 2.669721 5.873630 -2.328017 71 1 0 3.197555 4.611244 -4.396844 72 1 0 2.451177 2.270570 -4.657101 73 1 0 1.198925 1.132183 -2.864909 74 7 0 2.073701 0.008483 -0.024019 75 6 0 2.858376 -0.620784 -1.006806 76 6 0 2.462810 -1.312918 -2.147249 77 6 0 3.456501 -1.818856 -2.976895 78 6 0 4.814465 -1.632428 -2.686098 79 6 0 5.202857 -0.923727 -1.557509 80 6 0 4.220986 -0.408218 -0.709249 81 6 0 4.273729 0.375315 0.504252 82 6 0 2.939881 0.619417 0.900778 83 6 0 2.647669 1.327575 2.060791 84 6 0 3.711818 1.814065 2.811212 85 6 0 5.040441 1.594241 2.423199 86 6 0 5.328284 0.871413 1.273900 87 1 0 6.355333 0.689736 0.978740 88 1 0 5.847304 1.989402 3.028924 89 1 0 3.504793 2.373513 3.715990 90 1 0 1.629666 1.494811 2.381055 91 1 0 6.252960 -0.767138 -1.339031 92 1 0 5.565278 -2.042406 -3.351176 93 1 0 3.170444 -2.366093 -3.867487 94 1 0 1.418854 -1.452121 -2.392711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531701 0.0436624 0.0332434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.2518802024 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.2337443675 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.83D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999955 -0.004380 -0.001207 -0.008321 Ang= -1.09 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160308300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3277 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-14 for 4605 4571. Error on total polarization charges = 0.09894 SCF Done: E(RB3LYP) = -2482.49705738 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217307 0.001836266 -0.000087691 2 6 -0.001253836 -0.001703780 0.001999299 3 6 -0.000022881 -0.001343220 -0.000873098 4 6 0.000573595 0.000267635 0.000145881 5 6 -0.000186675 -0.000089540 0.000152372 6 6 0.000471072 0.000792309 -0.000875419 7 7 0.000479313 -0.001848723 0.000985489 8 6 0.000239384 -0.000253746 -0.000395448 9 6 0.000437073 -0.000605227 -0.000229241 10 6 0.000017092 0.000077089 0.000125713 11 6 0.000070551 -0.000137557 0.000181829 12 6 0.000001784 0.000034940 -0.000136960 13 6 -0.000092751 0.000123512 0.000446308 14 6 -0.000130457 -0.000190241 -0.000013992 15 6 0.000498771 0.000045524 -0.000187337 16 6 -0.000312476 -0.000391043 -0.000829798 17 6 0.000231626 0.000294109 -0.000103466 18 6 0.000139866 -0.000151928 0.000109611 19 6 -0.000044024 0.000006215 -0.000077062 20 1 0.000041868 0.000023112 0.000002559 21 1 -0.000068092 0.000020655 0.000080389 22 1 -0.000079270 -0.000063611 0.000070936 23 1 0.000001196 0.001459034 -0.000091449 24 1 -0.000001991 0.000072578 0.000071248 25 1 0.000024086 0.000025825 0.000037490 26 1 0.000005290 -0.000000484 0.000002355 27 1 0.000222068 0.000048072 -0.000079898 28 6 -0.000720388 0.000403401 0.000852789 29 7 0.000466602 -0.000898531 -0.000405047 30 7 -0.000252375 0.000508168 -0.000286758 31 6 0.000117616 0.000266452 0.000131683 32 6 -0.000107224 0.000308277 -0.000151920 33 6 -0.000031174 0.000013751 -0.000051560 34 6 -0.000029563 -0.000007106 -0.000047773 35 6 0.000062373 0.000028947 0.000043856 36 6 -0.000053176 -0.000209312 -0.000222473 37 6 -0.000071748 0.000203611 0.000219924 38 6 -0.000064783 -0.000356052 0.000014171 39 6 0.000177630 0.000104328 0.000060948 40 6 -0.000053034 -0.000039733 0.000061489 41 6 0.000047652 0.000020472 0.000035149 42 6 0.000060843 -0.000067212 -0.000018688 43 1 -0.000050714 0.000024372 0.000014565 44 1 -0.000041970 0.000002461 -0.000013513 45 1 -0.000001594 0.000048072 -0.000035247 46 1 -0.000074216 -0.000043937 -0.000017701 47 1 -0.000041896 -0.000003332 -0.000000446 48 1 -0.000030924 -0.000009918 0.000017094 49 1 0.000015614 -0.000050221 0.000037268 50 1 0.000029161 0.000037346 -0.000100769 51 6 -0.000596745 -0.000940547 0.000007605 52 7 0.000622566 0.000781564 0.000178093 53 7 -0.000714560 0.000579008 -0.002787790 54 6 -0.000059637 -0.000722282 0.000182709 55 6 -0.000398938 -0.000119330 0.000433047 56 6 0.000078085 -0.000177094 0.000159185 57 6 0.000015750 0.000266300 -0.000234611 58 6 -0.000013226 -0.000030052 0.000141753 59 6 0.000028050 0.000031614 0.000233735 60 6 -0.000195157 -0.000042946 -0.000333974 61 6 -0.000230776 -0.000134164 -0.000189090 62 6 -0.000290270 -0.000233774 -0.000007612 63 6 -0.000027688 -0.000123009 -0.000062295 64 6 0.000042427 0.000068816 -0.000047492 65 6 0.000125289 -0.000031727 0.000057958 66 1 -0.000002063 -0.000079012 -0.000065050 67 1 0.000025424 -0.000042659 -0.000027424 68 1 0.000001022 -0.000014384 0.000022965 69 1 0.000047113 -0.000126650 -0.000073316 70 1 0.000013648 -0.000034719 -0.000025305 71 1 -0.000003066 0.000022743 -0.000065855 72 1 0.000017549 0.000065987 -0.000040373 73 1 0.000330936 -0.001288412 -0.000245854 74 7 0.000096648 0.001614613 0.000342058 75 6 0.000206843 0.000457620 0.000799092 76 6 0.000155812 0.000932101 0.000235102 77 6 0.000283854 0.000100454 -0.000026479 78 6 -0.000186945 -0.000110627 -0.000130565 79 6 -0.000377346 -0.000021406 0.000126997 80 6 -0.000149420 -0.000415104 -0.000406455 81 6 0.000031899 0.000492844 0.000087116 82 6 -0.000361124 -0.000290979 0.000978229 83 6 0.000067535 0.000357467 0.000010031 84 6 -0.000009791 0.000071672 0.000085838 85 6 0.000073994 0.000137984 -0.000146430 86 6 0.000311240 -0.000261088 0.000129042 87 1 0.000097021 0.000051928 0.000051677 88 1 0.000046259 -0.000086783 -0.000074027 89 1 -0.000000402 -0.000046625 -0.000030178 90 1 0.000927309 0.000415671 0.000260833 91 1 0.000063616 -0.000043005 -0.000022775 92 1 0.000031258 0.000138891 0.000063974 93 1 -0.000038522 0.000000317 0.000002450 94 1 -0.000483055 0.000196706 -0.000114199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787790 RMS 0.000432284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007507173 RMS 0.000732384 Search for a local minimum. Step number 58 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 DE= 3.48D-04 DEPred=-3.69D-06 R=-9.42D+01 Trust test=-9.42D+01 RLast= 1.09D-01 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00009 0.00267 0.00660 0.00890 0.01124 Eigenvalues --- 0.01137 0.01306 0.01368 0.01484 0.01575 Eigenvalues --- 0.01636 0.01692 0.01744 0.01761 0.01771 Eigenvalues --- 0.01805 0.01819 0.01863 0.01881 0.01884 Eigenvalues --- 0.01901 0.01911 0.01917 0.01925 0.01934 Eigenvalues --- 0.01941 0.01955 0.01958 0.01965 0.01985 Eigenvalues --- 0.02006 0.02015 0.02032 0.02053 0.02084 Eigenvalues --- 0.02100 0.02117 0.02122 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02138 0.02141 0.02147 Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02160 0.02162 Eigenvalues --- 0.02162 0.02163 0.02166 0.02173 0.02175 Eigenvalues --- 0.02176 0.02192 0.02193 0.02194 0.02194 Eigenvalues --- 0.02195 0.02197 0.02197 0.02201 0.02203 Eigenvalues --- 0.02205 0.02206 0.02207 0.02209 0.02213 Eigenvalues --- 0.02215 0.02217 0.02221 0.02231 0.02262 Eigenvalues --- 0.02331 0.02367 0.02478 0.02513 0.02581 Eigenvalues --- 0.03005 0.03284 0.04998 0.05036 0.05199 Eigenvalues --- 0.06377 0.06712 0.08898 0.13108 0.14088 Eigenvalues --- 0.15136 0.15626 0.15801 0.15832 0.15905 Eigenvalues --- 0.15958 0.15981 0.15994 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16013 0.16016 0.16039 0.16046 0.16106 Eigenvalues --- 0.16307 0.19917 0.20849 0.21394 0.21695 Eigenvalues --- 0.21965 0.21996 0.22000 0.22001 0.22008 Eigenvalues --- 0.22068 0.22122 0.22406 0.22589 0.22599 Eigenvalues --- 0.22610 0.22655 0.22682 0.22798 0.22822 Eigenvalues --- 0.23488 0.23932 0.24082 0.24458 0.24510 Eigenvalues --- 0.24531 0.24577 0.24600 0.24734 0.24791 Eigenvalues --- 0.24937 0.24954 0.24965 0.24990 0.25007 Eigenvalues --- 0.25036 0.25153 0.25256 0.25514 0.25932 Eigenvalues --- 0.26305 0.27960 0.28447 0.32315 0.34712 Eigenvalues --- 0.35023 0.35560 0.35564 0.35571 0.35572 Eigenvalues --- 0.35573 0.35580 0.35581 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35586 0.35586 0.35590 Eigenvalues --- 0.35591 0.35597 0.35604 0.35605 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35681 Eigenvalues --- 0.35698 0.35737 0.35773 0.35789 0.35868 Eigenvalues --- 0.35937 0.36048 0.36338 0.36490 0.36498 Eigenvalues --- 0.36627 0.37091 0.37628 0.37920 0.38705 Eigenvalues --- 0.39233 0.40054 0.40314 0.40646 0.40724 Eigenvalues --- 0.40883 0.40937 0.41056 0.41880 0.42140 Eigenvalues --- 0.42342 0.42667 0.42745 0.42795 0.42840 Eigenvalues --- 0.42890 0.42932 0.42955 0.43058 0.43248 Eigenvalues --- 0.43486 0.43690 0.43768 0.43877 0.44005 Eigenvalues --- 0.44103 0.44182 0.44563 0.44593 0.44626 Eigenvalues --- 0.44659 0.44666 0.44914 0.44955 0.45164 Eigenvalues --- 0.45319 0.45864 0.46116 0.46213 0.46272 Eigenvalues --- 0.46305 0.46328 0.46356 0.46400 0.46656 Eigenvalues --- 0.46838 0.46932 0.46991 0.47003 0.47036 Eigenvalues --- 0.47045 0.47065 0.47140 0.47293 0.47376 Eigenvalues --- 0.47412 0.47432 0.47460 0.47491 0.47822 Eigenvalues --- 0.47912 0.49696 0.51606 0.59278 1.23287 Eigenvalues --- 1.34648 Eigenvalue 1 is 8.93D-05 Eigenvector: D31 D29 D32 D30 D20 1 0.28497 0.27944 0.27853 0.27300 0.25477 D18 D39 D166 D37 D161 1 0.22391 0.21650 -0.19871 0.19792 0.19536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.26800521D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 95 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26278 0.36065 0.00000 0.00000 0.00000 En-DIIS coefs: 0.03173 0.00304 0.00000 0.00000 0.34180 Iteration 1 RMS(Cart)= 0.05997963 RMS(Int)= 0.00027482 Iteration 2 RMS(Cart)= 0.00086977 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67414 -0.00543 -0.00524 -0.00195 -0.00719 2.66695 R2 2.66443 0.00223 0.00221 0.00020 0.00241 2.66684 R3 2.67159 -0.00082 -0.00021 0.00012 -0.00008 2.67151 R4 2.66151 -0.00042 -0.00048 -0.00049 -0.00097 2.66054 R5 2.66783 -0.00185 -0.00192 -0.00013 -0.00204 2.66578 R6 2.64194 -0.00105 -0.00114 0.00003 -0.00111 2.64083 R7 2.70295 -0.00007 -0.00019 0.00018 -0.00001 2.70294 R8 2.63958 0.00030 0.00053 0.00054 0.00107 2.64066 R9 2.66883 -0.00040 -0.00114 -0.00185 -0.00299 2.66584 R10 2.65958 0.00015 0.00058 -0.00011 0.00047 2.66005 R11 2.70230 0.00016 0.00024 0.00029 0.00052 2.70282 R12 2.66427 0.00043 0.00052 0.00072 0.00124 2.66550 R13 2.66012 0.00008 -0.00039 -0.00087 -0.00127 2.65885 R14 2.65337 0.00008 0.00113 -0.00015 0.00098 2.65435 R15 2.62934 0.00016 0.00009 0.00007 0.00016 2.62949 R16 2.66808 -0.00016 -0.00064 -0.00013 -0.00077 2.66731 R17 2.62665 -0.00006 -0.00009 -0.00011 -0.00020 2.62644 R18 2.04485 0.00010 0.00020 0.00011 0.00031 2.04516 R19 2.64847 -0.00002 -0.00009 0.00012 0.00003 2.64851 R20 2.04785 -0.00000 -0.00005 -0.00003 -0.00008 2.04778 R21 2.62283 0.00025 0.00044 0.00015 0.00059 2.62341 R22 2.04747 -0.00001 -0.00008 -0.00003 -0.00011 2.04736 R23 2.63849 0.00009 0.00004 0.00010 0.00015 2.63864 R24 2.04826 -0.00008 -0.00020 -0.00010 -0.00030 2.04796 R25 2.73282 0.00055 0.00089 0.00051 0.00140 2.73422 R26 2.66634 0.00017 0.00063 0.00024 0.00087 2.66721 R27 2.63851 -0.00005 -0.00013 0.00001 -0.00013 2.63839 R28 2.62365 0.00125 0.00199 0.00079 0.00278 2.62643 R29 2.62724 -0.00017 -0.00025 -0.00010 -0.00035 2.62690 R30 2.04019 0.00137 0.00214 0.00104 0.00318 2.04337 R31 2.64797 0.00027 0.00021 0.00022 0.00043 2.64840 R32 2.04800 -0.00007 -0.00020 -0.00006 -0.00026 2.04774 R33 2.62460 0.00007 -0.00026 -0.00008 -0.00034 2.62427 R34 2.04754 -0.00003 -0.00009 -0.00004 -0.00014 2.04740 R35 2.04813 -0.00004 -0.00012 -0.00006 -0.00019 2.04795 R36 2.17507 0.00108 0.00055 -0.00012 0.00043 2.17550 R37 2.64737 0.00016 0.00033 0.00099 0.00133 2.64870 R38 2.64752 0.00004 0.00024 0.00093 0.00117 2.64869 R39 2.62809 0.00034 0.00037 0.00008 0.00044 2.62854 R40 2.66986 0.00003 -0.00017 -0.00048 -0.00065 2.66921 R41 2.62728 -0.00003 -0.00008 -0.00008 -0.00016 2.62711 R42 2.04599 0.00000 0.00002 -0.00004 -0.00002 2.04597 R43 2.64947 -0.00001 -0.00006 -0.00002 -0.00008 2.64939 R44 2.04802 -0.00006 -0.00015 -0.00009 -0.00024 2.04778 R45 2.62434 0.00004 0.00002 0.00000 0.00003 2.62437 R46 2.04752 -0.00004 -0.00011 -0.00005 -0.00016 2.04736 R47 2.63898 -0.00002 -0.00005 -0.00005 -0.00010 2.63887 R48 2.04825 -0.00004 -0.00012 -0.00008 -0.00020 2.04805 R49 2.73548 0.00022 0.00034 0.00026 0.00060 2.73608 R50 2.66974 -0.00012 -0.00021 -0.00045 -0.00066 2.66908 R51 2.63900 0.00007 -0.00003 -0.00005 -0.00008 2.63892 R52 2.62873 0.00001 -0.00007 -0.00003 -0.00009 2.62864 R53 2.62727 -0.00006 -0.00010 -0.00008 -0.00018 2.62709 R54 2.04594 0.00007 0.00006 0.00001 0.00007 2.04602 R55 2.64946 0.00000 -0.00002 -0.00002 -0.00005 2.64941 R56 2.04802 -0.00004 -0.00015 -0.00008 -0.00023 2.04779 R57 2.62439 0.00006 0.00000 -0.00000 0.00000 2.62439 R58 2.04752 -0.00004 -0.00011 -0.00005 -0.00016 2.04736 R59 2.04827 -0.00005 -0.00014 -0.00009 -0.00023 2.04805 R60 2.17507 0.00100 0.00054 -0.00011 0.00043 2.17550 R61 2.65572 -0.00082 -0.00032 -0.00102 -0.00134 2.65437 R62 2.66212 -0.00094 -0.00183 -0.00118 -0.00301 2.65911 R63 2.62538 0.00058 0.00090 -0.00001 0.00089 2.62627 R64 2.66818 -0.00010 -0.00044 -0.00022 -0.00066 2.66752 R65 2.62716 0.00008 -0.00020 -0.00001 -0.00021 2.62696 R66 2.03967 0.00130 0.00238 0.00089 0.00327 2.04295 R67 2.64698 0.00055 0.00083 0.00044 0.00127 2.64825 R68 2.04803 -0.00007 -0.00022 -0.00007 -0.00028 2.04775 R69 2.62429 0.00009 -0.00012 0.00009 -0.00003 2.62425 R70 2.04752 -0.00004 -0.00008 -0.00004 -0.00013 2.04740 R71 2.63841 -0.00012 -0.00009 -0.00002 -0.00010 2.63831 R72 2.04816 -0.00004 -0.00013 -0.00006 -0.00019 2.04797 R73 2.73190 0.00091 0.00146 0.00080 0.00227 2.73417 R74 2.66646 -0.00007 0.00039 0.00012 0.00051 2.66696 R75 2.63855 -0.00001 -0.00001 0.00009 0.00008 2.63863 R76 2.62982 -0.00022 -0.00027 -0.00011 -0.00038 2.62943 R77 2.62718 -0.00014 -0.00040 -0.00021 -0.00061 2.62657 R78 2.04500 0.00015 0.00019 0.00009 0.00028 2.04528 R79 2.64821 0.00010 0.00004 0.00019 0.00023 2.64843 R80 2.04785 -0.00002 -0.00006 -0.00003 -0.00009 2.04776 R81 2.62307 0.00024 0.00028 0.00012 0.00040 2.62347 R82 2.04748 -0.00003 -0.00010 -0.00003 -0.00012 2.04736 R83 2.04826 -0.00008 -0.00020 -0.00010 -0.00030 2.04796 R84 2.65745 0.00002 0.00068 -0.00035 0.00033 2.65778 R85 2.65824 -0.00156 -0.00048 -0.00033 -0.00080 2.65744 R86 2.62946 -0.00067 -0.00070 -0.00031 -0.00101 2.62844 R87 2.66607 0.00066 0.00100 0.00023 0.00123 2.66730 R88 2.62645 -0.00001 -0.00015 -0.00012 -0.00027 2.62618 R89 2.04359 -0.00052 -0.00071 -0.00013 -0.00084 2.04275 R90 2.64790 0.00029 0.00014 0.00025 0.00038 2.64828 R91 2.04793 -0.00001 -0.00003 -0.00002 -0.00005 2.04788 R92 2.62313 -0.00004 -0.00014 0.00002 -0.00011 2.62301 R93 2.04766 -0.00004 -0.00012 -0.00006 -0.00018 2.04748 R94 2.63843 0.00015 0.00021 0.00009 0.00030 2.63873 R95 2.04839 -0.00006 -0.00021 -0.00010 -0.00031 2.04808 R96 2.73148 0.00021 0.00003 0.00014 0.00017 2.73166 R97 2.66978 -0.00086 -0.00154 -0.00048 -0.00202 2.66777 R98 2.63924 -0.00028 -0.00031 -0.00007 -0.00038 2.63885 R99 2.62700 0.00015 0.00071 0.00018 0.00088 2.62788 R100 2.62680 -0.00016 -0.00034 -0.00026 -0.00060 2.62619 R101 2.04131 0.00087 0.00083 0.00035 0.00117 2.04249 R102 2.64839 0.00007 -0.00015 0.00013 -0.00002 2.64838 R103 2.04795 0.00000 -0.00003 -0.00002 -0.00005 2.04790 R104 2.62272 0.00046 0.00026 0.00007 0.00033 2.62305 R105 2.04761 -0.00002 -0.00009 -0.00004 -0.00014 2.04748 R106 2.04838 -0.00009 -0.00022 -0.00010 -0.00031 2.04806 A1 2.08149 -0.00027 -0.00124 -0.00120 -0.00245 2.07904 A2 2.11425 -0.00723 -0.00874 -0.00215 -0.01089 2.10336 A3 2.08735 0.00751 0.01005 0.00337 0.01342 2.10077 A4 2.08681 0.00155 0.00257 0.00134 0.00391 2.09071 A5 2.13659 -0.00502 -0.00782 -0.00225 -0.01006 2.12653 A6 2.05930 0.00348 0.00535 0.00088 0.00623 2.06553 A7 2.11591 0.00003 0.00037 0.00066 0.00103 2.11694 A8 2.09370 0.00022 -0.00025 -0.00147 -0.00173 2.09197 A9 2.07235 -0.00025 -0.00033 0.00061 0.00027 2.07262 A10 2.07402 -0.00067 -0.00167 -0.00184 -0.00350 2.07052 A11 2.10730 -0.00063 -0.00087 0.00012 -0.00075 2.10655 A12 2.10186 0.00130 0.00254 0.00172 0.00425 2.10612 A13 2.11459 0.00005 0.00096 0.00086 0.00181 2.11640 A14 2.07167 0.00064 0.00023 0.00108 0.00130 2.07297 A15 2.09556 -0.00069 -0.00132 -0.00202 -0.00334 2.09223 A16 2.09168 -0.00069 -0.00049 0.00041 -0.00009 2.09159 A17 2.11799 0.00332 0.00459 0.00144 0.00603 2.12402 A18 2.07299 -0.00264 -0.00411 -0.00189 -0.00600 2.06699 A19 2.19506 0.00117 0.00139 0.00127 0.00266 2.19772 A20 2.19632 -0.00172 -0.00307 -0.00197 -0.00503 2.19128 A21 1.88668 0.00051 0.00095 0.00071 0.00166 1.88834 A22 2.26178 0.00024 -0.00003 -0.00021 -0.00024 2.26154 A23 1.89753 -0.00023 -0.00008 -0.00011 -0.00020 1.89734 A24 2.12369 -0.00001 0.00013 0.00036 0.00048 2.12417 A25 2.05374 0.00016 0.00039 -0.00001 0.00038 2.05413 A26 2.12429 -0.00013 -0.00044 -0.00047 -0.00091 2.12337 A27 2.10515 -0.00003 0.00004 0.00048 0.00053 2.10568 A28 2.11912 -0.00010 -0.00038 -0.00020 -0.00058 2.11854 A29 2.07795 0.00005 0.00016 0.00016 0.00032 2.07826 A30 2.08611 0.00004 0.00023 0.00004 0.00027 2.08638 A31 2.10513 -0.00006 -0.00013 0.00012 -0.00001 2.10511 A32 2.08646 -0.00001 -0.00011 -0.00017 -0.00028 2.08618 A33 2.09160 0.00007 0.00024 0.00005 0.00029 2.09189 A34 2.07683 0.00011 0.00035 0.00008 0.00043 2.07726 A35 2.10538 -0.00006 -0.00033 -0.00013 -0.00045 2.10492 A36 2.10097 -0.00005 -0.00002 0.00004 0.00002 2.10100 A37 2.08782 -0.00010 -0.00035 -0.00035 -0.00069 2.08713 A38 1.87022 0.00003 -0.00006 -0.00012 -0.00019 1.87003 A39 2.32514 0.00008 0.00040 0.00046 0.00086 2.32600 A40 1.86829 0.00012 0.00053 0.00002 0.00055 1.86883 A41 2.32868 0.00016 -0.00035 -0.00000 -0.00035 2.32832 A42 2.08566 -0.00028 -0.00017 -0.00005 -0.00022 2.08544 A43 1.90140 -0.00043 -0.00141 -0.00056 -0.00197 1.89943 A44 2.25421 0.00013 0.00136 0.00037 0.00173 2.25594 A45 2.12616 0.00032 0.00020 0.00031 0.00051 2.12667 A46 2.05454 -0.00038 -0.00063 -0.00050 -0.00114 2.05340 A47 2.11537 0.00041 0.00218 0.00089 0.00306 2.11842 A48 2.11324 -0.00003 -0.00151 -0.00036 -0.00188 2.11136 A49 2.11722 -0.00005 0.00014 0.00022 0.00036 2.11758 A50 2.07890 0.00008 0.00023 0.00014 0.00038 2.07927 A51 2.08704 -0.00003 -0.00036 -0.00035 -0.00072 2.08633 A52 2.10520 0.00033 0.00057 0.00024 0.00081 2.10600 A53 2.08631 -0.00015 -0.00016 -0.00019 -0.00035 2.08596 A54 2.09157 -0.00018 -0.00038 -0.00003 -0.00041 2.09116 A55 2.07687 0.00007 0.00000 -0.00011 -0.00011 2.07677 A56 2.10169 -0.00004 0.00002 -0.00005 -0.00003 2.10167 A57 2.10456 -0.00003 -0.00002 0.00015 0.00014 2.10470 A58 2.19527 0.00027 -0.00033 -0.00020 -0.00053 2.19474 A59 2.19231 -0.00041 0.00013 0.00061 0.00074 2.19304 A60 1.89561 0.00015 0.00020 -0.00041 -0.00020 1.89540 A61 2.25560 0.00018 0.00021 0.00009 0.00029 2.25589 A62 1.89640 -0.00019 -0.00027 0.00001 -0.00026 1.89614 A63 2.13113 0.00000 0.00004 -0.00015 -0.00012 2.13102 A64 2.05017 -0.00007 -0.00013 0.00007 -0.00005 2.05012 A65 2.12138 0.00015 0.00026 -0.00027 -0.00001 2.12137 A66 2.11163 -0.00008 -0.00014 0.00020 0.00006 2.11169 A67 2.11810 0.00002 0.00003 -0.00006 -0.00003 2.11807 A68 2.07949 -0.00000 -0.00000 0.00001 0.00001 2.07950 A69 2.08559 -0.00001 -0.00002 0.00004 0.00002 2.08561 A70 2.10752 0.00006 0.00008 0.00000 0.00008 2.10760 A71 2.08536 -0.00003 -0.00006 -0.00010 -0.00016 2.08520 A72 2.09031 -0.00003 -0.00002 0.00010 0.00007 2.09038 A73 2.07726 0.00001 -0.00005 -0.00015 -0.00020 2.07706 A74 2.10354 0.00001 0.00011 0.00023 0.00034 2.10388 A75 2.10239 -0.00003 -0.00006 -0.00008 -0.00014 2.10225 A76 2.08216 -0.00002 0.00003 0.00027 0.00030 2.08246 A77 1.86817 0.00008 0.00017 0.00020 0.00037 1.86854 A78 2.33284 -0.00006 -0.00019 -0.00048 -0.00067 2.33217 A79 1.86822 -0.00001 0.00005 0.00017 0.00022 1.86844 A80 2.33287 0.00005 -0.00007 -0.00047 -0.00055 2.33232 A81 2.08208 -0.00005 0.00003 0.00029 0.00032 2.08241 A82 1.89638 -0.00003 -0.00015 0.00003 -0.00012 1.89626 A83 2.25539 0.00001 0.00019 0.00014 0.00031 2.25570 A84 2.13138 0.00003 -0.00006 -0.00022 -0.00028 2.13110 A85 2.04980 0.00006 0.00014 0.00015 0.00029 2.05010 A86 2.12169 -0.00005 -0.00007 -0.00032 -0.00039 2.12130 A87 2.11169 -0.00001 -0.00007 0.00017 0.00010 2.11179 A88 2.11820 -0.00005 -0.00010 -0.00007 -0.00017 2.11803 A89 2.07953 0.00001 -0.00003 0.00002 -0.00001 2.07953 A90 2.08545 0.00004 0.00013 0.00005 0.00018 2.08562 A91 2.10769 -0.00001 -0.00001 -0.00004 -0.00005 2.10764 A92 2.08531 -0.00002 -0.00006 -0.00009 -0.00015 2.08516 A93 2.09019 0.00003 0.00007 0.00013 0.00020 2.09039 A94 2.07719 0.00002 0.00000 -0.00013 -0.00013 2.07706 A95 2.10239 -0.00001 -0.00003 -0.00008 -0.00011 2.10228 A96 2.10361 -0.00001 0.00003 0.00021 0.00024 2.10385 A97 2.21788 -0.00275 -0.01504 -0.00518 -0.02021 2.19767 A98 2.17489 0.00160 0.01238 0.00427 0.01665 2.19154 A99 1.88576 0.00119 0.00158 0.00086 0.00244 1.88821 A100 2.26028 -0.00037 -0.00227 -0.00128 -0.00354 2.25673 A101 1.89973 -0.00051 -0.00044 -0.00006 -0.00049 1.89924 A102 2.12210 0.00088 0.00267 0.00129 0.00396 2.12607 A103 2.05612 -0.00067 -0.00151 -0.00081 -0.00232 2.05380 A104 2.12294 0.00002 -0.00302 -0.00131 -0.00433 2.11861 A105 2.10412 0.00065 0.00453 0.00212 0.00665 2.11078 A106 2.11860 -0.00011 -0.00081 -0.00015 -0.00097 2.11763 A107 2.07745 0.00008 0.00126 0.00035 0.00161 2.07905 A108 2.08713 0.00003 -0.00044 -0.00020 -0.00064 2.08650 A109 2.10374 0.00036 0.00153 0.00053 0.00206 2.10580 A110 2.08696 -0.00013 -0.00054 -0.00034 -0.00088 2.08608 A111 2.09242 -0.00023 -0.00098 -0.00019 -0.00118 2.09125 A112 2.07734 -0.00004 -0.00025 -0.00025 -0.00051 2.07683 A113 2.10489 0.00005 -0.00032 0.00020 -0.00013 2.10476 A114 2.10091 -0.00000 0.00057 0.00006 0.00063 2.10154 A115 2.08795 -0.00041 -0.00162 -0.00058 -0.00221 2.08574 A116 1.87005 -0.00010 -0.00056 -0.00037 -0.00094 1.86911 A117 2.32467 0.00051 0.00217 0.00092 0.00309 2.32776 A118 1.86962 -0.00007 0.00028 -0.00010 0.00018 1.86979 A119 2.32484 0.00046 0.00074 0.00071 0.00145 2.32629 A120 2.08872 -0.00039 -0.00103 -0.00061 -0.00164 2.08708 A121 1.89900 -0.00050 -0.00095 -0.00035 -0.00130 1.89770 A122 2.26120 -0.00006 0.00010 -0.00034 -0.00024 2.26096 A123 2.12286 0.00056 0.00081 0.00071 0.00152 2.12438 A124 2.05424 -0.00020 -0.00001 -0.00021 -0.00022 2.05402 A125 2.12542 0.00009 -0.00107 -0.00058 -0.00165 2.12377 A126 2.10352 0.00011 0.00108 0.00079 0.00187 2.10539 A127 2.11902 -0.00007 -0.00033 -0.00021 -0.00054 2.11848 A128 2.07804 0.00002 0.00011 0.00021 0.00032 2.07836 A129 2.08612 0.00005 0.00022 -0.00000 0.00022 2.08634 A130 2.10465 0.00008 0.00022 0.00028 0.00050 2.10515 A131 2.08661 -0.00009 -0.00024 -0.00025 -0.00048 2.08613 A132 2.09193 0.00001 0.00002 -0.00004 -0.00002 2.09191 A133 2.07686 0.00001 0.00034 0.00003 0.00037 2.07724 A134 2.10094 -0.00000 0.00002 0.00008 0.00010 2.10104 A135 2.10538 -0.00001 -0.00036 -0.00011 -0.00047 2.10491 A136 2.18389 0.00363 0.00910 0.00201 0.01110 2.19500 A137 2.21308 -0.00383 -0.00832 -0.00214 -0.01046 2.20262 A138 1.88621 0.00020 -0.00077 0.00013 -0.00065 1.88557 A139 2.26108 0.00046 0.00121 0.00029 0.00150 2.26258 A140 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D232 -3.10980 0.00017 -0.00054 0.00012 -0.00042 -3.11021 D233 -3.12541 -0.00020 -0.00019 -0.00035 -0.00054 -3.12594 D234 0.00457 -0.00046 -0.00325 -0.00047 -0.00372 0.00084 D235 -0.02342 -0.00028 0.00191 0.00048 0.00239 -0.02103 D236 3.10655 -0.00054 -0.00115 0.00036 -0.00079 3.10576 D237 -0.00880 -0.00003 0.00073 0.00021 0.00094 -0.00786 D238 3.13555 -0.00003 0.00145 0.00025 0.00170 3.13725 D239 3.12549 0.00002 -0.00055 -0.00033 -0.00088 3.12461 D240 -0.01333 0.00001 0.00017 -0.00029 -0.00012 -0.01346 D241 -0.00796 -0.00011 0.00029 -0.00007 0.00022 -0.00774 D242 3.13784 0.00007 0.00276 0.00040 0.00316 3.14100 D243 3.13085 -0.00010 -0.00043 -0.00011 -0.00054 3.13031 D244 -0.00653 0.00008 0.00204 0.00035 0.00239 -0.00414 D245 0.00922 0.00005 -0.00025 0.00012 -0.00013 0.00910 D246 -3.12667 0.00020 -0.00022 -0.00059 -0.00080 -3.12747 D247 -3.13659 -0.00013 -0.00273 -0.00034 -0.00307 -3.13966 D248 0.01070 0.00002 -0.00270 -0.00105 -0.00375 0.00695 D249 0.00605 0.00014 -0.00082 -0.00033 -0.00114 0.00491 D250 -3.12031 0.00048 0.00318 -0.00016 0.00302 -3.11729 D251 -3.14122 -0.00002 -0.00085 0.00038 -0.00047 3.14149 D252 0.01560 0.00033 0.00315 0.00054 0.00370 0.01930 D253 -0.00531 0.00004 0.00286 0.00047 0.00333 -0.00198 D254 3.12816 0.00019 -0.00285 -0.00028 -0.00313 3.12504 D255 3.12244 -0.00028 -0.00078 0.00033 -0.00045 3.12199 D256 -0.02727 -0.00012 -0.00648 -0.00042 -0.00690 -0.03418 D257 0.00411 0.00040 -0.00141 -0.00030 -0.00171 0.00240 D258 3.11482 0.00043 -0.00407 -0.00007 -0.00414 3.11068 D259 -3.13064 0.00026 0.00338 0.00033 0.00370 -3.12694 D260 -0.01994 0.00029 0.00071 0.00056 0.00128 -0.01866 D261 -3.12808 -0.00027 0.00593 0.00045 0.00637 -3.12170 D262 0.00877 -0.00018 0.00590 0.00103 0.00694 0.01571 D263 0.00458 -0.00010 -0.00035 -0.00038 -0.00073 0.00385 D264 3.14142 -0.00001 -0.00038 0.00021 -0.00017 3.14126 D265 3.12467 -0.00017 -0.00375 -0.00010 -0.00385 3.12082 D266 -0.01040 -0.00025 -0.00179 0.00061 -0.00119 -0.01158 D267 0.02115 -0.00026 -0.00057 -0.00040 -0.00097 0.02018 D268 -3.11391 -0.00034 0.00139 0.00031 0.00169 -3.11222 D269 -0.00770 0.00006 0.00011 0.00007 0.00018 -0.00752 D270 3.13564 0.00008 0.00165 0.00020 0.00186 3.13749 D271 3.12744 0.00013 -0.00184 -0.00063 -0.00246 3.12497 D272 -0.01241 0.00016 -0.00029 -0.00050 -0.00079 -0.01320 D273 -0.00718 0.00014 0.00025 0.00010 0.00035 -0.00683 D274 3.13857 0.00005 0.00226 0.00030 0.00256 3.14113 D275 3.13266 0.00012 -0.00130 -0.00003 -0.00133 3.13132 D276 -0.00478 0.00002 0.00071 0.00017 0.00088 -0.00390 D277 0.00862 -0.00012 -0.00011 0.00006 -0.00006 0.00857 D278 -3.12821 -0.00021 -0.00009 -0.00053 -0.00062 -3.12883 D279 -3.13714 -0.00002 -0.00213 -0.00015 -0.00228 -3.13942 D280 0.00921 -0.00011 -0.00211 -0.00073 -0.00284 0.00637 Item Value Threshold Converged? Maximum Force 0.007507 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.264404 0.001800 NO RMS Displacement 0.060147 0.001200 NO Predicted change in Energy=-3.677802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662130 -0.002147 -0.002319 2 6 0 -0.049018 1.199124 -0.209561 3 6 0 -1.456642 1.183575 -0.232643 4 6 0 -2.173400 0.006279 -0.002109 5 6 0 -1.463956 -1.174188 0.234205 6 6 0 -0.056664 -1.197338 0.213153 7 7 0 0.598482 -2.422844 0.455015 8 6 0 0.547417 -3.562676 -0.368293 9 6 0 -0.047914 -3.729957 -1.614801 10 6 0 0.071213 -4.972526 -2.225970 11 6 0 0.771347 -6.022029 -1.615529 12 6 0 1.365721 -5.847035 -0.373219 13 6 0 1.253064 -4.609336 0.263244 14 6 0 1.722628 -4.101214 1.533993 15 6 0 1.291646 -2.760565 1.629083 16 6 0 1.512302 -1.998448 2.770209 17 6 0 2.212482 -2.589711 3.815443 18 6 0 2.672144 -3.910851 3.729292 19 6 0 2.425712 -4.673993 2.595547 20 1 0 2.764307 -5.701876 2.538306 21 1 0 3.215615 -4.342264 4.561376 22 1 0 2.402193 -2.015645 4.714712 23 1 0 1.152273 -0.981696 2.846479 24 1 0 1.907419 -6.658560 0.098454 25 1 0 0.847499 -6.977775 -2.120051 26 1 0 -0.387137 -5.128676 -3.195402 27 1 0 -0.585130 -2.925613 -2.100286 28 6 0 -2.190949 -2.357770 0.575221 29 7 0 -2.784257 -3.298527 0.872332 30 7 0 -3.584085 0.009167 -0.007889 31 6 0 -4.406441 0.429046 1.046626 32 6 0 -4.050746 0.907603 2.303305 33 6 0 -5.079304 1.246476 3.175034 34 6 0 -6.424514 1.107217 2.805415 35 6 0 -6.769746 0.621158 1.551141 36 6 0 -5.755146 0.275012 0.656271 37 6 0 -5.749482 -0.257678 -0.690035 38 6 0 -4.397564 -0.411445 -1.068973 39 6 0 -4.031061 -0.890856 -2.322275 40 6 0 -5.052103 -1.230648 -3.202426 41 6 0 -6.400424 -1.091415 -2.844279 42 6 0 -6.756393 -0.604627 -1.593277 43 1 0 -7.799777 -0.493607 -1.321980 44 1 0 -7.171550 -1.365041 -3.554411 45 1 0 -4.797467 -1.608933 -4.185455 46 1 0 -2.991695 -0.996457 -2.606559 47 1 0 -7.810758 0.509925 1.270964 48 1 0 -7.201697 1.380132 3.509187 49 1 0 -4.833080 1.623931 4.160517 50 1 0 -3.013909 1.012927 2.596687 51 6 0 -2.176514 2.372191 -0.571524 52 7 0 -2.764278 3.316901 -0.867115 53 7 0 0.611030 2.425530 -0.433747 54 6 0 1.310230 2.784181 -1.598000 55 6 0 1.537474 2.043440 -2.751735 56 6 0 2.242588 2.653946 -3.782532 57 6 0 2.701024 3.973457 -3.670162 58 6 0 2.448386 4.715565 -2.523897 59 6 0 1.740308 4.123163 -1.476580 60 6 0 1.265169 4.608227 -0.198943 61 6 0 0.557405 3.550116 0.410339 62 6 0 -0.041823 3.693602 1.657909 63 6 0 0.074912 4.924588 2.292679 64 6 0 0.776430 5.985555 1.704124 65 6 0 1.375132 5.833924 0.460785 66 1 0 1.918274 6.654223 0.006267 67 1 0 0.850294 6.931820 2.226539 68 1 0 -0.386626 5.062519 3.263353 69 1 0 -0.580496 2.880305 2.126728 70 1 0 2.786199 5.742356 -2.445977 71 1 0 3.248459 4.420235 -4.491465 72 1 0 2.436813 2.096301 -4.691126 73 1 0 1.178440 1.028366 -2.848970 74 7 0 2.075746 -0.010772 -0.015038 75 6 0 2.885285 -0.641888 -0.976494 76 6 0 2.520723 -1.343659 -2.120719 77 6 0 3.535870 -1.849991 -2.923475 78 6 0 4.886047 -1.655641 -2.602218 79 6 0 5.244682 -0.938519 -1.469183 80 6 0 4.240300 -0.422631 -0.647670 81 6 0 4.261556 0.371066 0.560284 82 6 0 2.918588 0.610042 0.923988 83 6 0 2.594472 1.321712 2.073893 84 6 0 3.637408 1.815870 2.848115 85 6 0 4.975908 1.600280 2.493101 86 6 0 5.294585 0.874548 1.353600 87 1 0 6.329118 0.696789 1.083899 88 1 0 5.765943 1.999340 3.118017 89 1 0 3.406211 2.376542 3.746226 90 1 0 1.567303 1.483140 2.368977 91 1 0 6.288391 -0.776207 -1.226398 92 1 0 5.653756 -2.063831 -3.248695 93 1 0 3.273453 -2.403385 -3.817499 94 1 0 1.483971 -1.488546 -2.390289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532024 0.0437289 0.0332400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2782510535 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2601471459 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999950 0.004885 0.000677 0.008653 Ang= 1.14 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 162111603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 5120. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 4176 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 5120. Iteration 1 A^-1*A deviation from orthogonality is 1.00D-14 for 2844 2771. Error on total polarization charges = 0.09876 SCF Done: E(RB3LYP) = -2482.49739806 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158856 0.000050126 -0.000068106 2 6 -0.000046018 -0.000067263 0.000184768 3 6 0.000124545 -0.000043727 0.000118780 4 6 -0.000323385 0.000033116 0.000036497 5 6 0.000106284 -0.000039783 -0.000079673 6 6 0.000111593 -0.000174524 -0.000059429 7 7 -0.000122618 0.000153464 0.000138163 8 6 0.000040571 -0.000039187 -0.000017377 9 6 -0.000088665 0.000005384 0.000059975 10 6 -0.000015677 -0.000018254 0.000003470 11 6 0.000007579 0.000001991 0.000020930 12 6 0.000036138 0.000019365 -0.000014676 13 6 -0.000002147 -0.000010429 -0.000028184 14 6 0.000081269 -0.000084136 0.000006467 15 6 -0.000078126 0.000018078 -0.000059317 16 6 -0.000076411 0.000034996 0.000017824 17 6 -0.000002305 0.000008256 0.000005154 18 6 -0.000003484 -0.000005693 0.000029109 19 6 0.000004956 0.000038367 -0.000009354 20 1 -0.000016976 -0.000024182 -0.000005811 21 1 -0.000008367 -0.000021219 -0.000011425 22 1 0.000000740 0.000008828 -0.000009275 23 1 0.000020351 0.000041854 -0.000002253 24 1 -0.000015656 -0.000020512 -0.000005658 25 1 -0.000005240 -0.000016699 0.000008742 26 1 0.000014794 -0.000004523 0.000015215 27 1 0.000066162 -0.000009756 0.000012998 28 6 -0.000170488 0.000509731 0.000161324 29 7 0.000297657 -0.000446524 -0.000136316 30 7 0.000237934 0.000006434 -0.000038257 31 6 -0.000093316 -0.000196698 -0.000004205 32 6 -0.000032838 0.000027684 0.000042754 33 6 0.000007948 0.000000357 0.000010133 34 6 0.000004954 0.000009494 -0.000006537 35 6 -0.000026068 0.000038110 -0.000002668 36 6 0.000067557 -0.000081880 0.000059400 37 6 0.000071153 0.000086873 -0.000055818 38 6 -0.000104036 0.000178205 0.000036011 39 6 -0.000034619 -0.000039909 -0.000045844 40 6 0.000006840 -0.000003632 -0.000009913 41 6 0.000009735 -0.000000004 0.000002448 42 6 -0.000033308 -0.000030848 0.000002710 43 1 0.000024322 0.000001337 0.000000136 44 1 0.000018786 0.000000421 0.000008397 45 1 -0.000007464 -0.000004826 0.000022146 46 1 -0.000005957 0.000004928 0.000022130 47 1 0.000023575 -0.000002011 -0.000002800 48 1 0.000018563 -0.000000691 -0.000010216 49 1 -0.000007348 0.000010129 -0.000023212 50 1 -0.000012316 0.000005581 -0.000025649 51 6 -0.000204343 -0.000476595 -0.000246272 52 7 0.000289157 0.000449302 0.000143787 53 7 -0.000196290 -0.000110994 -0.000273591 54 6 0.000021051 -0.000021349 0.000083660 55 6 -0.000043053 -0.000010475 0.000024968 56 6 0.000007176 -0.000026275 -0.000017946 57 6 -0.000010908 0.000024897 -0.000036614 58 6 -0.000015131 -0.000053892 0.000000984 59 6 0.000068510 0.000071643 -0.000041345 60 6 -0.000026518 0.000003449 0.000034566 61 6 0.000030960 -0.000027749 0.000022111 62 6 -0.000061788 0.000035433 -0.000047807 63 6 -0.000015810 0.000009975 0.000009983 64 6 -0.000000067 0.000003271 -0.000011283 65 6 0.000024277 -0.000016444 0.000017579 66 1 -0.000014359 0.000025413 0.000006471 67 1 -0.000009945 0.000017296 -0.000006262 68 1 0.000008485 -0.000000153 -0.000018214 69 1 0.000077935 0.000028279 0.000012407 70 1 -0.000016138 0.000026588 0.000015333 71 1 -0.000004182 0.000023615 0.000011720 72 1 -0.000007982 -0.000007566 0.000011325 73 1 -0.000037476 0.000018667 -0.000152412 74 7 0.000171787 0.000039083 -0.000013583 75 6 -0.000040724 -0.000004884 0.000035828 76 6 0.000109247 0.000133536 0.000127929 77 6 -0.000018502 0.000004798 0.000019047 78 6 0.000016698 -0.000007387 -0.000001475 79 6 0.000046325 -0.000024410 -0.000001524 80 6 -0.000042736 0.000015720 -0.000054652 81 6 -0.000055395 -0.000020002 0.000034891 82 6 -0.000045734 0.000016232 0.000068093 83 6 0.000110366 -0.000046199 -0.000059321 84 6 -0.000044163 -0.000005432 -0.000012000 85 6 0.000028366 0.000011647 -0.000001195 86 6 0.000047700 0.000011119 0.000008687 87 1 -0.000034929 -0.000006717 -0.000001386 88 1 -0.000022500 -0.000008448 -0.000013026 89 1 -0.000001151 0.000000972 -0.000012479 90 1 0.000028245 0.000031410 0.000042339 91 1 -0.000033384 0.000006073 0.000005291 92 1 -0.000019371 0.000005396 0.000015207 93 1 -0.000002207 -0.000007289 0.000010367 94 1 0.000026183 -0.000037751 -0.000033893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509731 RMS 0.000088148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553538 RMS 0.000070079 Search for a local minimum. Step number 59 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -3.41D-04 DEPred=-3.68D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4090D-02 3.4840D-01 Trust test= 9.26D-01 RLast= 1.16D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00066 0.00323 0.00520 0.00846 Eigenvalues --- 0.00970 0.01163 0.01236 0.01298 0.01435 Eigenvalues --- 0.01554 0.01620 0.01694 0.01727 0.01755 Eigenvalues --- 0.01773 0.01777 0.01807 0.01822 0.01855 Eigenvalues --- 0.01882 0.01901 0.01904 0.01916 0.01923 Eigenvalues --- 0.01932 0.01936 0.01957 0.01962 0.01965 Eigenvalues --- 0.01981 0.01989 0.02009 0.02021 0.02058 Eigenvalues --- 0.02074 0.02095 0.02113 0.02120 0.02122 Eigenvalues --- 0.02125 0.02126 0.02129 0.02132 0.02137 Eigenvalues --- 0.02142 0.02150 0.02153 0.02154 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02163 0.02164 Eigenvalues --- 0.02174 0.02177 0.02178 0.02192 0.02193 Eigenvalues --- 0.02194 0.02195 0.02196 0.02197 0.02199 Eigenvalues --- 0.02203 0.02205 0.02206 0.02208 0.02210 Eigenvalues --- 0.02211 0.02215 0.02217 0.02220 0.02227 Eigenvalues --- 0.02258 0.02322 0.02363 0.02594 0.02692 Eigenvalues --- 0.02910 0.03421 0.04990 0.05040 0.05201 Eigenvalues --- 0.06036 0.06690 0.08029 0.11158 0.13633 Eigenvalues --- 0.15237 0.15477 0.15638 0.15747 0.15883 Eigenvalues --- 0.15931 0.15985 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16012 0.16024 0.16042 0.16106 Eigenvalues --- 0.16193 0.18921 0.20800 0.21348 0.21826 Eigenvalues --- 0.21960 0.21984 0.21999 0.22000 0.22005 Eigenvalues --- 0.22046 0.22119 0.22366 0.22473 0.22598 Eigenvalues --- 0.22608 0.22620 0.22630 0.22710 0.22886 Eigenvalues --- 0.23431 0.23731 0.24047 0.24231 0.24441 Eigenvalues --- 0.24480 0.24513 0.24557 0.24625 0.24786 Eigenvalues --- 0.24824 0.24942 0.24977 0.24988 0.24992 Eigenvalues --- 0.25067 0.25088 0.25233 0.25371 0.25825 Eigenvalues --- 0.26217 0.28625 0.29429 0.31067 0.34066 Eigenvalues --- 0.34483 0.35554 0.35564 0.35564 0.35572 Eigenvalues --- 0.35572 0.35580 0.35580 0.35582 0.35582 Eigenvalues --- 0.35583 0.35583 0.35583 0.35586 0.35589 Eigenvalues --- 0.35591 0.35597 0.35604 0.35604 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35684 Eigenvalues --- 0.35692 0.35716 0.35754 0.35791 0.35866 Eigenvalues --- 0.35871 0.36009 0.36240 0.36351 0.36593 Eigenvalues --- 0.36729 0.36910 0.37512 0.37677 0.38341 Eigenvalues --- 0.39035 0.39851 0.40437 0.40554 0.40606 Eigenvalues --- 0.40885 0.41029 0.41086 0.41524 0.42014 Eigenvalues --- 0.42264 0.42697 0.42780 0.42801 0.42842 Eigenvalues --- 0.42899 0.42935 0.42968 0.43073 0.43237 Eigenvalues --- 0.43352 0.43551 0.43670 0.43770 0.43908 Eigenvalues --- 0.44097 0.44196 0.44526 0.44564 0.44617 Eigenvalues --- 0.44649 0.44712 0.44831 0.44987 0.45245 Eigenvalues --- 0.45803 0.45894 0.46045 0.46222 0.46289 Eigenvalues --- 0.46312 0.46328 0.46378 0.46454 0.46691 Eigenvalues --- 0.46882 0.46948 0.46994 0.47007 0.47042 Eigenvalues --- 0.47049 0.47090 0.47157 0.47317 0.47373 Eigenvalues --- 0.47404 0.47435 0.47464 0.47506 0.47778 Eigenvalues --- 0.47817 0.49980 0.55973 0.59954 1.21389 Eigenvalues --- 1.34650 Eigenvalue 1 is 5.23D-06 Eigenvector: D2 D4 D24 D23 D17 1 -0.29573 -0.28640 0.23989 0.23837 0.23761 D12 D10 D5 D11 D7 1 0.18465 0.17517 0.15622 0.15164 0.14681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.21180100D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34377 0.00000 0.65623 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01085225 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66695 -0.00018 0.00005 0.00000 0.00005 2.66700 R2 2.66684 0.00009 0.00022 0.00000 0.00022 2.66706 R3 2.67151 -0.00022 -0.00018 0.00000 -0.00018 2.67132 R4 2.66054 0.00011 0.00033 0.00000 0.00033 2.66087 R5 2.66578 0.00005 -0.00031 0.00000 -0.00031 2.66547 R6 2.64083 -0.00007 -0.00027 0.00000 -0.00027 2.64056 R7 2.70294 -0.00001 -0.00013 0.00000 -0.00013 2.70282 R8 2.64066 -0.00004 -0.00023 0.00000 -0.00023 2.64043 R9 2.66584 0.00013 0.00082 0.00000 0.00082 2.66665 R10 2.66005 0.00014 0.00031 0.00000 0.00031 2.66036 R11 2.70282 0.00001 -0.00010 0.00000 -0.00010 2.70272 R12 2.66550 -0.00002 -0.00021 0.00000 -0.00021 2.66529 R13 2.65885 0.00012 0.00047 0.00000 0.00047 2.65932 R14 2.65435 0.00006 0.00034 0.00000 0.00034 2.65469 R15 2.62949 0.00008 0.00006 0.00000 0.00006 2.62955 R16 2.66731 0.00008 -0.00002 0.00000 -0.00002 2.66729 R17 2.62644 0.00004 0.00007 0.00000 0.00007 2.62652 R18 2.04516 0.00003 0.00002 0.00000 0.00002 2.04518 R19 2.64851 -0.00000 -0.00007 0.00000 -0.00007 2.64843 R20 2.04778 0.00002 0.00002 0.00000 0.00002 2.04779 R21 2.62341 0.00001 0.00000 0.00000 0.00000 2.62342 R22 2.04736 0.00002 0.00002 0.00000 0.00002 2.04738 R23 2.63864 -0.00000 -0.00003 0.00000 -0.00003 2.63861 R24 2.04796 0.00003 0.00004 0.00000 0.00004 2.04800 R25 2.73422 0.00000 -0.00012 0.00000 -0.00012 2.73410 R26 2.66721 -0.00000 -0.00001 0.00000 -0.00001 2.66720 R27 2.63839 0.00002 -0.00000 0.00000 -0.00000 2.63838 R28 2.62643 0.00004 -0.00005 0.00000 -0.00005 2.62638 R29 2.62690 -0.00000 -0.00001 0.00000 -0.00001 2.62689 R30 2.04337 0.00005 -0.00015 0.00000 -0.00015 2.04323 R31 2.64840 0.00002 -0.00004 0.00000 -0.00004 2.64836 R32 2.04774 0.00002 0.00001 0.00000 0.00001 2.04775 R33 2.62427 0.00001 -0.00002 0.00000 -0.00002 2.62424 R34 2.04740 0.00002 0.00003 0.00000 0.00003 2.04743 R35 2.04795 0.00003 0.00004 0.00000 0.00004 2.04798 R36 2.17550 0.00055 0.00029 0.00000 0.00029 2.17578 R37 2.64870 -0.00009 -0.00050 0.00000 -0.00050 2.64820 R38 2.64869 -0.00007 -0.00049 0.00000 -0.00049 2.64820 R39 2.62854 0.00002 0.00005 0.00000 0.00005 2.62859 R40 2.66921 0.00007 0.00026 0.00000 0.00026 2.66947 R41 2.62711 0.00003 0.00004 0.00000 0.00004 2.62715 R42 2.04597 0.00002 0.00004 0.00000 0.00004 2.04601 R43 2.64939 0.00002 0.00002 0.00000 0.00002 2.64941 R44 2.04778 0.00003 0.00004 0.00000 0.00004 2.04782 R45 2.62437 0.00001 0.00002 0.00000 0.00002 2.62438 R46 2.04736 0.00002 0.00002 0.00000 0.00002 2.04738 R47 2.63887 0.00002 0.00004 0.00000 0.00004 2.63891 R48 2.04805 0.00002 0.00004 0.00000 0.00004 2.04809 R49 2.73608 -0.00004 -0.00009 0.00000 -0.00009 2.73599 R50 2.66908 0.00007 0.00026 0.00000 0.00026 2.66934 R51 2.63892 0.00002 0.00003 0.00000 0.00003 2.63895 R52 2.62864 0.00001 0.00001 0.00000 0.00001 2.62865 R53 2.62709 0.00003 0.00004 0.00000 0.00004 2.62714 R54 2.04602 0.00001 0.00002 0.00000 0.00002 2.04604 R55 2.64941 0.00002 0.00003 0.00000 0.00003 2.64944 R56 2.04779 0.00002 0.00004 0.00000 0.00004 2.04783 R57 2.62439 0.00001 0.00001 0.00000 0.00001 2.62441 R58 2.04736 0.00002 0.00002 0.00000 0.00002 2.04738 R59 2.04805 0.00002 0.00004 0.00000 0.00004 2.04809 R60 2.17550 0.00055 0.00028 0.00000 0.00028 2.17578 R61 2.65437 -0.00004 0.00062 0.00000 0.00062 2.65500 R62 2.65911 0.00012 0.00043 0.00000 0.00043 2.65954 R63 2.62627 -0.00011 0.00012 0.00000 0.00012 2.62639 R64 2.66752 -0.00004 0.00000 0.00000 0.00000 2.66752 R65 2.62696 -0.00001 -0.00002 0.00000 -0.00002 2.62693 R66 2.04295 -0.00004 -0.00010 0.00000 -0.00010 2.04285 R67 2.64825 0.00004 -0.00005 0.00000 -0.00005 2.64819 R68 2.04775 0.00002 0.00002 0.00000 0.00002 2.04776 R69 2.62425 -0.00000 -0.00009 0.00000 -0.00009 2.62416 R70 2.04740 0.00002 0.00003 0.00000 0.00003 2.04742 R71 2.63831 0.00003 0.00001 0.00000 0.00001 2.63832 R72 2.04797 0.00003 0.00003 0.00000 0.00003 2.04800 R73 2.73417 -0.00005 -0.00019 0.00000 -0.00019 2.73398 R74 2.66696 0.00011 -0.00001 0.00000 -0.00001 2.66695 R75 2.63863 -0.00001 -0.00004 0.00000 -0.00004 2.63860 R76 2.62943 0.00006 0.00006 0.00000 0.00006 2.62950 R77 2.62657 0.00004 0.00005 0.00000 0.00005 2.62662 R78 2.04528 0.00001 0.00002 0.00000 0.00002 2.04530 R79 2.64843 0.00000 -0.00008 0.00000 -0.00008 2.64835 R80 2.04776 0.00002 0.00002 0.00000 0.00002 2.04778 R81 2.62347 -0.00001 -0.00002 0.00000 -0.00002 2.62345 R82 2.04736 0.00002 0.00001 0.00000 0.00001 2.04737 R83 2.04796 0.00003 0.00004 0.00000 0.00004 2.04800 R84 2.65778 -0.00002 0.00021 0.00000 0.00021 2.65799 R85 2.65744 -0.00008 0.00012 0.00000 0.00012 2.65756 R86 2.62844 0.00005 0.00002 0.00000 0.00002 2.62847 R87 2.66730 0.00002 0.00009 0.00000 0.00009 2.66739 R88 2.62618 0.00003 0.00006 0.00000 0.00006 2.62624 R89 2.04275 0.00002 -0.00003 0.00000 -0.00003 2.04273 R90 2.64828 0.00003 -0.00006 0.00000 -0.00006 2.64823 R91 2.04788 0.00001 0.00002 0.00000 0.00002 2.04790 R92 2.62301 0.00004 0.00000 0.00000 0.00000 2.62302 R93 2.04748 0.00002 0.00002 0.00000 0.00002 2.04751 R94 2.63873 0.00001 -0.00001 0.00000 -0.00001 2.63872 R95 2.04808 0.00003 0.00004 0.00000 0.00004 2.04812 R96 2.73166 0.00004 -0.00004 0.00000 -0.00004 2.73162 R97 2.66777 0.00004 -0.00004 0.00000 -0.00004 2.66773 R98 2.63885 -0.00000 -0.00004 0.00000 -0.00004 2.63882 R99 2.62788 0.00003 0.00011 0.00000 0.00011 2.62799 R100 2.62619 0.00004 0.00008 0.00000 0.00008 2.62628 R101 2.04249 0.00002 0.00003 0.00000 0.00003 2.04252 R102 2.64838 0.00002 -0.00007 0.00000 -0.00007 2.64831 R103 2.04790 0.00001 0.00001 0.00000 0.00001 2.04791 R104 2.62305 0.00004 0.00003 0.00000 0.00003 2.62308 R105 2.04748 0.00002 0.00003 0.00000 0.00003 2.04750 R106 2.04806 0.00003 0.00004 0.00000 0.00004 2.04811 A1 2.07904 0.00014 0.00068 0.00000 0.00069 2.07973 A2 2.10336 -0.00029 -0.00070 0.00000 -0.00070 2.10266 A3 2.10077 0.00015 0.00002 0.00000 0.00002 2.10079 A4 2.09071 -0.00004 -0.00040 0.00000 -0.00040 2.09031 A5 2.12653 -0.00029 -0.00053 0.00000 -0.00053 2.12600 A6 2.06553 0.00033 0.00097 0.00000 0.00097 2.06651 A7 2.11694 -0.00007 -0.00039 0.00000 -0.00039 2.11655 A8 2.09197 0.00018 0.00111 0.00000 0.00111 2.09308 A9 2.07262 -0.00010 -0.00063 0.00000 -0.00063 2.07199 A10 2.07052 0.00017 0.00089 0.00000 0.00089 2.07141 A11 2.10655 -0.00007 -0.00036 0.00000 -0.00036 2.10619 A12 2.10612 -0.00010 -0.00053 0.00000 -0.00053 2.10558 A13 2.11640 -0.00010 -0.00039 0.00000 -0.00039 2.11602 A14 2.07297 -0.00016 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0.00174 0.00000 0.00174 3.13340 D131 -3.14104 0.00000 -0.00014 0.00000 -0.00014 -3.14119 D132 -0.00776 0.00001 0.00157 0.00000 0.00157 -0.00619 D133 0.00235 -0.00001 -0.00035 0.00000 -0.00035 0.00200 D134 -3.13228 -0.00002 -0.00217 0.00000 -0.00216 -3.13444 D135 -3.13166 -0.00002 -0.00191 0.00000 -0.00191 -3.13358 D136 0.01689 -0.00003 -0.00373 0.00000 -0.00373 0.01317 D137 -0.00217 0.00001 0.00021 0.00000 0.00021 -0.00196 D138 -3.12778 -0.00001 -0.00229 0.00000 -0.00229 -3.13007 D139 3.13365 0.00002 0.00172 0.00000 0.00172 3.13536 D140 0.00804 -0.00001 -0.00079 0.00000 -0.00079 0.00725 D141 3.13255 0.00001 0.00204 0.00000 0.00204 3.13458 D142 -0.00705 0.00001 0.00175 0.00000 0.00175 -0.00530 D143 -0.00141 0.00000 0.00005 0.00000 0.00005 -0.00137 D144 -3.14101 -0.00000 -0.00024 0.00000 -0.00024 -3.14125 D145 -3.13128 -0.00002 -0.00204 0.00000 -0.00204 -3.13332 D146 0.00949 -0.00002 -0.00222 0.00000 -0.00222 0.00727 D147 -0.00924 0.00001 0.00102 0.00000 0.00102 -0.00822 D148 3.13153 0.00001 0.00084 0.00000 0.00084 3.13237 D149 0.00411 -0.00000 -0.00055 0.00000 -0.00055 0.00356 D150 -3.13944 -0.00000 -0.00031 0.00000 -0.00031 -3.13975 D151 -3.13667 -0.00000 -0.00037 0.00000 -0.00037 -3.13704 D152 0.00296 -0.00000 -0.00013 0.00000 -0.00013 0.00283 D153 0.00221 -0.00000 -0.00016 0.00000 -0.00016 0.00205 D154 3.14104 0.00000 0.00015 0.00000 0.00015 3.14119 D155 -3.13741 -0.00000 -0.00040 0.00000 -0.00040 -3.13781 D156 0.00142 0.00000 -0.00009 0.00000 -0.00009 0.00133 D157 -0.00355 0.00000 0.00041 0.00000 0.00041 -0.00314 D158 3.13605 0.00001 0.00070 0.00000 0.00070 3.13675 D159 3.14082 -0.00000 0.00010 0.00000 0.00010 3.14092 D160 -0.00277 0.00000 0.00039 0.00000 0.00039 -0.00238 D161 -0.02498 -0.00007 -0.00305 0.00000 -0.00305 -0.02803 D162 3.06494 -0.00001 -0.00254 0.00000 -0.00254 3.06240 D163 -3.05625 -0.00008 -0.00079 0.00000 -0.00079 -3.05704 D164 0.03367 -0.00003 -0.00027 0.00000 -0.00027 0.03340 D165 -3.06831 0.00007 0.00259 0.00000 0.00259 -3.06572 D166 0.09160 0.00002 0.00364 0.00000 0.00364 0.09524 D167 -0.03655 0.00003 0.00033 0.00000 0.00033 -0.03622 D168 3.12336 -0.00002 0.00138 0.00000 0.00138 3.12475 D169 3.11525 0.00003 0.00066 0.00000 0.00066 3.11591 D170 -0.02425 -0.00001 0.00015 0.00000 0.00015 -0.02411 D171 0.03121 -0.00003 0.00008 0.00000 0.00008 0.03129 D172 -3.10828 -0.00007 -0.00044 0.00000 -0.00044 -3.10872 D173 -3.12790 -0.00001 -0.00063 0.00000 -0.00063 -3.12853 D174 -0.01787 0.00002 0.00011 0.00000 0.00011 -0.01776 D175 -0.03336 0.00004 -0.00013 0.00000 -0.00013 -0.03349 D176 3.07667 0.00006 0.00060 0.00000 0.00060 3.07727 D177 -0.00836 0.00001 -0.00005 0.00000 -0.00005 -0.00842 D178 3.13695 -0.00000 -0.00024 0.00000 -0.00024 3.13671 D179 3.13115 0.00004 0.00046 0.00000 0.00046 3.13161 D180 -0.00672 0.00003 0.00027 0.00000 0.00027 -0.00645 D181 -0.01246 0.00002 0.00008 0.00000 0.00008 -0.01238 D182 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D183 3.12540 0.00003 0.00027 0.00000 0.00027 3.12567 D184 -0.00460 0.00001 0.00019 0.00000 0.00019 -0.00440 D185 0.01058 -0.00001 -0.00013 0.00000 -0.00013 0.01044 D186 -3.12017 -0.00002 -0.00012 0.00000 -0.00012 -3.12029 D187 3.14054 0.00000 -0.00005 0.00000 -0.00005 3.14048 D188 0.00979 -0.00001 -0.00004 0.00000 -0.00004 0.00975 D189 0.01162 -0.00002 0.00016 0.00000 0.00016 0.01178 D190 -3.08847 -0.00004 -0.00081 0.00000 -0.00081 -3.08928 D191 -3.14080 -0.00000 0.00015 0.00000 0.00015 -3.14065 D192 0.04230 -0.00003 -0.00083 0.00000 -0.00083 0.04148 D193 -0.00453 -0.00000 0.00009 0.00000 0.00009 -0.00443 D194 -3.13896 -0.00000 -0.00029 0.00000 -0.00029 -3.13925 D195 3.09927 0.00002 0.00098 0.00000 0.00098 3.10026 D196 -0.03516 0.00002 0.00060 0.00000 0.00060 -0.03456 D197 0.02521 -0.00002 -0.00026 0.00000 -0.00026 0.02496 D198 -3.13299 0.00003 -0.00120 0.00000 -0.00120 -3.13419 D199 -3.12237 -0.00002 0.00006 0.00000 0.00006 -3.12231 D200 0.00261 0.00003 -0.00088 0.00000 -0.00088 0.00173 D201 3.12793 -0.00001 0.00090 0.00000 0.00090 3.12883 D202 -0.01122 -0.00001 0.00057 0.00000 0.00057 -0.01065 D203 -0.00580 -0.00001 0.00048 0.00000 0.00048 -0.00532 D204 3.13824 -0.00000 0.00015 0.00000 0.00015 3.13839 D205 3.12424 0.00002 -0.00047 0.00000 -0.00047 3.12377 D206 -0.01527 -0.00001 -0.00092 0.00000 -0.00092 -0.01620 D207 0.00305 -0.00003 0.00070 0.00000 0.00070 0.00375 D208 -3.13647 -0.00006 0.00025 0.00000 0.00025 -3.13622 D209 -0.00555 0.00001 -0.00013 0.00000 -0.00013 -0.00568 D210 3.13725 -0.00000 -0.00024 0.00000 -0.00024 3.13701 D211 3.13399 0.00004 0.00031 0.00000 0.00031 3.13430 D212 -0.00640 0.00003 0.00021 0.00000 0.00021 -0.00619 D213 0.00241 0.00001 -0.00025 0.00000 -0.00025 0.00216 D214 -3.13948 -0.00000 -0.00006 0.00000 -0.00006 -3.13954 D215 -3.14039 0.00002 -0.00014 0.00000 -0.00014 -3.14053 D216 0.00090 0.00001 0.00005 0.00000 0.00005 0.00094 D217 0.00339 -0.00001 0.00007 0.00000 0.00007 0.00346 D218 -3.14066 -0.00001 0.00040 0.00000 0.00040 -3.14026 D219 -3.13790 0.00000 -0.00012 0.00000 -0.00012 -3.13802 D220 0.00124 0.00000 0.00021 0.00000 0.00021 0.00145 D221 0.03830 0.00001 0.00073 0.00000 0.00073 0.03902 D222 3.13926 -0.00002 0.00077 0.00000 0.00077 3.14002 D223 -3.10033 0.00006 -0.00006 0.00000 -0.00006 -3.10039 D224 0.00063 0.00003 -0.00002 0.00000 -0.00002 0.00061 D225 -3.14051 0.00001 -0.00056 0.00000 -0.00056 -3.14107 D226 0.03801 0.00003 0.00022 0.00000 0.00022 0.03824 D227 -0.00190 -0.00004 0.00024 0.00000 0.00024 -0.00167 D228 -3.10656 -0.00002 0.00102 0.00000 0.00102 -3.10554 D229 3.11868 -0.00001 -0.00018 0.00000 -0.00018 3.11850 D230 -0.01369 -0.00004 -0.00035 0.00000 -0.00035 -0.01404 D231 0.02216 0.00002 -0.00022 0.00000 -0.00022 0.02194 D232 -3.11021 -0.00001 -0.00040 0.00000 -0.00040 -3.11061 D233 -3.12594 0.00000 0.00014 0.00000 0.00014 -3.12581 D234 0.00084 -0.00001 -0.00019 0.00000 -0.00019 0.00065 D235 -0.02103 -0.00003 0.00017 0.00000 0.00017 -0.02086 D236 3.10576 -0.00004 -0.00016 0.00000 -0.00016 3.10560 D237 -0.00786 -0.00001 0.00008 0.00000 0.00008 -0.00778 D238 3.13725 -0.00001 0.00006 0.00000 0.00006 3.13732 D239 3.12461 0.00002 0.00026 0.00000 0.00026 3.12487 D240 -0.01346 0.00002 0.00024 0.00000 0.00024 -0.01322 D241 -0.00774 -0.00001 0.00011 0.00000 0.00011 -0.00764 D242 3.14100 0.00000 0.00026 0.00000 0.00026 3.14126 D243 3.13031 0.00000 0.00012 0.00000 0.00012 3.13043 D244 -0.00414 0.00001 0.00028 0.00000 0.00028 -0.00386 D245 0.00910 -0.00000 -0.00016 0.00000 -0.00016 0.00894 D246 -3.12747 0.00002 0.00014 0.00000 0.00014 -3.12733 D247 -3.13966 -0.00001 -0.00031 0.00000 -0.00031 -3.13997 D248 0.00695 0.00001 -0.00001 0.00000 -0.00001 0.00694 D249 0.00491 0.00002 0.00002 0.00000 0.00002 0.00493 D250 -3.11729 0.00004 0.00045 0.00000 0.00045 -3.11684 D251 3.14149 -0.00000 -0.00028 0.00000 -0.00028 3.14121 D252 0.01930 0.00002 0.00015 0.00000 0.00015 0.01945 D253 -0.00198 -0.00001 0.00033 0.00000 0.00033 -0.00165 D254 3.12504 0.00000 -0.00047 0.00000 -0.00047 3.12456 D255 3.12199 -0.00003 -0.00006 0.00000 -0.00006 3.12193 D256 -0.03418 -0.00002 -0.00086 0.00000 -0.00086 -0.03504 D257 0.00240 0.00003 -0.00035 0.00000 -0.00035 0.00205 D258 3.11068 0.00001 -0.00107 0.00000 -0.00107 3.10961 D259 -3.12694 0.00002 0.00032 0.00000 0.00032 -3.12662 D260 -0.01866 -0.00000 -0.00039 0.00000 -0.00039 -0.01906 D261 -3.12170 -0.00001 0.00114 0.00000 0.00114 -3.12056 D262 0.01571 -0.00001 0.00077 0.00000 0.00077 0.01647 D263 0.00385 0.00001 0.00025 0.00000 0.00025 0.00410 D264 3.14126 0.00000 -0.00012 0.00000 -0.00012 3.14114 D265 3.12082 -0.00003 -0.00060 0.00000 -0.00060 3.12021 D266 -0.01158 -0.00004 -0.00072 0.00000 -0.00072 -0.01230 D267 0.02018 -0.00000 0.00027 0.00000 0.00027 0.02045 D268 -3.11222 -0.00002 0.00015 0.00000 0.00015 -3.11207 D269 -0.00752 0.00000 -0.00001 0.00000 -0.00001 -0.00754 D270 3.13749 0.00000 0.00007 0.00000 0.00007 3.13756 D271 3.12497 0.00002 0.00011 0.00000 0.00011 3.12508 D272 -0.01320 0.00001 0.00019 0.00000 0.00019 -0.01300 D273 -0.00683 0.00000 -0.00011 0.00000 -0.00011 -0.00694 D274 3.14113 0.00000 0.00021 0.00000 0.00021 3.14134 D275 3.13132 0.00001 -0.00020 0.00000 -0.00020 3.13112 D276 -0.00390 0.00001 0.00013 0.00000 0.00013 -0.00377 D277 0.00857 -0.00001 -0.00001 0.00000 -0.00001 0.00856 D278 -3.12883 -0.00000 0.00036 0.00000 0.00036 -3.12847 D279 -3.13942 -0.00001 -0.00034 0.00000 -0.00034 -3.13975 D280 0.00637 -0.00000 0.00004 0.00000 0.00004 0.00641 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.050341 0.001800 NO RMS Displacement 0.010854 0.001200 NO Predicted change in Energy=-6.164390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661710 -0.002091 -0.003479 2 6 0 -0.049411 1.199094 -0.211492 3 6 0 -1.457187 1.182869 -0.235396 4 6 0 -2.173000 0.005317 -0.004098 5 6 0 -1.463816 -1.175108 0.232483 6 6 0 -0.056362 -1.198003 0.211173 7 7 0 0.599846 -2.423191 0.451104 8 6 0 0.545439 -3.563363 -0.371947 9 6 0 -0.051665 -3.730007 -1.617725 10 6 0 0.064303 -4.973049 -2.228627 11 6 0 0.763295 -6.023645 -1.618846 12 6 0 1.359937 -5.849165 -0.377549 13 6 0 1.250576 -4.610993 0.258529 14 6 0 1.724352 -4.103079 1.527725 15 6 0 1.296350 -2.761512 1.623233 16 6 0 1.521973 -1.999284 2.763278 17 6 0 2.224552 -2.591060 3.806605 18 6 0 2.681606 -3.913034 3.719731 19 6 0 2.429891 -4.676433 2.587335 20 1 0 2.766587 -5.704934 2.529633 21 1 0 3.227185 -4.344961 4.550186 22 1 0 2.418014 -2.016746 4.704925 23 1 0 1.163191 -0.982246 2.840515 24 1 0 1.901247 -6.661350 0.093478 25 1 0 0.836932 -6.979753 -2.123075 26 1 0 -0.395854 -5.128685 -3.197297 27 1 0 -0.588464 -2.925144 -2.102837 28 6 0 -2.191878 -2.358164 0.572824 29 7 0 -2.786334 -3.298685 0.868973 30 7 0 -3.584122 0.007876 -0.008891 31 6 0 -4.405546 0.418759 1.049537 32 6 0 -4.048860 0.889426 2.308942 33 6 0 -5.076813 1.222477 3.183659 34 6 0 -6.422311 1.085757 2.814101 35 6 0 -6.768504 0.608293 1.556785 36 6 0 -5.754653 0.267812 0.658867 37 6 0 -5.749789 -0.254061 -0.691620 38 6 0 -4.397928 -0.404242 -1.072710 39 6 0 -4.031938 -0.875973 -2.329080 40 6 0 -5.053420 -1.210536 -3.210758 41 6 0 -6.401595 -1.074275 -2.850870 42 6 0 -6.757026 -0.595957 -1.596446 43 1 0 -7.800354 -0.487853 -1.323670 44 1 0 -7.173085 -1.343781 -3.562199 45 1 0 -4.799229 -1.582534 -4.196320 46 1 0 -2.992737 -0.979610 -2.614734 47 1 0 -7.809788 0.499504 1.276579 48 1 0 -7.199014 1.354027 3.520204 49 1 0 -4.829862 1.593541 4.171408 50 1 0 -3.011841 0.993209 2.602300 51 6 0 -2.178783 2.370558 -0.573576 52 7 0 -2.768091 3.314616 -0.868758 53 7 0 0.611287 2.425335 -0.433626 54 6 0 1.316905 2.782799 -1.594766 55 6 0 1.553837 2.039810 -2.745177 56 6 0 2.264345 2.649373 -3.772807 57 6 0 2.718717 3.970291 -3.660823 58 6 0 2.456555 4.714601 -2.518188 59 6 0 1.742858 4.123172 -1.474134 60 6 0 1.258876 4.610402 -0.200760 61 6 0 0.550137 3.552222 0.407250 62 6 0 -0.055549 3.697623 1.651514 63 6 0 0.054956 4.930580 2.283621 64 6 0 0.756780 5.991751 1.695899 65 6 0 1.362334 5.838162 0.456136 66 1 0 1.906082 6.658459 0.002290 67 1 0 0.825653 6.939604 2.216127 68 1 0 -0.411937 5.069842 3.251554 69 1 0 -0.594894 2.884501 2.119884 70 1 0 2.791398 5.742415 -2.440687 71 1 0 3.270573 4.416414 -4.479538 72 1 0 2.466199 2.089738 -4.678520 73 1 0 1.198561 1.023469 -2.842412 74 7 0 2.075257 -0.009313 -0.013639 75 6 0 2.888241 -0.642055 -0.971277 76 6 0 2.527699 -1.347057 -2.114803 77 6 0 3.545675 -1.854185 -2.913513 78 6 0 4.894695 -1.657563 -2.588926 79 6 0 5.249337 -0.937443 -1.456534 80 6 0 4.242130 -0.420636 -0.639074 81 6 0 4.259200 0.376273 0.566805 82 6 0 2.914982 0.614587 0.926230 83 6 0 2.586694 1.327843 2.074041 84 6 0 3.626929 1.824553 2.850340 85 6 0 4.966617 1.609900 2.499404 86 6 0 5.289343 0.882473 1.362107 87 1 0 6.324910 0.705273 1.095938 88 1 0 5.754510 2.010752 3.125899 89 1 0 3.392613 2.386429 3.746897 90 1 0 1.558498 1.488658 2.365927 91 1 0 6.292245 -0.773356 -1.211408 92 1 0 5.664740 -2.066203 -3.232356 93 1 0 3.286393 -2.410025 -3.806945 94 1 0 1.491879 -1.493943 -2.386803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532221 0.0437317 0.0332273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.6325623627 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.6144616137 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.71D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000326 0.000353 -0.000218 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161670843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 6783. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 5427 3939. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6783. Iteration 1 A^-1*A deviation from orthogonality is 4.65D-15 for 2795 2770. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49740548 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102812 -0.000003806 -0.000022153 2 6 0.000031420 0.000026354 0.000031869 3 6 0.000052873 -0.000035160 0.000033316 4 6 -0.000072678 0.000014353 -0.000001254 5 6 0.000022349 0.000004317 -0.000013682 6 6 0.000099554 -0.000093789 -0.000010336 7 7 -0.000108670 0.000006427 0.000129340 8 6 0.000060954 -0.000010826 -0.000069001 9 6 -0.000017405 -0.000011744 0.000024851 10 6 -0.000003033 -0.000002144 0.000006290 11 6 0.000001886 -0.000001886 0.000005541 12 6 0.000003774 0.000010968 0.000005153 13 6 -0.000011102 -0.000004814 -0.000008615 14 6 0.000018321 -0.000027611 0.000005392 15 6 0.000046518 -0.000011150 -0.000062474 16 6 -0.000014545 0.000004275 -0.000012831 17 6 0.000008428 0.000003078 0.000008229 18 6 -0.000007733 -0.000009808 0.000015118 19 6 -0.000018454 0.000016528 -0.000002979 20 1 -0.000002794 -0.000015690 -0.000000560 21 1 -0.000001314 -0.000012735 -0.000007877 22 1 -0.000003646 0.000002212 -0.000005646 23 1 -0.000018116 0.000062202 -0.000027873 24 1 -0.000003037 -0.000011912 -0.000003562 25 1 -0.000002040 -0.000008943 0.000008280 26 1 0.000004422 0.000001036 0.000012476 27 1 0.000047743 0.000017258 0.000004708 28 6 -0.000093041 0.000173674 0.000085463 29 7 0.000116942 -0.000170384 -0.000059518 30 7 -0.000006865 0.000008220 -0.000001547 31 6 -0.000015767 -0.000037472 0.000002936 32 6 -0.000014703 0.000011756 0.000012026 33 6 0.000000745 0.000001460 0.000002904 34 6 0.000002744 -0.000000382 -0.000004145 35 6 -0.000005721 -0.000000418 -0.000003855 36 6 0.000014959 -0.000003542 0.000019270 37 6 0.000018185 0.000003246 -0.000018905 38 6 -0.000019177 0.000027181 0.000009825 39 6 -0.000008866 -0.000007029 -0.000004051 40 6 0.000001172 -0.000000818 -0.000003217 41 6 0.000004418 0.000004308 0.000001224 42 6 -0.000005457 0.000004223 0.000003377 43 1 0.000011649 0.000001327 -0.000001727 44 1 0.000009672 0.000000613 0.000006225 45 1 -0.000003547 -0.000000207 0.000012181 46 1 -0.000010403 -0.000001235 0.000009658 47 1 0.000011210 0.000000417 0.000001266 48 1 0.000008885 0.000001290 -0.000007030 49 1 -0.000004346 0.000002335 -0.000013008 50 1 -0.000007766 0.000004080 -0.000009496 51 6 -0.000092593 -0.000172426 -0.000084697 52 7 0.000118568 0.000174400 0.000051306 53 7 -0.000094575 -0.000004578 -0.000102532 54 6 0.000035818 -0.000003134 0.000064187 55 6 -0.000014226 -0.000012815 -0.000011375 56 6 0.000007242 -0.000004903 -0.000015038 57 6 -0.000012585 0.000017399 -0.000014282 58 6 -0.000010958 -0.000014825 0.000001226 59 6 0.000033348 0.000015792 -0.000006659 60 6 -0.000005561 0.000006133 0.000007567 61 6 0.000010806 -0.000008992 0.000036977 62 6 -0.000026825 0.000012788 -0.000024470 63 6 -0.000002941 -0.000004412 -0.000004184 64 6 -0.000003856 0.000001628 -0.000002336 65 6 0.000001160 -0.000008385 -0.000000619 66 1 -0.000005277 0.000013362 0.000002706 67 1 -0.000004411 0.000009364 -0.000006768 68 1 0.000002953 -0.000000681 -0.000011462 69 1 0.000047163 -0.000003923 0.000003793 70 1 -0.000006238 0.000016278 0.000000747 71 1 -0.000002830 0.000011841 0.000006881 72 1 -0.000001005 -0.000004176 0.000006542 73 1 -0.000015445 0.000002537 -0.000048223 74 7 0.000021326 0.000002000 0.000013239 75 6 -0.000010965 -0.000026921 -0.000007561 76 6 0.000031934 0.000048832 0.000045209 77 6 0.000002422 0.000003695 0.000015470 78 6 0.000002249 -0.000005137 -0.000001113 79 6 0.000016201 -0.000007768 -0.000001157 80 6 -0.000009863 0.000036246 0.000009307 81 6 -0.000020253 -0.000034096 -0.000012590 82 6 -0.000006333 0.000013915 0.000024878 83 6 0.000007490 -0.000003379 -0.000023184 84 6 -0.000000225 -0.000005319 -0.000008015 85 6 0.000002348 0.000001564 0.000003871 86 6 0.000013108 0.000009565 -0.000000403 87 1 -0.000017235 -0.000007442 0.000004476 88 1 -0.000010980 -0.000000756 -0.000006353 89 1 0.000000337 0.000000608 -0.000005950 90 1 0.000011373 0.000004621 0.000005749 91 1 -0.000015934 0.000005467 -0.000004802 92 1 -0.000008491 -0.000001922 0.000007177 93 1 0.000002115 -0.000002613 0.000005296 94 1 0.000015858 0.000000938 0.000005592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174400 RMS 0.000034871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216795 RMS 0.000024932 Search for a local minimum. Step number 60 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -7.42D-06 DEPred=-6.16D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.4142D-01 8.4728D-02 Trust test= 1.20D+00 RLast= 2.82D-02 DXMaxT set to 8.47D-02 ITU= 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00004 0.00245 0.00309 0.00459 0.00689 Eigenvalues --- 0.00783 0.01155 0.01208 0.01308 0.01444 Eigenvalues --- 0.01513 0.01611 0.01661 0.01705 0.01749 Eigenvalues --- 0.01768 0.01777 0.01790 0.01827 0.01846 Eigenvalues --- 0.01887 0.01901 0.01903 0.01919 0.01925 Eigenvalues --- 0.01935 0.01936 0.01943 0.01960 0.01969 Eigenvalues --- 0.01984 0.01992 0.02004 0.02032 0.02065 Eigenvalues --- 0.02082 0.02101 0.02114 0.02119 0.02122 Eigenvalues --- 0.02123 0.02124 0.02127 0.02137 0.02140 Eigenvalues --- 0.02143 0.02148 0.02153 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02162 0.02163 0.02163 0.02170 Eigenvalues --- 0.02175 0.02179 0.02184 0.02193 0.02194 Eigenvalues --- 0.02194 0.02195 0.02196 0.02197 0.02199 Eigenvalues --- 0.02203 0.02205 0.02206 0.02209 0.02209 Eigenvalues --- 0.02212 0.02214 0.02216 0.02217 0.02232 Eigenvalues --- 0.02306 0.02341 0.02370 0.02587 0.02779 Eigenvalues --- 0.02805 0.03472 0.04860 0.05005 0.05029 Eigenvalues --- 0.05224 0.06516 0.08025 0.11875 0.13432 Eigenvalues --- 0.14400 0.15440 0.15533 0.15739 0.15819 Eigenvalues --- 0.15932 0.15971 0.15991 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16001 0.16004 Eigenvalues --- 0.16009 0.16014 0.16028 0.16047 0.16074 Eigenvalues --- 0.16130 0.17984 0.20248 0.20835 0.21406 Eigenvalues --- 0.21955 0.21978 0.21998 0.22000 0.22001 Eigenvalues --- 0.22032 0.22125 0.22207 0.22472 0.22596 Eigenvalues --- 0.22605 0.22615 0.22678 0.22705 0.22760 Eigenvalues --- 0.23200 0.23539 0.24040 0.24082 0.24423 Eigenvalues --- 0.24505 0.24512 0.24569 0.24605 0.24765 Eigenvalues --- 0.24818 0.24883 0.24947 0.24978 0.24994 Eigenvalues --- 0.25016 0.25095 0.25203 0.25461 0.25751 Eigenvalues --- 0.26310 0.28639 0.29745 0.32201 0.32794 Eigenvalues --- 0.34296 0.35122 0.35563 0.35564 0.35571 Eigenvalues --- 0.35571 0.35576 0.35580 0.35581 0.35582 Eigenvalues --- 0.35582 0.35583 0.35584 0.35586 0.35587 Eigenvalues --- 0.35590 0.35591 0.35598 0.35604 0.35605 Eigenvalues --- 0.35608 0.35609 0.35610 0.35610 0.35610 Eigenvalues --- 0.35651 0.35702 0.35710 0.35732 0.35785 Eigenvalues --- 0.35894 0.35976 0.36142 0.36298 0.36556 Eigenvalues --- 0.36639 0.36738 0.37634 0.37866 0.38229 Eigenvalues --- 0.38650 0.39672 0.40287 0.40603 0.40666 Eigenvalues --- 0.40843 0.40905 0.41025 0.41349 0.41815 Eigenvalues --- 0.42240 0.42414 0.42707 0.42786 0.42799 Eigenvalues --- 0.42853 0.42907 0.42944 0.42970 0.43076 Eigenvalues --- 0.43353 0.43484 0.43674 0.43753 0.43883 Eigenvalues --- 0.43950 0.44185 0.44386 0.44587 0.44620 Eigenvalues --- 0.44650 0.44734 0.44756 0.45025 0.45078 Eigenvalues --- 0.45841 0.45946 0.45992 0.46076 0.46277 Eigenvalues --- 0.46298 0.46317 0.46369 0.46478 0.46581 Eigenvalues --- 0.46837 0.46937 0.46998 0.47006 0.47044 Eigenvalues --- 0.47058 0.47089 0.47120 0.47305 0.47384 Eigenvalues --- 0.47394 0.47444 0.47469 0.47511 0.47600 Eigenvalues --- 0.48727 0.50947 0.52921 0.59510 1.15647 Eigenvalues --- 1.34651 Eigenvalue 1 is 4.14D-05 Eigenvector: D30 D32 D41 D29 D31 1 -0.27501 -0.23647 0.21754 -0.21676 -0.17821 D42 D38 D45 D19 D28 1 0.17702 0.17268 -0.16398 0.16350 -0.15802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.03843424D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45923 0.00000 0.07704 1.12597 -0.66224 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02018396 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00008497 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66700 0.00005 0.00085 -0.00093 -0.00008 2.66692 R2 2.66706 0.00012 0.00009 0.00086 0.00095 2.66801 R3 2.67132 -0.00003 0.00020 -0.00082 -0.00062 2.67070 R4 2.66087 0.00003 -0.00003 0.00096 0.00092 2.66180 R5 2.66547 0.00004 0.00005 -0.00013 -0.00008 2.66540 R6 2.64056 -0.00006 0.00011 -0.00102 -0.00090 2.63966 R7 2.70282 0.00001 -0.00003 0.00023 0.00020 2.70302 R8 2.64043 -0.00004 -0.00007 -0.00064 -0.00070 2.63972 R9 2.66665 -0.00002 0.00009 -0.00047 -0.00038 2.66627 R10 2.66036 0.00000 -0.00008 0.00063 0.00055 2.66091 R11 2.70272 0.00000 -0.00007 0.00025 0.00018 2.70290 R12 2.66529 0.00001 -0.00017 0.00056 0.00039 2.66569 R13 2.65932 -0.00001 0.00003 0.00008 0.00011 2.65943 R14 2.65469 0.00007 0.00010 0.00189 0.00199 2.65668 R15 2.62955 0.00004 -0.00002 0.00037 0.00035 2.62990 R16 2.66729 0.00002 -0.00001 -0.00038 -0.00039 2.66690 R17 2.62652 0.00001 -0.00001 0.00003 0.00002 2.62654 R18 2.04518 0.00004 0.00000 0.00045 0.00046 2.04564 R19 2.64843 0.00001 -0.00001 0.00011 0.00011 2.64854 R20 2.04779 0.00001 0.00001 0.00009 0.00009 2.04789 R21 2.62342 0.00001 -0.00004 0.00016 0.00012 2.62353 R22 2.04738 0.00001 0.00001 0.00010 0.00011 2.04748 R23 2.63861 0.00001 -0.00000 0.00003 0.00003 2.63863 R24 2.04800 0.00001 0.00001 0.00009 0.00011 2.04811 R25 2.73410 0.00001 -0.00007 0.00017 0.00010 2.73419 R26 2.66720 0.00003 -0.00001 0.00067 0.00066 2.66786 R27 2.63838 0.00001 0.00001 0.00004 0.00005 2.63843 R28 2.62638 0.00008 -0.00005 0.00183 0.00178 2.62816 R29 2.62689 0.00001 0.00002 -0.00006 -0.00004 2.62685 R30 2.04323 0.00006 -0.00013 0.00104 0.00090 2.04413 R31 2.64836 0.00002 -0.00004 0.00015 0.00011 2.64846 R32 2.04775 0.00001 0.00001 0.00002 0.00003 2.04779 R33 2.62424 -0.00000 -0.00001 -0.00040 -0.00040 2.62384 R34 2.04743 0.00001 0.00001 0.00012 0.00013 2.04756 R35 2.04798 0.00001 0.00001 0.00012 0.00013 2.04811 R36 2.17578 0.00022 -0.00007 0.00092 0.00085 2.17663 R37 2.64820 -0.00002 0.00000 -0.00012 -0.00012 2.64808 R38 2.64820 0.00000 0.00002 -0.00024 -0.00022 2.64798 R39 2.62859 0.00001 -0.00004 0.00034 0.00030 2.62889 R40 2.66947 0.00002 -0.00001 0.00026 0.00025 2.66972 R41 2.62715 0.00001 0.00000 0.00009 0.00010 2.62725 R42 2.04601 0.00001 0.00000 0.00016 0.00016 2.04616 R43 2.64941 0.00001 0.00000 0.00012 0.00012 2.64954 R44 2.04782 0.00001 0.00001 0.00010 0.00011 2.04793 R45 2.62438 0.00001 -0.00001 0.00016 0.00015 2.62454 R46 2.04738 0.00001 0.00001 0.00009 0.00010 2.04749 R47 2.63891 0.00001 0.00000 0.00008 0.00008 2.63899 R48 2.04809 0.00001 0.00001 0.00009 0.00010 2.04818 R49 2.73599 -0.00000 -0.00003 0.00024 0.00021 2.73619 R50 2.66934 0.00002 0.00000 0.00025 0.00025 2.66960 R51 2.63895 0.00001 -0.00000 0.00005 0.00005 2.63900 R52 2.62865 0.00002 0.00001 0.00023 0.00024 2.62890 R53 2.62714 0.00001 0.00000 0.00010 0.00010 2.62724 R54 2.04604 0.00001 -0.00001 0.00025 0.00024 2.04628 R55 2.64944 0.00001 -0.00001 0.00016 0.00015 2.64959 R56 2.04783 0.00001 0.00001 0.00010 0.00011 2.04794 R57 2.62441 0.00001 -0.00001 0.00014 0.00013 2.62454 R58 2.04738 0.00001 0.00001 0.00009 0.00010 2.04749 R59 2.04809 0.00001 0.00001 0.00008 0.00009 2.04818 R60 2.17578 0.00022 -0.00007 0.00094 0.00087 2.17665 R61 2.65500 -0.00001 0.00009 0.00206 0.00215 2.65715 R62 2.65954 0.00002 0.00015 -0.00011 0.00005 2.65959 R63 2.62639 -0.00005 -0.00003 0.00156 0.00153 2.62792 R64 2.66752 -0.00000 0.00003 0.00080 0.00083 2.66835 R65 2.62693 0.00000 0.00001 0.00009 0.00010 2.62703 R66 2.04285 -0.00001 -0.00011 0.00036 0.00025 2.04310 R67 2.64819 0.00003 -0.00007 0.00008 0.00000 2.64820 R68 2.04776 0.00001 0.00001 0.00003 0.00004 2.04780 R69 2.62416 -0.00000 0.00002 -0.00043 -0.00041 2.62375 R70 2.04742 0.00001 0.00001 0.00011 0.00012 2.04754 R71 2.63832 0.00001 0.00001 0.00001 0.00001 2.63833 R72 2.04800 0.00002 0.00001 0.00013 0.00014 2.04815 R73 2.73398 -0.00001 -0.00010 0.00034 0.00023 2.73421 R74 2.66695 0.00003 -0.00006 -0.00068 -0.00073 2.66621 R75 2.63860 0.00000 0.00000 0.00002 0.00002 2.63862 R76 2.62950 0.00003 0.00002 0.00006 0.00009 2.62958 R77 2.62662 0.00001 0.00002 -0.00001 0.00001 2.62663 R78 2.04530 0.00002 0.00000 0.00054 0.00054 2.04584 R79 2.64835 0.00001 -0.00000 0.00011 0.00011 2.64846 R80 2.04778 0.00001 0.00001 0.00006 0.00007 2.04785 R81 2.62345 0.00000 -0.00002 0.00015 0.00013 2.62358 R82 2.04737 0.00001 0.00001 0.00009 0.00010 2.04748 R83 2.04800 0.00001 0.00001 0.00009 0.00010 2.04810 R84 2.65799 -0.00001 0.00013 -0.00037 -0.00024 2.65775 R85 2.65756 0.00001 0.00025 -0.00050 -0.00025 2.65731 R86 2.62847 0.00003 0.00011 0.00010 0.00021 2.62867 R87 2.66739 0.00000 -0.00010 0.00027 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0.00000 -0.00017 -0.00016 0.01028 D186 -3.12029 -0.00001 0.00003 0.00081 0.00083 -3.11946 D187 3.14048 -0.00000 -0.00003 -0.00096 -0.00099 3.13949 D188 0.00975 -0.00000 -0.00001 0.00001 0.00000 0.00975 D189 0.01178 -0.00000 -0.00000 0.00136 0.00136 0.01314 D190 -3.08928 -0.00002 -0.00003 0.00106 0.00103 -3.08824 D191 -3.14065 -0.00000 -0.00002 0.00038 0.00036 -3.14028 D192 0.04148 -0.00001 -0.00005 0.00008 0.00004 0.04152 D193 -0.00443 -0.00000 0.00005 -0.00002 0.00004 -0.00440 D194 -3.13925 -0.00000 -0.00009 0.00046 0.00037 -3.13888 D195 3.10026 0.00001 0.00008 0.00025 0.00033 3.10059 D196 -0.03456 0.00001 -0.00006 0.00074 0.00067 -0.03389 D197 0.02496 0.00000 0.00010 0.00205 0.00215 0.02711 D198 -3.13419 0.00001 -0.00011 -0.00049 -0.00061 -3.13480 D199 -3.12231 0.00000 0.00022 0.00165 0.00187 -3.12044 D200 0.00173 0.00001 0.00001 -0.00090 -0.00090 0.00083 D201 3.12883 -0.00000 0.00013 0.00003 0.00017 3.12899 D202 -0.01065 -0.00000 0.00014 -0.00068 -0.00054 -0.01119 D203 -0.00532 -0.00000 -0.00003 0.00057 0.00054 -0.00478 D204 3.13839 -0.00000 -0.00002 -0.00015 -0.00017 3.13822 D205 3.12377 0.00000 -0.00023 -0.00247 -0.00270 3.12108 D206 -0.01620 -0.00001 -0.00021 -0.00311 -0.00332 -0.01952 D207 0.00375 -0.00001 0.00003 0.00064 0.00068 0.00442 D208 -3.13622 -0.00003 0.00005 -0.00000 0.00005 -3.13617 D209 -0.00568 0.00000 -0.00005 -0.00008 -0.00013 -0.00581 D210 3.13701 -0.00000 -0.00000 -0.00077 -0.00078 3.13623 D211 3.13430 0.00002 -0.00007 0.00056 0.00049 3.13480 D212 -0.00619 0.00001 -0.00002 -0.00014 -0.00016 -0.00635 D213 0.00216 0.00000 0.00003 -0.00023 -0.00021 0.00196 D214 -3.13954 -0.00000 0.00001 -0.00038 -0.00037 -3.13992 D215 -3.14053 0.00001 -0.00002 0.00047 0.00045 -3.14009 D216 0.00094 0.00000 -0.00004 0.00032 0.00028 0.00123 D217 0.00346 -0.00001 0.00001 -0.00002 -0.00000 0.00345 D218 -3.14026 -0.00001 0.00000 0.00069 0.00070 -3.13956 D219 -3.13802 0.00000 0.00003 0.00013 0.00016 -3.13786 D220 0.00145 -0.00000 0.00002 0.00084 0.00087 0.00232 D221 0.03902 0.00002 0.00039 0.00403 0.00441 0.04344 D222 3.14002 -0.00001 0.00002 -0.00227 -0.00225 3.13777 D223 -3.10039 0.00004 0.00053 0.00098 0.00150 -3.09889 D224 0.00061 0.00001 0.00016 -0.00532 -0.00516 -0.00456 D225 -3.14107 0.00000 0.00003 0.00041 0.00044 -3.14063 D226 0.03824 0.00001 0.00040 0.00373 0.00413 0.04237 D227 -0.00167 -0.00002 -0.00011 0.00347 0.00336 0.00170 D228 -3.10554 -0.00001 0.00026 0.00679 0.00705 -3.09849 D229 3.11850 -0.00001 0.00000 -0.00447 -0.00447 3.11404 D230 -0.01404 -0.00001 0.00028 -0.00246 -0.00217 -0.01622 D231 0.02194 0.00002 0.00040 0.00255 0.00295 0.02488 D232 -3.11061 0.00001 0.00068 0.00456 0.00524 -3.10537 D233 -3.12581 0.00000 -0.00011 0.00271 0.00261 -3.12320 D234 0.00065 -0.00000 -0.00015 0.00506 0.00491 0.00556 D235 -0.02086 -0.00002 -0.00044 -0.00300 -0.00344 -0.02430 D236 3.10560 -0.00002 -0.00048 -0.00066 -0.00114 3.10447 D237 -0.00778 -0.00000 -0.00010 -0.00027 -0.00037 -0.00815 D238 3.13732 -0.00001 -0.00005 0.00023 0.00018 3.13750 D239 3.12487 0.00000 -0.00038 -0.00225 -0.00263 3.12224 D240 -0.01322 -0.00000 -0.00032 -0.00175 -0.00208 -0.01529 D241 -0.00764 -0.00001 -0.00017 -0.00157 -0.00175 -0.00938 D242 3.14126 -0.00000 -0.00008 -0.00053 -0.00060 3.14065 D243 3.13043 -0.00001 -0.00023 -0.00207 -0.00230 3.12814 D244 -0.00386 0.00000 -0.00013 -0.00103 -0.00115 -0.00501 D245 0.00894 0.00000 0.00014 0.00113 0.00127 0.01021 D246 -3.12733 0.00001 0.00024 -0.00054 -0.00030 -3.12763 D247 -3.13997 -0.00000 0.00004 0.00008 0.00012 -3.13985 D248 0.00694 0.00000 0.00014 -0.00159 -0.00145 0.00549 D249 0.00493 0.00001 0.00016 0.00110 0.00125 0.00618 D250 -3.11684 0.00001 0.00020 -0.00197 -0.00176 -3.11860 D251 3.14121 0.00000 0.00006 0.00276 0.00282 -3.13915 D252 0.01945 0.00001 0.00011 -0.00030 -0.00019 0.01925 D253 -0.00165 -0.00001 0.00008 -0.00289 -0.00281 -0.00446 D254 3.12456 0.00000 0.00013 -0.00168 -0.00155 3.12302 D255 3.12193 -0.00001 0.00004 -0.00011 -0.00007 3.12186 D256 -0.03504 -0.00000 0.00009 0.00109 0.00119 -0.03385 D257 0.00205 0.00002 0.00002 -0.00034 -0.00033 0.00172 D258 3.10961 0.00001 -0.00030 -0.00337 -0.00368 3.10593 D259 -3.12662 0.00001 -0.00003 -0.00136 -0.00139 -3.12801 D260 -0.01906 -0.00000 -0.00035 -0.00439 -0.00474 -0.02380 D261 -3.12056 -0.00001 0.00006 0.00022 0.00027 -3.12029 D262 0.01647 -0.00001 -0.00000 0.00072 0.00072 0.01720 D263 0.00410 0.00000 0.00012 0.00154 0.00166 0.00576 D264 3.14114 0.00000 0.00006 0.00205 0.00211 -3.13994 D265 3.12021 -0.00001 -0.00008 0.00014 0.00005 3.12027 D266 -0.01230 -0.00001 0.00020 0.00075 0.00095 -0.01135 D267 0.02045 0.00000 0.00032 0.00384 0.00416 0.02461 D268 -3.11207 0.00000 0.00060 0.00446 0.00506 -3.10701 D269 -0.00754 0.00000 -0.00008 -0.00056 -0.00064 -0.00818 D270 3.13756 -0.00000 -0.00004 -0.00081 -0.00085 3.13672 D271 3.12508 0.00000 -0.00036 -0.00117 -0.00153 3.12355 D272 -0.01300 0.00000 -0.00031 -0.00142 -0.00173 -0.01474 D273 -0.00694 -0.00000 -0.00015 -0.00220 -0.00234 -0.00929 D274 3.14134 -0.00000 -0.00007 -0.00022 -0.00029 3.14106 D275 3.13112 0.00000 -0.00019 -0.00195 -0.00214 3.12899 D276 -0.00377 0.00000 -0.00011 0.00003 -0.00008 -0.00385 D277 0.00856 -0.00000 0.00012 0.00166 0.00179 0.01034 D278 -3.12847 -0.00000 0.00018 0.00115 0.00133 -3.12713 D279 -3.13975 -0.00000 0.00005 -0.00032 -0.00028 -3.14003 D280 0.00641 -0.00000 0.00010 -0.00083 -0.00073 0.00568 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.087895 0.001800 NO RMS Displacement 0.020202 0.001200 NO Predicted change in Energy=-4.830657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664454 -0.003829 -0.008607 2 6 0 -0.044140 1.199335 -0.213500 3 6 0 -1.452460 1.185672 -0.235723 4 6 0 -2.169695 0.009190 -0.006281 5 6 0 -1.463655 -1.172684 0.230268 6 6 0 -0.055965 -1.198449 0.208648 7 7 0 0.599405 -2.423479 0.452862 8 6 0 0.535814 -3.569688 -0.361191 9 6 0 -0.066340 -3.742653 -1.603883 10 6 0 0.042005 -4.990535 -2.206283 11 6 0 0.738371 -6.039918 -1.591299 12 6 0 1.340018 -5.859026 -0.353270 13 6 0 1.238534 -4.615744 0.274119 14 6 0 1.719036 -4.101177 1.538154 15 6 0 1.297414 -2.756754 1.626802 16 6 0 1.532772 -1.988542 2.762002 17 6 0 2.236496 -2.578341 3.805648 18 6 0 2.686782 -3.903076 3.724756 19 6 0 2.426921 -4.671496 2.597872 20 1 0 2.758523 -5.701965 2.544669 21 1 0 3.233493 -4.333055 4.555563 22 1 0 2.437067 -1.999732 4.699663 23 1 0 1.182106 -0.968072 2.837921 24 1 0 1.879833 -6.670010 0.121656 25 1 0 0.806052 -7.000013 -2.088862 26 1 0 -0.422778 -5.151071 -3.171995 27 1 0 -0.601903 -2.938920 -2.092758 28 6 0 -2.195384 -2.354275 0.568226 29 7 0 -2.798134 -3.290274 0.863675 30 7 0 -3.580601 0.014552 -0.012583 31 6 0 -4.402284 0.425323 1.045603 32 6 0 -4.046001 0.897192 2.304848 33 6 0 -5.074390 1.231716 3.178569 34 6 0 -6.419786 1.095495 2.808210 35 6 0 -6.765510 0.617682 1.550809 36 6 0 -5.751337 0.275522 0.653825 37 6 0 -5.745845 -0.247648 -0.696274 38 6 0 -4.393662 -0.397584 -1.076813 39 6 0 -4.026812 -0.871779 -2.332147 40 6 0 -5.047866 -1.207770 -3.213863 41 6 0 -6.396311 -1.070730 -2.854976 42 6 0 -6.752508 -0.591053 -1.601210 43 1 0 -7.796066 -0.482698 -1.329226 44 1 0 -7.167454 -1.341119 -3.566428 45 1 0 -4.793122 -1.581267 -4.198777 46 1 0 -2.987376 -0.976794 -2.616922 47 1 0 -7.806752 0.509421 1.270045 48 1 0 -7.196840 1.364695 3.513658 49 1 0 -4.827858 1.603117 4.166360 50 1 0 -3.009091 1.000877 2.598931 51 6 0 -2.173938 2.375115 -0.568392 52 7 0 -2.768760 3.317928 -0.858238 53 7 0 0.619438 2.425427 -0.427470 54 6 0 1.321719 2.795325 -1.588119 55 6 0 1.560801 2.064830 -2.747035 56 6 0 2.268506 2.687553 -3.768761 57 6 0 2.719139 4.008560 -3.643490 58 6 0 2.455060 4.740287 -2.493456 59 6 0 1.743096 4.136457 -1.455327 60 6 0 1.257663 4.611391 -0.177727 61 6 0 0.552631 3.546125 0.421251 62 6 0 -0.052936 3.678338 1.667094 63 6 0 0.053368 4.906169 2.309822 64 6 0 0.751118 5.974866 1.730814 65 6 0 1.356805 5.833918 0.489538 66 1 0 1.897956 6.659849 0.042729 67 1 0 0.816569 6.918634 2.258965 68 1 0 -0.414088 5.035589 3.278888 69 1 0 -0.589584 2.859036 2.128402 70 1 0 2.786365 5.768526 -2.405966 71 1 0 3.268933 4.464980 -4.457987 72 1 0 2.471399 2.138044 -4.680449 73 1 0 1.208997 1.048478 -2.857349 74 7 0 2.077571 -0.015279 -0.026402 75 6 0 2.881500 -0.650083 -0.990110 76 6 0 2.509857 -1.348336 -2.134357 77 6 0 3.520401 -1.855030 -2.942847 78 6 0 4.872473 -1.664058 -2.627199 79 6 0 5.237868 -0.948432 -1.495274 80 6 0 4.238461 -0.431636 -0.668250 81 6 0 4.266414 0.359942 0.541225 82 6 0 2.925484 0.601213 0.910801 83 6 0 2.606782 1.306781 2.066340 84 6 0 3.653758 1.797204 2.837582 85 6 0 4.990388 1.583149 2.474469 86 6 0 5.303292 0.860349 1.331373 87 1 0 6.336575 0.682593 1.056495 88 1 0 5.783781 1.979219 3.097147 89 1 0 3.427386 2.353709 3.739549 90 1 0 1.580901 1.465600 2.368006 91 1 0 6.283168 -0.788995 -1.256966 92 1 0 5.636504 -2.072682 -3.277851 93 1 0 3.252993 -2.405574 -3.837191 94 1 0 1.471619 -1.488750 -2.400847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531793 0.0437453 0.0332221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.4359592660 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.4178613512 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000695 -0.000620 0.000686 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160747200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2484 2419. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-15 for 5968 5931. Error on total polarization charges = 0.09877 SCF Done: E(RB3LYP) = -2482.49738693 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236424 -0.000299980 -0.000062331 2 6 0.000116182 -0.000324770 -0.000113373 3 6 -0.000601812 0.000421811 0.000093679 4 6 0.000241005 -0.000011724 0.000064416 5 6 -0.000548038 -0.000468421 0.000087584 6 6 0.000030716 0.000049838 -0.000107339 7 7 0.000128743 0.000298200 -0.000303273 8 6 -0.000101679 0.000097677 0.000038571 9 6 0.000006137 0.000169313 0.000046106 10 6 0.000045255 -0.000006622 -0.000032086 11 6 -0.000010218 0.000030680 -0.000023290 12 6 -0.000056667 -0.000019025 0.000061608 13 6 0.000005040 -0.000034172 -0.000087787 14 6 0.000032870 0.000125073 -0.000015361 15 6 -0.000133098 0.000016551 0.000050904 16 6 0.000243701 -0.000037310 0.000293578 17 6 -0.000075395 -0.000151605 0.000020301 18 6 -0.000013772 0.000068322 -0.000077948 19 6 0.000082478 -0.000085645 0.000016570 20 1 0.000007991 0.000030410 0.000018632 21 1 0.000002786 0.000031851 0.000024273 22 1 0.000017983 0.000012551 0.000009659 23 1 0.000066016 -0.000380592 0.000295664 24 1 0.000040406 0.000002054 0.000010420 25 1 0.000001615 0.000028498 -0.000012321 26 1 -0.000032869 -0.000000548 -0.000008196 27 1 -0.000122532 -0.000114348 -0.000044650 28 6 0.000665971 -0.000327533 -0.000410684 29 7 -0.000583371 0.000555011 0.000260247 30 7 0.000104716 -0.000032074 -0.000089880 31 6 0.000063023 0.000167148 0.000060554 32 6 0.000048540 -0.000039498 0.000058761 33 6 0.000013373 -0.000069611 -0.000000646 34 6 -0.000005112 0.000029902 0.000039226 35 6 -0.000003100 -0.000059384 -0.000047419 36 6 -0.000044097 -0.000092896 -0.000049732 37 6 -0.000052282 0.000110659 0.000042317 38 6 0.000064029 -0.000200642 -0.000058089 39 6 0.000030026 0.000009050 -0.000013410 40 6 0.000021492 0.000063643 0.000000595 41 6 -0.000017467 -0.000027616 -0.000024976 42 6 0.000004308 0.000072883 0.000046880 43 1 -0.000019243 -0.000015045 -0.000000309 44 1 -0.000019052 0.000002848 -0.000020247 45 1 0.000008779 0.000001019 -0.000027588 46 1 0.000071514 0.000047054 -0.000024891 47 1 -0.000020990 0.000015649 -0.000003762 48 1 -0.000019454 -0.000001544 0.000019331 49 1 0.000006517 0.000006200 0.000029894 50 1 0.000050765 -0.000024379 0.000031421 51 6 0.000573512 0.000488248 0.000176733 52 7 -0.000606480 -0.000580769 -0.000187599 53 7 0.000094279 0.000154064 0.000591180 54 6 0.000027192 -0.000013335 -0.000116302 55 6 0.000181349 0.000044681 -0.000412026 56 6 -0.000050158 0.000087282 -0.000086356 57 6 -0.000026362 -0.000026987 0.000114486 58 6 0.000064457 0.000100604 -0.000046952 59 6 0.000056099 -0.000146783 -0.000039298 60 6 -0.000030695 0.000075106 0.000139436 61 6 -0.000263232 -0.000304056 -0.000100927 62 6 0.000046999 -0.000158885 -0.000076022 63 6 0.000052095 0.000012212 0.000038096 64 6 -0.000008487 -0.000007263 0.000024972 65 6 -0.000059014 0.000036954 -0.000038315 66 1 0.000033800 0.000000793 -0.000007552 67 1 -0.000012710 -0.000026121 0.000011898 68 1 -0.000029731 0.000000302 0.000005033 69 1 -0.000039369 0.000204404 0.000078299 70 1 0.000007448 -0.000028155 -0.000020781 71 1 0.000001016 -0.000030717 -0.000019887 72 1 0.000026645 -0.000019905 -0.000014137 73 1 -0.000070225 0.000121963 -0.000314008 74 7 -0.000063538 -0.000274836 -0.000296392 75 6 0.000006146 0.000638798 0.000357384 76 6 0.000059197 0.000222424 0.000211164 77 6 -0.000056775 -0.000004138 -0.000045452 78 6 0.000029349 0.000077090 0.000047062 79 6 -0.000021112 -0.000124812 -0.000075747 80 6 0.000028828 -0.000313503 -0.000251685 81 6 0.000022154 0.000179361 0.000207252 82 6 0.000096909 -0.000139014 -0.000171169 83 6 -0.000033405 0.000122566 0.000191912 84 6 -0.000008571 0.000032522 0.000091962 85 6 -0.000026472 -0.000138120 -0.000051492 86 6 -0.000080365 0.000080671 -0.000018807 87 1 0.000029581 -0.000014926 -0.000037551 88 1 0.000011496 -0.000000400 0.000027717 89 1 -0.000002323 -0.000024952 -0.000001483 90 1 -0.000040275 0.000162374 0.000191244 91 1 0.000039300 0.000047356 0.000052529 92 1 0.000016783 0.000007725 -0.000012243 93 1 0.000001335 -0.000016742 -0.000024920 94 1 0.000045184 -0.000141986 -0.000152859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665971 RMS 0.000164443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836379 RMS 0.000136338 Search for a local minimum. Step number 61 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 1.85D-05 DEPred=-4.83D-06 R=-3.84D+00 Trust test=-3.84D+00 RLast= 4.57D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 ITU= 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00006 0.00314 0.00663 0.00769 0.00935 Eigenvalues --- 0.00970 0.01193 0.01257 0.01391 0.01510 Eigenvalues --- 0.01617 0.01642 0.01658 0.01734 0.01769 Eigenvalues --- 0.01773 0.01792 0.01813 0.01847 0.01873 Eigenvalues --- 0.01886 0.01901 0.01906 0.01917 0.01924 Eigenvalues --- 0.01935 0.01938 0.01954 0.01967 0.01977 Eigenvalues --- 0.01990 0.01994 0.02008 0.02033 0.02059 Eigenvalues --- 0.02075 0.02094 0.02113 0.02122 0.02122 Eigenvalues --- 0.02124 0.02125 0.02126 0.02136 0.02144 Eigenvalues --- 0.02144 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02166 0.02171 Eigenvalues --- 0.02175 0.02178 0.02187 0.02193 0.02194 Eigenvalues --- 0.02194 0.02195 0.02197 0.02197 0.02199 Eigenvalues --- 0.02203 0.02205 0.02206 0.02208 0.02209 Eigenvalues --- 0.02215 0.02215 0.02217 0.02222 0.02228 Eigenvalues --- 0.02327 0.02347 0.02390 0.02489 0.02639 Eigenvalues --- 0.03220 0.03372 0.04994 0.05036 0.05205 Eigenvalues --- 0.06387 0.06679 0.09102 0.11732 0.13324 Eigenvalues --- 0.14806 0.15392 0.15694 0.15767 0.15818 Eigenvalues --- 0.15950 0.15968 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16007 0.16015 0.16031 0.16043 0.16081 Eigenvalues --- 0.16201 0.18338 0.20605 0.20787 0.21456 Eigenvalues --- 0.21968 0.21987 0.21996 0.22000 0.22001 Eigenvalues --- 0.22036 0.22104 0.22291 0.22483 0.22599 Eigenvalues --- 0.22610 0.22617 0.22669 0.22731 0.22779 Eigenvalues --- 0.23290 0.23730 0.24059 0.24353 0.24446 Eigenvalues --- 0.24507 0.24569 0.24575 0.24691 0.24747 Eigenvalues --- 0.24857 0.24895 0.24974 0.24992 0.24998 Eigenvalues --- 0.25008 0.25111 0.25411 0.25605 0.25948 Eigenvalues --- 0.26132 0.27753 0.30720 0.31352 0.33878 Eigenvalues --- 0.33999 0.35536 0.35562 0.35564 0.35571 Eigenvalues --- 0.35572 0.35577 0.35580 0.35582 0.35582 Eigenvalues --- 0.35582 0.35583 0.35584 0.35586 0.35589 Eigenvalues --- 0.35591 0.35596 0.35603 0.35605 0.35606 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35635 Eigenvalues --- 0.35687 0.35698 0.35704 0.35783 0.35894 Eigenvalues --- 0.35932 0.35978 0.36121 0.36320 0.36541 Eigenvalues --- 0.36666 0.36775 0.37042 0.37703 0.38358 Eigenvalues --- 0.38968 0.39860 0.40246 0.40526 0.40626 Eigenvalues --- 0.40840 0.40889 0.41207 0.41602 0.41868 Eigenvalues --- 0.42255 0.42412 0.42730 0.42766 0.42816 Eigenvalues --- 0.42821 0.42901 0.42923 0.42953 0.43028 Eigenvalues --- 0.43271 0.43444 0.43654 0.43769 0.43831 Eigenvalues --- 0.43976 0.44085 0.44398 0.44532 0.44608 Eigenvalues --- 0.44630 0.44663 0.44892 0.44999 0.45033 Eigenvalues --- 0.45448 0.45741 0.45997 0.46047 0.46182 Eigenvalues --- 0.46304 0.46310 0.46347 0.46366 0.46520 Eigenvalues --- 0.46730 0.46925 0.46959 0.46999 0.47032 Eigenvalues --- 0.47046 0.47067 0.47078 0.47223 0.47348 Eigenvalues --- 0.47397 0.47432 0.47463 0.47528 0.47635 Eigenvalues --- 0.48390 0.49812 0.53862 0.59588 1.18599 Eigenvalues --- 1.34649 Eigenvalue 1 is 5.53D-05 Eigenvector: D19 D17 D41 D46 D42 1 0.29981 0.25560 0.24837 -0.23701 0.23064 D45 D38 D30 D161 D40 1 -0.21683 0.21619 -0.19727 -0.19367 0.16728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.12092498D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 19 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36447 0.05037 0.00000 0.00000 0.14553 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.43963 Iteration 1 RMS(Cart)= 0.03927050 RMS(Int)= 0.00015870 Iteration 2 RMS(Cart)= 0.00046143 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66692 -0.00040 0.00014 -0.00824 -0.00810 2.65882 R2 2.66801 -0.00017 -0.00038 -0.00401 -0.00439 2.66362 R3 2.67070 -0.00005 0.00041 -0.00125 -0.00083 2.66987 R4 2.66180 -0.00040 -0.00066 -0.00045 -0.00110 2.66069 R5 2.66540 0.00001 -0.00009 0.00308 0.00299 2.66838 R6 2.63966 0.00040 0.00056 -0.00004 0.00052 2.64017 R7 2.70302 -0.00010 -0.00020 0.00141 0.00122 2.70424 R8 2.63972 0.00038 0.00044 0.00145 0.00188 2.64160 R9 2.66627 0.00029 0.00044 -0.00088 -0.00044 2.66583 R10 2.66091 -0.00017 -0.00034 -0.00133 -0.00168 2.65923 R11 2.70290 -0.00011 -0.00017 0.00157 0.00139 2.70430 R12 2.66569 -0.00018 -0.00042 0.00190 0.00148 2.66716 R13 2.65943 -0.00006 0.00002 -0.00023 -0.00019 2.65924 R14 2.65668 -0.00047 -0.00109 -0.00098 -0.00205 2.65463 R15 2.62990 -0.00008 -0.00026 -0.00115 -0.00141 2.62849 R16 2.66690 0.00008 0.00020 -0.00109 -0.00089 2.66601 R17 2.62654 -0.00002 -0.00003 -0.00032 -0.00035 2.62619 R18 2.04564 -0.00017 -0.00033 -0.00067 -0.00100 2.04464 R19 2.64854 -0.00002 -0.00011 0.00014 0.00002 2.64856 R20 2.04789 -0.00003 -0.00007 -0.00039 -0.00046 2.04743 R21 2.62353 -0.00007 -0.00008 0.00031 0.00023 2.62376 R22 2.04748 -0.00003 -0.00008 -0.00043 -0.00051 2.04697 R23 2.63863 -0.00002 -0.00004 -0.00029 -0.00033 2.63830 R24 2.04811 -0.00002 -0.00008 -0.00062 -0.00070 2.04741 R25 2.73419 -0.00012 -0.00008 0.00045 0.00033 2.73453 R26 2.66786 -0.00021 -0.00041 -0.00090 -0.00131 2.66655 R27 2.63843 -0.00001 -0.00006 -0.00039 -0.00045 2.63798 R28 2.62816 -0.00080 -0.00110 -0.00128 -0.00238 2.62578 R29 2.62685 0.00003 0.00005 -0.00030 -0.00025 2.62659 R30 2.04413 -0.00035 -0.00059 0.00039 -0.00020 2.04393 R31 2.64846 -0.00008 -0.00014 0.00024 0.00010 2.64856 R32 2.04779 -0.00000 -0.00003 -0.00054 -0.00058 2.04721 R33 2.62384 0.00007 0.00026 0.00023 0.00048 2.62432 R34 2.04756 -0.00003 -0.00009 -0.00035 -0.00045 2.04711 R35 2.04811 -0.00003 -0.00010 -0.00057 -0.00067 2.04744 R36 2.17663 -0.00082 -0.00055 -0.00249 -0.00305 2.17358 R37 2.64808 0.00001 -0.00002 -0.00094 -0.00096 2.64712 R38 2.64798 0.00006 0.00006 -0.00063 -0.00057 2.64742 R39 2.62889 -0.00014 -0.00020 -0.00040 -0.00060 2.62829 R40 2.66972 -0.00005 -0.00013 -0.00013 -0.00026 2.66946 R41 2.62725 -0.00003 -0.00006 -0.00031 -0.00037 2.62688 R42 2.04616 -0.00006 -0.00010 -0.00026 -0.00035 2.04581 R43 2.64954 -0.00006 -0.00009 -0.00030 -0.00040 2.64914 R44 2.04793 -0.00003 -0.00008 -0.00055 -0.00063 2.04730 R45 2.62454 -0.00008 -0.00011 0.00009 -0.00002 2.62452 R46 2.04749 -0.00003 -0.00008 -0.00040 -0.00047 2.04701 R47 2.63899 -0.00003 -0.00006 -0.00027 -0.00033 2.63866 R48 2.04818 -0.00002 -0.00007 -0.00047 -0.00054 2.04765 R49 2.73619 -0.00010 -0.00015 0.00067 0.00052 2.73671 R50 2.66960 -0.00006 -0.00015 -0.00039 -0.00054 2.66906 R51 2.63900 -0.00002 -0.00003 -0.00026 -0.00028 2.63871 R52 2.62890 -0.00009 -0.00016 -0.00045 -0.00061 2.62828 R53 2.62724 -0.00003 -0.00007 -0.00037 -0.00044 2.62679 R54 2.04628 -0.00008 -0.00017 -0.00017 -0.00034 2.04594 R55 2.64959 -0.00007 -0.00011 -0.00010 -0.00021 2.64937 R56 2.04794 -0.00003 -0.00008 -0.00057 -0.00065 2.04729 R57 2.62454 -0.00007 -0.00009 -0.00007 -0.00017 2.62437 R58 2.04749 -0.00003 -0.00008 -0.00041 -0.00049 2.04700 R59 2.04818 -0.00002 -0.00007 -0.00045 -0.00052 2.04766 R60 2.17665 -0.00084 -0.00057 -0.00251 -0.00309 2.17356 R61 2.65715 -0.00076 -0.00130 0.00097 -0.00033 2.65682 R62 2.65959 -0.00004 -0.00006 -0.00115 -0.00121 2.65838 R63 2.62792 -0.00079 -0.00089 0.00119 0.00030 2.62822 R64 2.66835 -0.00027 -0.00053 0.00066 0.00013 2.66848 R65 2.62703 -0.00002 -0.00007 -0.00082 -0.00089 2.62613 R66 2.04310 -0.00016 -0.00004 -0.00011 -0.00015 2.04294 R67 2.64820 -0.00000 -0.00004 -0.00015 -0.00020 2.64800 R68 2.04780 -0.00000 -0.00004 -0.00057 -0.00061 2.04719 R69 2.62375 0.00010 0.00027 -0.00038 -0.00011 2.62365 R70 2.04754 -0.00003 -0.00008 -0.00030 -0.00039 2.04715 R71 2.63833 -0.00001 -0.00002 0.00014 0.00012 2.63845 R72 2.04815 -0.00003 -0.00011 -0.00053 -0.00064 2.04751 R73 2.73421 -0.00017 -0.00014 0.00015 -0.00000 2.73421 R74 2.66621 0.00018 0.00052 -0.00136 -0.00085 2.66537 R75 2.63862 -0.00002 -0.00004 -0.00031 -0.00035 2.63827 R76 2.62958 -0.00001 -0.00008 -0.00134 -0.00141 2.62817 R77 2.62663 0.00001 -0.00002 -0.00022 -0.00023 2.62640 R78 2.04584 -0.00021 -0.00036 -0.00057 -0.00094 2.04491 R79 2.64846 -0.00000 -0.00011 -0.00019 -0.00030 2.64816 R80 2.04785 -0.00002 -0.00005 -0.00043 -0.00048 2.04737 R81 2.62358 -0.00008 -0.00008 0.00033 0.00025 2.62383 R82 2.04748 -0.00003 -0.00008 -0.00046 -0.00054 2.04694 R83 2.04810 -0.00002 -0.00008 -0.00059 -0.00067 2.04743 R84 2.65775 -0.00017 0.00041 -0.00161 -0.00121 2.65654 R85 2.65731 -0.00008 0.00023 -0.00323 -0.00300 2.65431 R86 2.62867 -0.00002 -0.00010 -0.00127 -0.00137 2.62730 R87 2.66756 -0.00010 -0.00010 -0.00079 -0.00090 2.66667 R88 2.62638 -0.00002 -0.00009 -0.00073 -0.00081 2.62556 R89 2.04289 0.00002 -0.00017 -0.00013 -0.00030 2.04259 R90 2.64845 -0.00003 -0.00023 0.00074 0.00051 2.64896 R91 2.04794 -0.00001 -0.00003 -0.00017 -0.00021 2.04773 R92 2.62317 -0.00001 -0.00015 -0.00000 -0.00015 2.62302 R93 2.04760 -0.00002 -0.00007 -0.00041 -0.00048 2.04712 R94 2.63877 -0.00002 -0.00004 0.00019 0.00015 2.63892 R95 2.04830 -0.00004 -0.00013 -0.00067 -0.00080 2.04750 R96 2.73208 -0.00006 -0.00035 0.00088 0.00053 2.73261 R97 2.66772 0.00007 -0.00003 -0.00038 -0.00040 2.66732 R98 2.63876 0.00004 0.00004 -0.00035 -0.00031 2.63845 R99 2.62846 -0.00023 -0.00034 -0.00007 -0.00041 2.62805 R100 2.62630 -0.00001 0.00001 -0.00066 -0.00065 2.62565 R101 2.04288 -0.00007 -0.00029 0.00013 -0.00015 2.04273 R102 2.64848 -0.00000 -0.00018 0.00004 -0.00014 2.64834 R103 2.04797 -0.00001 -0.00004 -0.00014 -0.00018 2.04779 R104 2.62326 -0.00008 -0.00013 0.00035 0.00022 2.62348 R105 2.04760 -0.00002 -0.00008 -0.00039 -0.00046 2.04714 R106 2.04827 -0.00004 -0.00012 -0.00084 -0.00096 2.04731 A1 2.08002 0.00012 -0.00024 -0.00007 -0.00031 2.07972 A2 2.10263 -0.00059 0.00006 -0.00287 -0.00280 2.09983 A3 2.10052 0.00046 0.00018 0.00291 0.00309 2.10360 A4 2.08982 0.00019 0.00037 0.00203 0.00239 2.09221 A5 2.12575 -0.00029 0.00005 -0.00827 -0.00824 2.11750 A6 2.06738 0.00009 -0.00050 0.00607 0.00554 2.07292 A7 2.11643 -0.00007 0.00005 -0.00031 -0.00025 2.11617 A8 2.09430 -0.00016 -0.00070 -0.00528 -0.00598 2.08831 A9 2.07098 0.00023 0.00060 0.00574 0.00634 2.07731 A10 2.07247 -0.00021 -0.00059 -0.00289 -0.00349 2.06898 A11 2.10543 0.00018 0.00048 0.00122 0.00171 2.10713 A12 2.10529 0.00004 0.00011 0.00167 0.00178 2.10707 A13 2.11552 0.00003 0.00032 -0.00000 0.00031 2.11582 A14 2.07189 -0.00004 0.00004 0.00588 0.00593 2.07783 A15 2.09434 0.00001 -0.00045 -0.00566 -0.00610 2.08824 A16 2.09094 -0.00006 0.00010 0.00081 0.00089 2.09183 A17 2.12279 0.00009 0.00072 -0.00410 -0.00339 2.11940 A18 2.06883 -0.00003 -0.00078 0.00350 0.00272 2.07155 A19 2.19712 0.00009 0.00003 -0.00109 -0.00131 2.19582 A20 2.19089 0.00006 0.00059 -0.00248 -0.00213 2.18876 A21 1.88849 -0.00015 -0.00030 -0.00071 -0.00111 1.88738 A22 2.26178 -0.00002 -0.00006 -0.00073 -0.00083 2.26095 A23 1.89737 0.00003 0.00005 0.00036 0.00046 1.89783 A24 2.12386 -0.00001 0.00001 0.00033 0.00033 2.12419 A25 2.05428 -0.00002 0.00001 -0.00005 -0.00004 2.05424 A26 2.12357 0.00002 0.00001 -0.00117 -0.00117 2.12240 A27 2.10533 -0.00000 -0.00002 0.00122 0.00119 2.10652 A28 2.11856 0.00002 0.00000 -0.00009 -0.00008 2.11848 A29 2.07807 0.00000 0.00009 -0.00023 -0.00014 2.07792 A30 2.08656 -0.00003 -0.00009 0.00031 0.00022 2.08677 A31 2.10488 0.00003 0.00006 -0.00001 0.00004 2.10492 A32 2.08633 -0.00001 -0.00003 -0.00025 -0.00028 2.08605 A33 2.09197 -0.00002 -0.00003 0.00026 0.00024 2.09221 A34 2.07739 -0.00004 -0.00005 -0.00063 -0.00068 2.07672 A35 2.10495 0.00001 -0.00004 0.00078 0.00074 2.10569 A36 2.10084 0.00003 0.00008 -0.00016 -0.00007 2.10077 A37 2.08737 0.00002 -0.00004 0.00043 0.00040 2.08777 A38 1.87029 -0.00007 -0.00012 -0.00009 -0.00022 1.87007 A39 2.32550 0.00005 0.00017 -0.00034 -0.00017 2.32532 A40 1.86957 -0.00012 -0.00035 -0.00067 -0.00104 1.86854 A41 2.32704 0.00012 0.00073 0.00088 0.00161 2.32865 A42 2.08604 0.00000 -0.00040 -0.00031 -0.00070 2.08534 A43 1.89821 0.00031 0.00078 0.00082 0.00165 1.89986 A44 2.25838 -0.00044 -0.00146 -0.00181 -0.00330 2.25507 A45 2.12555 0.00012 0.00059 0.00112 0.00170 2.12724 A46 2.05345 0.00009 0.00010 -0.00024 -0.00013 2.05332 A47 2.12178 -0.00038 -0.00216 -0.00186 -0.00403 2.11775 A48 2.10796 0.00029 0.00206 0.00209 0.00414 2.11210 A49 2.11808 -0.00004 -0.00040 -0.00056 -0.00096 2.11712 A50 2.07894 -0.00000 0.00020 0.00001 0.00020 2.07915 A51 2.08616 0.00005 0.00020 0.00055 0.00075 2.08691 A52 2.10578 -0.00009 0.00014 0.00049 0.00063 2.10641 A53 2.08628 0.00002 -0.00014 -0.00018 -0.00032 2.08596 A54 2.09107 0.00007 -0.00000 -0.00030 -0.00030 2.09077 A55 2.07697 -0.00008 -0.00006 -0.00051 -0.00057 2.07639 A56 2.10161 0.00003 0.00006 0.00016 0.00022 2.10184 A57 2.10455 0.00005 0.00001 0.00034 0.00035 2.10490 A58 2.19457 0.00012 0.00013 0.00473 0.00484 2.19941 A59 2.19260 -0.00000 0.00005 -0.00555 -0.00552 2.18708 A60 1.89600 -0.00011 -0.00017 0.00086 0.00069 1.89669 A61 2.25596 -0.00002 -0.00005 0.00064 0.00057 2.25653 A62 1.89593 0.00006 0.00009 -0.00047 -0.00038 1.89555 A63 2.13122 -0.00004 -0.00005 -0.00008 -0.00014 2.13108 A64 2.04996 0.00003 0.00004 0.00024 0.00028 2.05024 A65 2.12185 -0.00004 -0.00012 -0.00075 -0.00087 2.12098 A66 2.11138 0.00001 0.00008 0.00052 0.00059 2.11197 A67 2.11813 0.00001 -0.00000 -0.00019 -0.00019 2.11794 A68 2.07946 -0.00000 0.00001 0.00026 0.00028 2.07974 A69 2.08559 -0.00000 -0.00001 -0.00007 -0.00008 2.08551 A70 2.10766 -0.00002 -0.00002 0.00016 0.00014 2.10780 A71 2.08525 0.00001 0.00000 -0.00026 -0.00026 2.08500 A72 2.09027 0.00001 0.00002 0.00010 0.00012 2.09039 A73 2.07720 -0.00001 -0.00003 -0.00020 -0.00023 2.07697 A74 2.10370 0.00000 0.00002 0.00026 0.00028 2.10397 A75 2.10229 0.00001 0.00001 -0.00006 -0.00005 2.10223 A76 2.08217 0.00004 0.00006 0.00010 0.00015 2.08233 A77 1.86844 0.00001 -0.00000 0.00009 0.00008 1.86852 A78 2.33256 -0.00004 -0.00005 -0.00016 -0.00022 2.33233 A79 1.86832 0.00000 0.00000 -0.00027 -0.00027 1.86805 A80 2.33275 -0.00004 -0.00006 0.00028 0.00022 2.33297 A81 2.08211 0.00004 0.00006 -0.00000 0.00006 2.08216 A82 1.89609 0.00005 0.00008 -0.00021 -0.00013 1.89596 A83 2.25568 0.00000 -0.00001 0.00006 0.00004 2.25571 A84 2.13135 -0.00005 -0.00008 0.00022 0.00014 2.13149 A85 2.04991 0.00003 0.00008 0.00005 0.00013 2.05004 A86 2.12175 -0.00004 -0.00014 -0.00086 -0.00099 2.12076 A87 2.11152 0.00000 0.00006 0.00080 0.00086 2.11239 A88 2.11808 0.00000 -0.00001 -0.00026 -0.00027 2.11780 A89 2.07949 -0.00000 0.00001 0.00018 0.00019 2.07967 A90 2.08562 -0.00000 0.00000 0.00009 0.00009 2.08571 A91 2.10770 -0.00002 -0.00003 0.00029 0.00025 2.10796 A92 2.08521 0.00001 0.00000 -0.00032 -0.00031 2.08489 A93 2.09027 0.00001 0.00003 0.00003 0.00006 2.09033 A94 2.07720 -0.00001 -0.00002 -0.00027 -0.00029 2.07690 A95 2.10233 0.00000 -0.00001 0.00016 0.00015 2.10248 A96 2.10366 0.00000 0.00002 0.00012 0.00014 2.10380 A97 2.20046 -0.00037 -0.00241 0.00585 0.00338 2.20384 A98 2.18755 0.00044 0.00304 -0.00798 -0.00499 2.18256 A99 1.88810 -0.00006 -0.00008 -0.00049 -0.00058 1.88752 A100 2.25955 -0.00058 -0.00168 -0.00062 -0.00231 2.25724 A101 1.89787 0.00035 0.00084 -0.00011 0.00074 1.89861 A102 2.12467 0.00023 0.00082 0.00103 0.00183 2.12650 A103 2.05411 0.00002 -0.00011 0.00003 -0.00007 2.05404 A104 2.12104 -0.00028 -0.00153 -0.00173 -0.00326 2.11778 A105 2.10803 0.00026 0.00164 0.00171 0.00334 2.11137 A106 2.11796 -0.00002 -0.00031 -0.00100 -0.00130 2.11665 A107 2.07888 -0.00003 0.00020 0.00158 0.00178 2.08065 A108 2.08634 0.00005 0.00011 -0.00058 -0.00047 2.08587 A109 2.10561 -0.00010 0.00017 0.00127 0.00144 2.10705 A110 2.08640 0.00003 -0.00015 -0.00014 -0.00029 2.08610 A111 2.09112 0.00007 -0.00002 -0.00109 -0.00111 2.09001 A112 2.07711 -0.00011 -0.00010 0.00041 0.00031 2.07742 A113 2.10448 0.00007 0.00002 -0.00139 -0.00137 2.10311 A114 2.10154 0.00004 0.00008 0.00098 0.00107 2.10261 A115 2.08637 -0.00002 -0.00046 -0.00162 -0.00208 2.08429 A116 1.86992 -0.00013 -0.00044 -0.00061 -0.00106 1.86887 A117 2.32636 0.00015 0.00090 0.00222 0.00312 2.32947 A118 1.86992 -0.00009 0.00002 0.00028 0.00030 1.87022 A119 2.32615 0.00001 -0.00011 -0.00001 -0.00013 2.32602 A120 2.08710 0.00007 0.00010 -0.00026 -0.00016 2.08693 A121 1.89810 -0.00007 -0.00025 0.00081 0.00057 1.89866 A122 2.26040 0.00016 0.00056 -0.00155 -0.00100 2.25940 A123 2.12447 -0.00009 -0.00028 0.00074 0.00046 2.12493 A124 2.05404 -0.00002 0.00011 0.00009 0.00020 2.05423 A125 2.12388 0.00006 -0.00001 -0.00154 -0.00156 2.12233 A126 2.10527 -0.00004 -0.00010 0.00144 0.00133 2.10660 A127 2.11839 0.00006 0.00010 -0.00044 -0.00034 2.11805 A128 2.07832 -0.00002 -0.00005 0.00025 0.00019 2.07851 A129 2.08648 -0.00004 -0.00005 0.00019 0.00014 2.08662 A130 2.10500 0.00002 -0.00000 -0.00001 -0.00001 2.10499 A131 2.08621 0.00000 0.00002 -0.00017 -0.00015 2.08606 A132 2.09197 -0.00002 -0.00002 0.00018 0.00016 2.09213 A133 2.07736 -0.00004 -0.00002 -0.00014 -0.00016 2.07720 A134 2.10095 0.00003 0.00003 0.00003 0.00006 2.10101 A135 2.10488 0.00001 -0.00001 0.00010 0.00010 2.10497 A136 2.19424 -0.00046 0.00130 -0.00790 -0.00660 2.18764 A137 2.20306 0.00044 -0.00082 0.00575 0.00494 2.20801 A138 1.88588 0.00001 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-0.00815 -0.00537 3.10867 D230 -0.01622 0.00001 0.00153 -0.00872 -0.00720 -0.02341 D231 0.02488 -0.00003 -0.00191 -0.00535 -0.00726 0.01763 D232 -3.10537 -0.00016 -0.00317 -0.00592 -0.00909 -3.11446 D233 -3.12320 -0.00009 -0.00159 0.00977 0.00817 -3.11503 D234 0.00556 -0.00018 -0.00338 0.00976 0.00637 0.01194 D235 -0.02430 0.00004 0.00224 0.00746 0.00970 -0.01459 D236 3.10447 -0.00006 0.00045 0.00745 0.00790 3.11237 D237 -0.00815 -0.00001 0.00023 0.00034 0.00057 -0.00758 D238 3.13750 -0.00004 0.00002 0.00260 0.00262 3.14012 D239 3.12224 0.00012 0.00147 0.00089 0.00236 3.12461 D240 -0.01529 0.00009 0.00127 0.00315 0.00442 -0.01088 D241 -0.00938 0.00004 0.00114 0.00263 0.00376 -0.00562 D242 3.14065 0.00001 0.00059 -0.00028 0.00031 3.14097 D243 3.12814 0.00007 0.00134 0.00036 0.00170 3.12984 D244 -0.00501 0.00004 0.00080 -0.00255 -0.00175 -0.00676 D245 0.01021 -0.00003 -0.00081 -0.00055 -0.00136 0.00885 D246 -3.12763 0.00004 0.00035 -0.00389 -0.00354 -3.13117 D247 -3.13985 -0.00000 -0.00027 0.00237 0.00210 -3.13775 D248 0.00549 0.00006 0.00089 -0.00098 -0.00008 0.00541 D249 0.00618 -0.00001 -0.00083 -0.00437 -0.00519 0.00099 D250 -3.11860 0.00012 0.00151 -0.00433 -0.00281 -3.12141 D251 -3.13915 -0.00007 -0.00199 -0.00103 -0.00302 3.14102 D252 0.01925 0.00005 0.00035 -0.00099 -0.00064 0.01862 D253 -0.00446 0.00006 0.00198 -0.00510 -0.00312 -0.00758 D254 3.12302 0.00008 0.00070 -0.00690 -0.00619 3.11682 D255 3.12186 -0.00005 -0.00014 -0.00514 -0.00529 3.11657 D256 -0.03385 -0.00003 -0.00142 -0.00694 -0.00836 -0.04221 D257 0.00172 0.00008 0.00015 -0.00143 -0.00128 0.00045 D258 3.10593 0.00020 0.00190 0.00334 0.00524 3.11118 D259 -3.12801 0.00006 0.00122 0.00006 0.00128 -3.12672 D260 -0.02380 0.00018 0.00297 0.00483 0.00780 -0.01599 D261 -3.12029 -0.00008 0.00036 -0.00136 -0.00100 -3.12129 D262 0.01720 -0.00008 -0.00006 -0.00022 -0.00028 0.01691 D263 0.00576 -0.00006 -0.00104 -0.00333 -0.00437 0.00139 D264 -3.13994 -0.00005 -0.00147 -0.00219 -0.00365 3.13959 D265 3.12027 -0.00002 -0.00045 0.00252 0.00207 3.12234 D266 -0.01135 -0.00007 -0.00086 0.00137 0.00051 -0.01084 D267 0.02461 -0.00016 -0.00260 -0.00335 -0.00595 0.01866 D268 -3.10701 -0.00021 -0.00300 -0.00450 -0.00751 -3.11452 D269 -0.00818 0.00002 0.00038 0.00052 0.00089 -0.00729 D270 3.13672 0.00003 0.00069 0.00149 0.00218 3.13889 D271 3.12355 0.00007 0.00078 0.00164 0.00242 3.12597 D272 -0.01474 0.00008 0.00109 0.00261 0.00370 -0.01103 D273 -0.00929 0.00009 0.00149 0.00089 0.00238 -0.00690 D274 3.14106 0.00000 0.00036 0.00110 0.00146 -3.14066 D275 3.12899 0.00008 0.00118 -0.00008 0.00110 3.13008 D276 -0.00385 -0.00001 0.00005 0.00012 0.00018 -0.00368 D277 0.01034 -0.00007 -0.00113 0.00055 -0.00058 0.00976 D278 -3.12713 -0.00008 -0.00070 -0.00060 -0.00130 -3.12843 D279 -3.14003 0.00002 -0.00000 0.00034 0.00033 -3.13969 D280 0.00568 0.00001 0.00043 -0.00081 -0.00038 0.00530 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.168435 0.001800 NO RMS Displacement 0.039179 0.001200 NO Predicted change in Energy=-2.436509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669419 -0.008963 0.009202 2 6 0 -0.024648 1.200085 -0.180781 3 6 0 -1.432450 1.204636 -0.202560 4 6 0 -2.164494 0.035500 0.019196 5 6 0 -1.468576 -1.154492 0.250863 6 6 0 -0.062301 -1.195131 0.219818 7 7 0 0.584901 -2.430048 0.439283 8 6 0 0.489742 -3.567293 -0.384042 9 6 0 -0.112371 -3.710902 -1.629653 10 6 0 -0.039969 -4.956121 -2.242441 11 6 0 0.623892 -6.030821 -1.635254 12 6 0 1.228553 -5.878260 -0.394748 13 6 0 1.159489 -4.638596 0.243720 14 6 0 1.650132 -4.149289 1.514073 15 6 0 1.263902 -2.795740 1.613426 16 6 0 1.509858 -2.044340 2.756065 17 6 0 2.191092 -2.660749 3.799075 18 6 0 2.607848 -3.995827 3.708239 19 6 0 2.335691 -4.747579 2.572734 20 1 0 2.640461 -5.785534 2.512304 21 1 0 3.139071 -4.446722 4.537697 22 1 0 2.398896 -2.095912 4.699850 23 1 0 1.179714 -1.017456 2.835911 24 1 0 1.742961 -6.708215 0.074730 25 1 0 0.665197 -6.987496 -2.141630 26 1 0 -0.503923 -5.093289 -3.211874 27 1 0 -0.615227 -2.884907 -2.114979 28 6 0 -2.203510 -2.334344 0.591058 29 7 0 -2.802026 -3.270473 0.888413 30 7 0 -3.574981 0.054276 0.003561 31 6 0 -4.405284 0.447703 1.060936 32 6 0 -4.060691 0.889976 2.333755 33 6 0 -5.096503 1.216375 3.201450 34 6 0 -6.438106 1.102963 2.810980 35 6 0 -6.772553 0.657741 1.538666 36 6 0 -5.750465 0.323801 0.647861 37 6 0 -5.732935 -0.161818 -0.716385 38 6 0 -4.377775 -0.317503 -1.082702 39 6 0 -3.999283 -0.764906 -2.344040 40 6 0 -5.011614 -1.065783 -3.247849 41 6 0 -6.363043 -0.922117 -2.903505 42 6 0 -6.731030 -0.470740 -1.642754 43 1 0 -7.776658 -0.357834 -1.381885 44 1 0 -7.127066 -1.164497 -3.632129 45 1 0 -4.747818 -1.417554 -4.237989 46 1 0 -2.957217 -0.876503 -2.615712 47 1 0 -7.810781 0.568576 1.241595 48 1 0 -7.221061 1.364595 3.512353 49 1 0 -4.859130 1.564807 4.199435 50 1 0 -3.026534 0.979136 2.641300 51 6 0 -2.131605 2.410812 -0.525265 52 7 0 -2.703704 3.368041 -0.807003 53 7 0 0.662283 2.414997 -0.395240 54 6 0 1.336161 2.793376 -1.569700 55 6 0 1.541220 2.070585 -2.740098 56 6 0 2.228625 2.696098 -3.773270 57 6 0 2.691791 4.012521 -3.646604 58 6 0 2.463918 4.735858 -2.483659 59 6 0 1.773888 4.128892 -1.432544 60 6 0 1.325722 4.592024 -0.137122 61 6 0 0.627870 3.525726 0.467346 62 6 0 0.055218 3.647606 1.728874 63 6 0 0.187071 4.866684 2.383160 64 6 0 0.879024 5.936410 1.799498 65 6 0 1.453327 5.805015 0.542214 66 1 0 1.989585 6.631605 0.091600 67 1 0 0.966756 6.872439 2.337512 68 1 0 -0.252570 4.987255 3.366005 69 1 0 -0.470360 2.824479 2.194929 70 1 0 2.807541 5.759731 -2.396662 71 1 0 3.226982 4.471614 -4.469015 72 1 0 2.406568 2.154062 -4.694210 73 1 0 1.178957 1.057541 -2.846118 74 7 0 2.081712 -0.032881 -0.021761 75 6 0 2.862966 -0.662863 -1.006130 76 6 0 2.464861 -1.346206 -2.149596 77 6 0 3.456373 -1.845630 -2.984987 78 6 0 4.815560 -1.662149 -2.695330 79 6 0 5.207042 -0.965326 -1.560498 80 6 0 4.226410 -0.458504 -0.705175 81 6 0 4.280688 0.311804 0.517402 82 6 0 2.948198 0.558093 0.912505 83 6 0 2.652577 1.251253 2.081349 84 6 0 3.714970 1.718640 2.845158 85 6 0 5.043840 1.494549 2.460540 86 6 0 5.333495 0.787228 1.301601 87 1 0 6.360550 0.603143 1.010055 88 1 0 5.849451 1.871585 3.078905 89 1 0 3.507640 2.263575 3.758581 90 1 0 1.632226 1.418416 2.396667 91 1 0 6.257300 -0.814729 -1.340885 92 1 0 5.564165 -2.064657 -3.366960 93 1 0 3.169118 -2.382817 -3.881163 94 1 0 1.420567 -1.481585 -2.393431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530576 0.0437624 0.0333326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.3891884622 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.3710557925 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.84D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999964 -0.005320 -0.001200 0.006555 Ang= -0.98 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160220592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 4156 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 5.37D-15 for 2526 2490. Error on total polarization charges = 0.09908 SCF Done: E(RB3LYP) = -2482.49728960 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879378 -0.000493971 -0.000595019 2 6 -0.000608086 0.001035122 0.001302102 3 6 -0.000371374 0.001179876 0.000018294 4 6 -0.000651909 -0.000027853 -0.000395202 5 6 0.000066198 -0.000664390 -0.000097283 6 6 -0.000621151 -0.001324577 -0.000079256 7 7 0.001272143 -0.000004951 -0.000204614 8 6 -0.000137578 0.000354931 -0.000027869 9 6 -0.000270344 -0.000006394 0.000270238 10 6 -0.000184821 -0.000009261 0.000074705 11 6 -0.000057734 0.000128797 -0.000106371 12 6 0.000399861 0.000062940 0.000197611 13 6 -0.000509979 -0.000181597 -0.000313841 14 6 0.000287668 -0.000183967 0.000098365 15 6 -0.000284397 0.000294516 0.000085322 16 6 0.000226330 0.000256272 -0.000088441 17 6 0.000012488 -0.000239585 0.000085004 18 6 -0.000142467 0.000091274 0.000025489 19 6 0.000005996 0.000204196 -0.000116705 20 1 -0.000074981 -0.000198691 -0.000019826 21 1 -0.000004924 -0.000066419 -0.000137233 22 1 -0.000082989 0.000075070 -0.000178890 23 1 -0.000335434 -0.000322318 -0.000308681 24 1 -0.000127138 -0.000193213 -0.000018464 25 1 0.000002062 -0.000148871 0.000046993 26 1 0.000095545 -0.000103582 0.000093780 27 1 0.000503547 0.000005541 0.000046346 28 6 -0.000791511 0.003191565 0.001257468 29 7 0.001451475 -0.002288294 -0.000786364 30 7 -0.000224591 -0.000119528 0.000126776 31 6 0.000114678 0.000410750 0.000173553 32 6 -0.000245687 -0.000026440 0.000051593 33 6 0.000033339 -0.000023640 0.000127126 34 6 0.000071524 -0.000082416 0.000060238 35 6 -0.000144165 -0.000126171 -0.000206238 36 6 0.000108065 0.000046846 0.000346825 37 6 0.000097925 -0.000034312 -0.000364673 38 6 0.000388797 -0.000460746 -0.000298888 39 6 -0.000250345 -0.000071599 0.000017971 40 6 0.000107633 0.000042387 -0.000119096 41 6 -0.000009804 0.000044024 0.000032870 42 6 -0.000095124 0.000130218 0.000120677 43 1 0.000164353 -0.000013962 -0.000038242 44 1 0.000121610 -0.000063539 0.000080011 45 1 -0.000046644 -0.000056705 0.000190303 46 1 -0.000021860 0.000033819 0.000167406 47 1 0.000164998 0.000032532 0.000040359 48 1 0.000126811 0.000066472 -0.000064631 49 1 -0.000058653 0.000054674 -0.000181471 50 1 -0.000097294 -0.000033220 -0.000138103 51 6 -0.001035301 -0.003045634 -0.000918840 52 7 0.001363012 0.002380733 0.000728225 53 7 0.001436640 0.001019854 -0.000314921 54 6 0.000076422 -0.000782537 -0.000055376 55 6 0.000407417 0.000087173 -0.000886113 56 6 -0.000042778 0.000299054 -0.000130494 57 6 -0.000338629 0.000074089 0.000085420 58 6 0.000092393 0.000044105 -0.000090454 59 6 0.000413355 -0.000561490 0.000088584 60 6 -0.000439022 0.000526432 0.000342968 61 6 -0.000160842 -0.000357257 0.000499999 62 6 -0.000014553 -0.000066837 -0.000464755 63 6 -0.000040434 -0.000107078 0.000016794 64 6 -0.000211612 -0.000072723 0.000134899 65 6 0.000259860 0.000093572 -0.000154381 66 1 -0.000128804 0.000181299 0.000056147 67 1 0.000006136 0.000178620 -0.000032869 68 1 0.000093107 0.000054433 -0.000126623 69 1 0.000465810 0.000205418 0.000045455 70 1 -0.000043584 0.000196918 -0.000135781 71 1 0.000031767 0.000051142 0.000161478 72 1 0.000059159 -0.000191837 0.000135273 73 1 -0.000032411 0.000287327 0.000023518 74 7 0.000429378 -0.001945377 0.000261556 75 6 -0.000315576 0.000981588 -0.000116849 76 6 0.000271699 0.000243736 0.000459708 77 6 -0.000382262 0.000031601 0.000182289 78 6 0.000249407 -0.000055483 -0.000008971 79 6 0.000213618 -0.000405632 -0.000206274 80 6 -0.000449149 -0.000105937 -0.000285465 81 6 -0.000219561 -0.000132328 0.000148835 82 6 0.000137393 0.000538497 0.000005091 83 6 0.000201152 -0.000059874 0.000091600 84 6 -0.000120411 -0.000087996 -0.000007513 85 6 -0.000073561 -0.000146966 -0.000001340 86 6 0.000167348 0.000352900 -0.000145054 87 1 -0.000293234 -0.000047022 0.000078711 88 1 -0.000170938 0.000025097 -0.000031610 89 1 0.000029889 0.000054897 -0.000024700 90 1 -0.000071246 0.000090236 0.000077563 91 1 -0.000220730 0.000120538 -0.000036029 92 1 -0.000111944 0.000015210 0.000132040 93 1 0.000023080 -0.000151445 -0.000020470 94 1 -0.000004151 0.000017376 0.000186705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191565 RMS 0.000495195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149143 RMS 0.000351165 Search for a local minimum. Step number 62 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= 9.73D-05 DEPred=-2.44D-05 R=-3.99D+00 Trust test=-3.99D+00 RLast= 1.33D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 ITU= -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00050 0.00322 0.00442 0.00942 0.01067 Eigenvalues --- 0.01115 0.01182 0.01330 0.01438 0.01548 Eigenvalues --- 0.01593 0.01653 0.01671 0.01746 0.01773 Eigenvalues --- 0.01782 0.01789 0.01820 0.01858 0.01883 Eigenvalues --- 0.01892 0.01894 0.01912 0.01915 0.01924 Eigenvalues --- 0.01936 0.01939 0.01951 0.01955 0.01971 Eigenvalues --- 0.01990 0.02000 0.02008 0.02033 0.02051 Eigenvalues --- 0.02081 0.02107 0.02116 0.02119 0.02122 Eigenvalues --- 0.02123 0.02125 0.02126 0.02137 0.02138 Eigenvalues --- 0.02146 0.02151 0.02153 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02157 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02169 Eigenvalues --- 0.02172 0.02181 0.02184 0.02193 0.02193 Eigenvalues --- 0.02194 0.02196 0.02196 0.02197 0.02199 Eigenvalues --- 0.02203 0.02206 0.02207 0.02207 0.02210 Eigenvalues --- 0.02211 0.02216 0.02218 0.02221 0.02232 Eigenvalues --- 0.02259 0.02346 0.02398 0.02568 0.02674 Eigenvalues --- 0.03308 0.03466 0.04991 0.05038 0.05222 Eigenvalues --- 0.06381 0.06749 0.09179 0.13286 0.13798 Eigenvalues --- 0.15145 0.15597 0.15630 0.15720 0.15891 Eigenvalues --- 0.15923 0.15970 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16003 0.16006 Eigenvalues --- 0.16007 0.16016 0.16031 0.16040 0.16098 Eigenvalues --- 0.16782 0.18428 0.20128 0.21190 0.21479 Eigenvalues --- 0.21966 0.21983 0.21999 0.22001 0.22001 Eigenvalues --- 0.22046 0.22082 0.22312 0.22495 0.22598 Eigenvalues --- 0.22608 0.22623 0.22679 0.22733 0.22762 Eigenvalues --- 0.23301 0.23711 0.24025 0.24190 0.24432 Eigenvalues --- 0.24452 0.24507 0.24569 0.24582 0.24747 Eigenvalues --- 0.24854 0.24900 0.24973 0.24982 0.24995 Eigenvalues --- 0.25070 0.25102 0.25163 0.25448 0.25527 Eigenvalues --- 0.25875 0.26959 0.28470 0.31591 0.33991 Eigenvalues --- 0.34917 0.35558 0.35564 0.35571 0.35571 Eigenvalues --- 0.35573 0.35575 0.35580 0.35581 0.35582 Eigenvalues --- 0.35582 0.35583 0.35584 0.35587 0.35589 Eigenvalues --- 0.35591 0.35598 0.35603 0.35605 0.35606 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35645 Eigenvalues --- 0.35688 0.35701 0.35775 0.35791 0.35873 Eigenvalues --- 0.35977 0.36062 0.36119 0.36364 0.36543 Eigenvalues --- 0.36637 0.36750 0.37275 0.37920 0.38255 Eigenvalues --- 0.38972 0.39890 0.40051 0.40479 0.40688 Eigenvalues --- 0.40869 0.40889 0.41119 0.41808 0.42031 Eigenvalues --- 0.42352 0.42454 0.42694 0.42733 0.42809 Eigenvalues --- 0.42858 0.42906 0.42928 0.42960 0.43156 Eigenvalues --- 0.43293 0.43485 0.43711 0.43774 0.43861 Eigenvalues --- 0.44002 0.44053 0.44386 0.44530 0.44610 Eigenvalues --- 0.44630 0.44636 0.44671 0.44915 0.45041 Eigenvalues --- 0.45204 0.45719 0.45894 0.46116 0.46194 Eigenvalues --- 0.46290 0.46305 0.46323 0.46363 0.46455 Eigenvalues --- 0.46774 0.46911 0.46963 0.46998 0.47007 Eigenvalues --- 0.47045 0.47071 0.47102 0.47155 0.47323 Eigenvalues --- 0.47407 0.47425 0.47463 0.47500 0.47560 Eigenvalues --- 0.47766 0.49846 0.51541 0.59068 1.21503 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.27157321D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 62 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32504 0.00000 0.24269 0.00000 0.00000 En-DIIS coefs: 0.43227 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03302338 RMS(Int)= 0.00009548 Iteration 2 RMS(Cart)= 0.00029376 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65882 0.00315 0.00553 0.00000 0.00553 2.66435 R2 2.66362 0.00191 0.00237 0.00000 0.00237 2.66600 R3 2.66987 0.00072 0.00094 0.00000 0.00094 2.67081 R4 2.66069 -0.00022 0.00020 0.00000 0.00020 2.66089 R5 2.66838 -0.00003 -0.00203 0.00000 -0.00203 2.66635 R6 2.64017 -0.00035 0.00020 0.00000 0.00020 2.64037 R7 2.70424 -0.00043 -0.00098 0.00000 -0.00098 2.70325 R8 2.64160 -0.00064 -0.00084 0.00000 -0.00084 2.64076 R9 2.66583 0.00031 0.00074 0.00000 0.00074 2.66657 R10 2.65923 0.00054 0.00083 0.00000 0.00083 2.66006 R11 2.70430 -0.00054 -0.00108 0.00000 -0.00108 2.70321 R12 2.66716 -0.00003 -0.00131 0.00000 -0.00131 2.66585 R13 2.65924 0.00021 0.00016 0.00000 0.00015 2.65940 R14 2.65463 0.00089 0.00011 0.00000 0.00011 2.65474 R15 2.62849 0.00052 0.00073 0.00000 0.00072 2.62922 R16 2.66601 0.00037 0.00086 0.00000 0.00086 2.66687 R17 2.62619 0.00017 0.00024 0.00000 0.00024 2.62643 R18 2.04464 0.00026 0.00037 0.00000 0.00037 2.04501 R19 2.64856 -0.00004 -0.00010 0.00000 -0.00010 2.64846 R20 2.04743 0.00013 0.00025 0.00000 0.00025 2.04768 R21 2.62376 -0.00012 -0.00023 0.00000 -0.00023 2.62353 R22 2.04697 0.00015 0.00028 0.00000 0.00028 2.04725 R23 2.63830 0.00017 0.00020 0.00000 0.00020 2.63850 R24 2.04741 0.00022 0.00041 0.00000 0.00041 2.04782 R25 2.73453 -0.00013 -0.00031 0.00000 -0.00030 2.73422 R26 2.66655 0.00039 0.00044 0.00000 0.00044 2.66699 R27 2.63798 0.00025 0.00027 0.00000 0.00027 2.63825 R28 2.62578 0.00056 0.00039 0.00000 0.00039 2.62617 R29 2.62659 0.00021 0.00020 0.00000 0.00020 2.62679 R30 2.04393 -0.00039 -0.00051 0.00000 -0.00051 2.04342 R31 2.64856 -0.00019 -0.00015 0.00000 -0.00015 2.64842 R32 2.04721 0.00021 0.00037 0.00000 0.00037 2.04758 R33 2.62432 -0.00009 -0.00006 0.00000 -0.00006 2.62426 R34 2.04711 0.00014 0.00022 0.00000 0.00022 2.04733 R35 2.04744 0.00021 0.00037 0.00000 0.00037 2.04782 R36 2.17358 0.00282 0.00155 0.00000 0.00155 2.17513 R37 2.64712 0.00008 0.00062 0.00000 0.00062 2.64774 R38 2.64742 0.00038 0.00042 0.00000 0.00042 2.64784 R39 2.62829 0.00015 0.00021 0.00000 0.00021 2.62851 R40 2.66946 0.00015 0.00006 0.00000 0.00006 2.66952 R41 2.62688 0.00014 0.00019 0.00000 0.00019 2.62707 R42 2.04581 0.00013 0.00014 0.00000 0.00014 2.04595 R43 2.64914 0.00016 0.00019 0.00000 0.00019 2.64933 R44 2.04730 0.00019 0.00036 0.00000 0.00036 2.04766 R45 2.62452 -0.00001 -0.00009 0.00000 -0.00009 2.62443 R46 2.04701 0.00015 0.00026 0.00000 0.00026 2.04727 R47 2.63866 0.00012 0.00018 0.00000 0.00018 2.63884 R48 2.04765 0.00017 0.00031 0.00000 0.00031 2.04795 R49 2.73671 -0.00016 -0.00051 0.00000 -0.00051 2.73620 R50 2.66906 0.00022 0.00025 0.00000 0.00025 2.66931 R51 2.63871 0.00015 0.00016 0.00000 0.00016 2.63888 R52 2.62828 0.00033 0.00025 0.00000 0.00025 2.62853 R53 2.62679 0.00018 0.00024 0.00000 0.00024 2.62703 R54 2.04594 0.00006 0.00007 0.00000 0.00007 2.04601 R55 2.64937 0.00007 0.00005 0.00000 0.00005 2.64942 R56 2.04729 0.00021 0.00037 0.00000 0.00037 2.04766 R57 2.62437 0.00007 0.00003 0.00000 0.00003 2.62440 R58 2.04700 0.00016 0.00027 0.00000 0.00027 2.04726 R59 2.04766 0.00017 0.00030 0.00000 0.00030 2.04796 R60 2.17356 0.00284 0.00156 0.00000 0.00156 2.17512 R61 2.65682 -0.00067 -0.00109 0.00000 -0.00109 2.65573 R62 2.65838 0.00033 0.00088 0.00000 0.00088 2.65926 R63 2.62822 -0.00089 -0.00121 0.00000 -0.00121 2.62701 R64 2.66848 -0.00015 -0.00065 0.00000 -0.00065 2.66783 R65 2.62613 0.00029 0.00053 0.00000 0.00053 2.62667 R66 2.04294 -0.00028 -0.00009 0.00000 -0.00009 2.04286 R67 2.64800 0.00012 0.00012 0.00000 0.00012 2.64812 R68 2.04719 0.00021 0.00039 0.00000 0.00039 2.04758 R69 2.62365 0.00008 0.00033 0.00000 0.00033 2.62398 R70 2.04715 0.00013 0.00019 0.00000 0.00019 2.04734 R71 2.63845 0.00006 -0.00009 0.00000 -0.00009 2.63836 R72 2.04751 0.00021 0.00034 0.00000 0.00034 2.04785 R73 2.73421 -0.00027 -0.00020 0.00000 -0.00019 2.73402 R74 2.66537 0.00051 0.00106 0.00000 0.00106 2.66643 R75 2.63827 0.00017 0.00021 0.00000 0.00021 2.63848 R76 2.62817 0.00063 0.00091 0.00000 0.00091 2.62908 R77 2.62640 0.00016 0.00016 0.00000 0.00016 2.62656 R78 2.04491 0.00004 0.00027 0.00000 0.00027 2.04518 R79 2.64816 0.00021 0.00011 0.00000 0.00011 2.64828 R80 2.04737 0.00015 0.00028 0.00000 0.00028 2.04765 R81 2.62383 -0.00013 -0.00026 0.00000 -0.00026 2.62357 R82 2.04694 0.00017 0.00030 0.00000 0.00030 2.04723 R83 2.04743 0.00023 0.00039 0.00000 0.00039 2.04783 R84 2.65654 0.00049 0.00103 0.00000 0.00103 2.65757 R85 2.65431 0.00057 0.00222 0.00000 0.00222 2.65653 R86 2.62730 0.00065 0.00079 0.00000 0.00079 2.62809 R87 2.66667 0.00044 0.00051 0.00000 0.00051 2.66718 R88 2.62556 0.00033 0.00047 0.00000 0.00047 2.62603 R89 2.04259 0.00003 0.00008 0.00000 0.00008 2.04268 R90 2.64896 -0.00016 -0.00051 0.00000 -0.00051 2.64845 R91 2.04773 0.00007 0.00011 0.00000 0.00011 2.04785 R92 2.62302 0.00006 -0.00000 0.00000 -0.00000 2.62302 R93 2.04712 0.00015 0.00027 0.00000 0.00027 2.04738 R94 2.63892 0.00002 -0.00013 0.00000 -0.00013 2.63878 R95 2.04750 0.00024 0.00043 0.00000 0.00043 2.04793 R96 2.73261 -0.00023 -0.00068 0.00000 -0.00068 2.73193 R97 2.66732 0.00036 0.00027 0.00000 0.00027 2.66759 R98 2.63845 0.00021 0.00024 0.00000 0.00024 2.63869 R99 2.62805 -0.00002 -0.00001 0.00000 -0.00001 2.62804 R100 2.62565 0.00027 0.00044 0.00000 0.00044 2.62609 R101 2.04273 -0.00008 -0.00013 0.00000 -0.00013 2.04259 R102 2.64834 0.00011 -0.00004 0.00000 -0.00004 2.64831 R103 2.04779 0.00006 0.00009 0.00000 0.00009 2.04787 R104 2.62348 -0.00017 -0.00027 0.00000 -0.00027 2.62322 R105 2.04714 0.00015 0.00025 0.00000 0.00025 2.04739 R106 2.04731 0.00031 0.00055 0.00000 0.00055 2.04786 A1 2.07972 -0.00041 0.00016 0.00000 0.00016 2.07988 A2 2.09983 0.00080 0.00175 0.00000 0.00175 2.10158 A3 2.10360 -0.00039 -0.00189 0.00000 -0.00189 2.10171 A4 2.09221 -0.00041 -0.00137 0.00000 -0.00137 2.09084 A5 2.11750 0.00245 0.00562 0.00000 0.00562 2.12312 A6 2.07292 -0.00203 -0.00411 0.00000 -0.00411 2.06881 A7 2.11617 0.00020 0.00017 0.00000 0.00017 2.11635 A8 2.08831 0.00064 0.00346 0.00000 0.00346 2.09178 A9 2.07731 -0.00084 -0.00373 0.00000 -0.00373 2.07358 A10 2.06898 0.00083 0.00185 0.00000 0.00185 2.07082 A11 2.10713 -0.00018 -0.00072 0.00000 -0.00072 2.10641 A12 2.10707 -0.00065 -0.00112 0.00000 -0.00112 2.10595 A13 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-0.00094 0.00001 -0.00043 0.00000 -0.00043 -0.00137 D130 3.14018 -0.00001 -0.00418 0.00000 -0.00418 3.13600 D131 -3.14032 -0.00002 -0.00062 0.00000 -0.00062 -3.14094 D132 0.00080 -0.00005 -0.00436 0.00000 -0.00436 -0.00356 D133 0.00150 0.00002 0.00026 0.00000 0.00026 0.00176 D134 -3.13830 0.00004 0.00211 0.00000 0.00211 -3.13619 D135 -3.13966 0.00004 0.00367 0.00000 0.00367 -3.13599 D136 0.00372 0.00006 0.00553 0.00000 0.00553 0.00925 D137 -0.00029 -0.00003 -0.00108 0.00000 -0.00108 -0.00137 D138 -3.13490 0.00002 0.00274 0.00000 0.00274 -3.13216 D139 3.13982 -0.00005 -0.00262 0.00000 -0.00262 3.13720 D140 0.00521 0.00000 0.00120 0.00000 0.00120 0.00641 D141 3.13798 -0.00001 -0.00183 0.00000 -0.00183 3.13615 D142 -0.00146 -0.00003 -0.00219 0.00000 -0.00219 -0.00366 D143 -0.00165 0.00001 0.00020 0.00000 0.00020 -0.00145 D144 -3.14110 -0.00001 -0.00016 0.00000 -0.00016 -3.14125 D145 -3.13828 0.00005 0.00289 0.00000 0.00289 -3.13539 D146 0.00381 0.00000 0.00183 0.00000 0.00184 0.00564 D147 -0.00523 -0.00001 -0.00179 0.00000 -0.00179 -0.00702 D148 3.13686 -0.00006 -0.00284 0.00000 -0.00284 3.13402 D149 0.00186 0.00001 0.00102 0.00000 0.00102 0.00288 D150 -3.14052 -0.00001 0.00045 0.00000 0.00045 -3.14007 D151 -3.14022 0.00006 0.00207 0.00000 0.00207 -3.13816 D152 0.00058 0.00004 0.00149 0.00000 0.00149 0.00207 D153 0.00152 0.00001 0.00033 0.00000 0.00033 0.00184 D154 3.14054 0.00001 0.00047 0.00000 0.00047 3.14101 D155 -3.13928 0.00002 0.00090 0.00000 0.00090 -3.13838 D156 -0.00026 0.00003 0.00105 0.00000 0.00105 0.00079 D157 -0.00160 -0.00002 -0.00094 0.00000 -0.00095 -0.00254 D158 3.13784 0.00001 -0.00058 0.00000 -0.00058 3.13726 D159 -3.14061 -0.00002 -0.00109 0.00000 -0.00109 3.14148 D160 -0.00117 -0.00000 -0.00073 0.00000 -0.00073 -0.00190 D161 -0.05847 0.00016 0.01985 0.00000 0.01988 -0.03859 D162 3.03918 0.00017 0.01510 0.00000 0.01513 3.05431 D163 -3.05944 0.00009 0.00144 0.00000 0.00143 -3.05801 D164 0.03822 0.00010 -0.00332 0.00000 -0.00332 0.03490 D165 -3.04340 0.00001 -0.01448 0.00000 -0.01445 -3.05785 D166 0.11907 -0.00010 -0.01526 0.00000 -0.01523 0.10384 D167 -0.04029 -0.00011 0.00282 0.00000 0.00282 -0.03747 D168 3.12218 -0.00022 0.00204 0.00000 0.00204 3.12422 D169 3.12110 0.00003 -0.00335 0.00000 -0.00335 3.11774 D170 -0.01948 0.00006 -0.00309 0.00000 -0.00309 -0.02257 D171 0.02847 0.00001 0.00192 0.00000 0.00192 0.03039 D172 -3.11210 0.00005 0.00218 0.00000 0.00218 -3.10992 D173 -3.13202 -0.00003 0.00221 0.00000 0.00221 -3.12980 D174 -0.02147 -0.00004 0.00253 0.00000 0.00253 -0.01894 D175 -0.03043 -0.00003 -0.00210 0.00000 -0.00209 -0.03252 D176 3.08012 -0.00004 -0.00178 0.00000 -0.00178 3.07834 D177 -0.00784 0.00002 -0.00040 0.00000 -0.00040 -0.00824 D178 3.13621 0.00004 0.00028 0.00000 0.00028 3.13649 D179 3.13274 -0.00002 -0.00066 0.00000 -0.00066 3.13208 D180 -0.00639 0.00000 0.00002 0.00000 0.00002 -0.00637 D181 -0.01090 -0.00004 -0.00098 0.00000 -0.00097 -0.01188 D182 3.13860 0.00004 0.00145 0.00000 0.00145 3.14004 D183 3.12822 -0.00006 -0.00166 0.00000 -0.00166 3.12656 D184 -0.00546 0.00002 0.00076 0.00000 0.00076 -0.00470 D185 0.00918 0.00003 0.00082 0.00000 0.00082 0.01000 D186 -3.12159 0.00002 0.00085 0.00000 0.00085 -3.12074 D187 -3.14033 -0.00006 -0.00161 0.00000 -0.00161 3.14124 D188 0.01208 -0.00006 -0.00158 0.00000 -0.00158 0.01049 D189 0.01084 0.00001 0.00067 0.00000 0.00067 0.01151 D190 -3.08984 0.00000 0.00020 0.00000 0.00019 -3.08965 D191 -3.14156 0.00001 0.00065 0.00000 0.00065 -3.14091 D192 0.04093 0.00000 0.00018 0.00000 0.00018 0.04111 D193 -0.00322 -0.00003 -0.00080 0.00000 -0.00080 -0.00402 D194 -3.13887 0.00004 -0.00032 0.00000 -0.00032 -3.13920 D195 3.10110 -0.00002 -0.00035 0.00000 -0.00035 3.10075 D196 -0.03455 0.00005 0.00013 0.00000 0.00013 -0.03442 D197 0.02672 0.00009 -0.00125 0.00000 -0.00125 0.02547 D198 -3.13383 0.00019 -0.00052 0.00000 -0.00051 -3.13434 D199 -3.11984 0.00002 -0.00165 0.00000 -0.00165 -3.12149 D200 0.00279 0.00013 -0.00092 0.00000 -0.00091 0.00188 D201 3.12722 -0.00010 0.00129 0.00000 0.00128 3.12850 D202 -0.01021 -0.00010 -0.00017 0.00000 -0.00017 -0.01038 D203 -0.00785 -0.00002 0.00181 0.00000 0.00181 -0.00603 D204 3.13791 -0.00001 0.00036 0.00000 0.00036 3.13827 D205 3.12273 -0.00001 0.00060 0.00000 0.00060 3.12333 D206 -0.01138 -0.00019 -0.00346 0.00000 -0.00345 -0.01484 D207 0.00438 -0.00013 -0.00027 0.00000 -0.00028 0.00411 D208 -3.12973 -0.00031 -0.00433 0.00000 -0.00433 -3.13406 D209 -0.00654 0.00003 0.00055 0.00000 0.00055 -0.00599 D210 3.13890 -0.00004 -0.00133 0.00000 -0.00133 3.13757 D211 3.12764 0.00021 0.00457 0.00000 0.00457 3.13221 D212 -0.01010 0.00014 0.00269 0.00000 0.00269 -0.00741 D213 0.00153 0.00008 0.00037 0.00000 0.00037 0.00190 D214 -3.13778 -0.00004 -0.00120 0.00000 -0.00120 -3.13898 D215 3.13926 0.00015 0.00226 0.00000 0.00226 3.14152 D216 -0.00005 0.00003 0.00068 0.00000 0.00068 0.00063 D217 0.00579 -0.00008 -0.00156 0.00000 -0.00156 0.00423 D218 -3.13998 -0.00009 -0.00010 0.00000 -0.00010 -3.14008 D219 -3.13809 0.00004 0.00002 0.00000 0.00002 -3.13807 D220 -0.00067 0.00003 0.00148 0.00000 0.00148 0.00081 D221 0.03510 0.00015 0.00282 0.00000 0.00282 0.03792 D222 3.13118 0.00025 0.00614 0.00000 0.00614 3.13733 D223 -3.10788 0.00033 0.00504 0.00000 0.00504 -3.10284 D224 -0.01179 0.00043 0.00836 0.00000 0.00837 -0.00343 D225 -3.13607 -0.00015 -0.00350 0.00000 -0.00350 -3.13957 D226 0.03967 -0.00004 -0.00092 0.00000 -0.00092 0.03876 D227 0.00693 -0.00034 -0.00575 0.00000 -0.00575 0.00118 D228 -3.10051 -0.00023 -0.00316 0.00000 -0.00317 -3.10368 D229 3.10867 0.00025 0.00660 0.00000 0.00659 3.11527 D230 -0.02341 0.00017 0.00624 0.00000 0.00624 -0.01717 D231 0.01763 0.00012 0.00286 0.00000 0.00286 0.02048 D232 -3.11446 0.00005 0.00251 0.00000 0.00251 -3.11195 D233 -3.11503 -0.00026 -0.00725 0.00000 -0.00725 -3.12227 D234 0.01194 -0.00034 -0.00766 0.00000 -0.00766 0.00428 D235 -0.01459 -0.00016 -0.00419 0.00000 -0.00419 -0.01878 D236 3.11237 -0.00024 -0.00460 0.00000 -0.00460 3.10777 D237 -0.00758 -0.00003 -0.00012 0.00000 -0.00012 -0.00769 D238 3.14012 -0.00010 -0.00188 0.00000 -0.00188 3.13824 D239 3.12461 0.00005 0.00024 0.00000 0.00024 3.12484 D240 -0.01088 -0.00002 -0.00153 0.00000 -0.00153 -0.01240 D241 -0.00562 -0.00004 -0.00134 0.00000 -0.00134 -0.00696 D242 3.14097 0.00003 0.00026 0.00000 0.00026 3.14122 D243 3.12984 0.00003 0.00043 0.00000 0.00043 3.13027 D244 -0.00676 0.00010 0.00202 0.00000 0.00202 -0.00474 D245 0.00885 0.00001 0.00003 0.00000 0.00003 0.00888 D246 -3.13117 0.00012 0.00263 0.00000 0.00263 -3.12855 D247 -3.13775 -0.00006 -0.00157 0.00000 -0.00157 -3.13932 D248 0.00541 0.00006 0.00103 0.00000 0.00103 0.00644 D249 0.00099 0.00009 0.00266 0.00000 0.00266 0.00365 D250 -3.12141 0.00020 0.00319 0.00000 0.00319 -3.11823 D251 3.14102 -0.00003 0.00007 0.00000 0.00007 3.14109 D252 0.01862 0.00008 0.00059 0.00000 0.00059 0.01921 D253 -0.00758 0.00014 0.00408 0.00000 0.00408 -0.00350 D254 3.11682 0.00017 0.00512 0.00000 0.00512 3.12194 D255 3.11657 0.00004 0.00360 0.00000 0.00361 3.12018 D256 -0.04221 0.00007 0.00464 0.00000 0.00465 -0.03756 D257 0.00045 0.00012 0.00100 0.00000 0.00100 0.00145 D258 3.11118 0.00002 -0.00130 0.00000 -0.00130 3.10988 D259 -3.12672 0.00010 0.00014 0.00000 0.00014 -3.12658 D260 -0.01599 0.00000 -0.00216 0.00000 -0.00216 -0.01815 D261 -3.12129 0.00001 0.00075 0.00000 0.00075 -3.12054 D262 0.01691 -0.00002 -0.00012 0.00000 -0.00012 0.01679 D263 0.00139 0.00004 0.00189 0.00000 0.00188 0.00328 D264 3.13959 0.00001 0.00102 0.00000 0.00101 3.14061 D265 3.12234 -0.00014 -0.00157 0.00000 -0.00157 3.12077 D266 -0.01084 -0.00015 -0.00115 0.00000 -0.00115 -0.01199 D267 0.01866 -0.00003 0.00127 0.00000 0.00127 0.01993 D268 -3.11452 -0.00004 0.00168 0.00000 0.00168 -3.11283 D269 -0.00729 0.00001 -0.00017 0.00000 -0.00017 -0.00746 D270 3.13889 -0.00001 -0.00088 0.00000 -0.00088 3.13801 D271 3.12597 0.00002 -0.00058 0.00000 -0.00058 3.12539 D272 -0.01103 -0.00000 -0.00129 0.00000 -0.00129 -0.01232 D273 -0.00690 0.00003 -0.00005 0.00000 -0.00005 -0.00696 D274 -3.14066 -0.00001 -0.00075 0.00000 -0.00075 -3.14141 D275 3.13008 0.00005 0.00066 0.00000 0.00066 3.13074 D276 -0.00368 0.00001 -0.00004 0.00000 -0.00004 -0.00372 D277 0.00976 -0.00005 -0.00081 0.00000 -0.00081 0.00895 D278 -3.12843 -0.00003 0.00006 0.00000 0.00006 -3.12837 D279 -3.13969 -0.00001 -0.00012 0.00000 -0.00012 -3.13981 D280 0.00530 0.00002 0.00076 0.00000 0.00076 0.00606 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.125312 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-1.430006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664105 -0.004190 0.000448 2 6 0 -0.041561 1.199528 -0.201929 3 6 0 -1.449413 1.189809 -0.225375 4 6 0 -2.170225 0.014858 0.003009 5 6 0 -1.465327 -1.168633 0.238110 6 6 0 -0.058184 -1.197156 0.213617 7 7 0 0.595445 -2.425415 0.446527 8 6 0 0.527147 -3.564877 -0.376536 9 6 0 -0.072006 -3.723982 -1.622119 10 6 0 0.029222 -4.968005 -2.233535 11 6 0 0.716684 -6.026736 -1.624684 12 6 0 1.316459 -5.859383 -0.383848 13 6 0 1.220811 -4.620474 0.252883 14 6 0 1.701000 -4.118530 1.522117 15 6 0 1.287101 -2.772755 1.618920 16 6 0 1.520390 -2.013925 2.759555 17 6 0 2.216670 -2.613829 3.802395 18 6 0 2.660188 -3.940346 3.714121 19 6 0 2.400694 -4.700115 2.581026 20 1 0 2.726699 -5.731908 2.522373 21 1 0 3.201646 -4.378546 4.543918 22 1 0 2.415599 -2.042472 4.701295 23 1 0 1.171082 -0.993563 2.837821 24 1 0 1.849046 -6.677534 0.086575 25 1 0 0.779343 -6.983231 -2.129516 26 1 0 -0.432597 -5.117592 -3.202300 27 1 0 -0.597814 -2.912037 -2.107266 28 6 0 -2.195798 -2.350565 0.578280 29 7 0 -2.791790 -3.289629 0.874626 30 7 0 -3.581270 0.022505 -0.005127 31 6 0 -4.405385 0.425611 1.053874 32 6 0 -4.052402 0.885317 2.318312 33 6 0 -5.082810 1.214790 3.191427 34 6 0 -6.427154 1.086068 2.815030 35 6 0 -6.769764 0.620969 1.552083 36 6 0 -5.753366 0.283996 0.655783 37 6 0 -5.744594 -0.223679 -0.700207 38 6 0 -4.391631 -0.374696 -1.076965 39 6 0 -4.021686 -0.836760 -2.335698 40 6 0 -5.040343 -1.159321 -3.225000 41 6 0 -6.389590 -1.021469 -2.869793 42 6 0 -6.748978 -0.553841 -1.612474 43 1 0 -7.793075 -0.444946 -1.343250 44 1 0 -7.158776 -1.281327 -3.587085 45 1 0 -4.783129 -1.523310 -4.212668 46 1 0 -2.981542 -0.942419 -2.617092 47 1 0 -7.810159 0.518992 1.266340 48 1 0 -7.205806 1.351056 3.520132 49 1 0 -4.838805 1.577090 4.183061 50 1 0 -3.016249 0.984109 2.616306 51 6 0 -2.164226 2.383307 -0.558439 52 7 0 -2.748376 3.331506 -0.849207 53 7 0 0.627756 2.422156 -0.421104 54 6 0 1.324446 2.785961 -1.586127 55 6 0 1.553209 2.048823 -2.742337 56 6 0 2.257338 2.663226 -3.771285 57 6 0 2.713559 3.983074 -3.654784 58 6 0 2.460390 4.721271 -2.506290 59 6 0 1.753197 4.125153 -1.460449 60 6 0 1.278876 4.605259 -0.180728 61 6 0 0.573556 3.544474 0.426083 62 6 0 -0.022809 3.682859 1.675392 63 6 0 0.093161 4.911902 2.314037 64 6 0 0.791745 5.975857 1.727586 65 6 0 1.388648 5.828845 0.482771 66 1 0 1.930019 6.651155 0.029947 67 1 0 0.865570 6.920351 2.253065 68 1 0 -0.366058 5.045552 3.286345 69 1 0 -0.557755 2.866568 2.143142 70 1 0 2.797361 5.748083 -2.425911 71 1 0 3.260921 4.433166 -4.474285 72 1 0 2.453139 2.108704 -4.681346 73 1 0 1.196567 1.033220 -2.842297 74 7 0 2.077288 -0.016469 -0.015860 75 6 0 2.880842 -0.648808 -0.981363 76 6 0 2.509000 -1.347652 -2.124811 77 6 0 3.519142 -1.852585 -2.934592 78 6 0 4.871321 -1.659698 -2.620575 79 6 0 5.237023 -0.946317 -1.487434 80 6 0 4.237684 -0.432410 -0.658513 81 6 0 4.265842 0.356762 0.552434 82 6 0 2.925035 0.597566 0.922486 83 6 0 2.606354 1.304803 2.076739 84 6 0 3.653223 1.792678 2.849541 85 6 0 4.989776 1.575132 2.488590 86 6 0 5.302740 0.853701 1.344676 87 1 0 6.335858 0.674364 1.071063 88 1 0 5.782973 1.968749 3.112875 89 1 0 3.426919 2.349449 3.751303 90 1 0 1.580402 1.467560 2.375511 91 1 0 6.282227 -0.786194 -1.250038 92 1 0 5.635025 -2.066550 -3.272531 93 1 0 3.251488 -2.403039 -3.828857 94 1 0 1.470536 -1.491265 -2.388238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531714 0.0437416 0.0332583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.5654129277 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.5473013048 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.75D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 0.004012 0.001313 -0.004975 Ang= 0.75 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160483788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2484 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5744. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 5962 5924. Error on total polarization charges = 0.09883 SCF Done: E(RB3LYP) = -2482.49740098 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374158 -0.000157613 -0.000228712 2 6 -0.000184718 0.000363305 0.000488324 3 6 -0.000116136 0.000345948 0.000002291 4 6 -0.000204868 0.000001542 -0.000126996 5 6 0.000011309 -0.000190601 -0.000026788 6 6 -0.000135232 -0.000493906 -0.000039506 7 7 0.000346966 -0.000029615 0.000020558 8 6 0.000001047 0.000123286 -0.000072606 9 6 -0.000087286 -0.000011096 0.000103528 10 6 -0.000059102 -0.000000184 0.000029457 11 6 -0.000017524 0.000039207 -0.000035742 12 6 0.000122508 0.000020097 0.000072053 13 6 -0.000177544 -0.000059373 -0.000104849 14 6 0.000092821 -0.000068977 0.000038294 15 6 -0.000026818 0.000083913 -0.000009424 16 6 0.000075290 0.000075504 -0.000045989 17 6 0.000011811 -0.000077666 0.000034697 18 6 -0.000053167 0.000024056 0.000016324 19 6 -0.000012652 0.000075784 -0.000038110 20 1 -0.000025416 -0.000071741 -0.000005924 21 1 -0.000000515 -0.000029493 -0.000048807 22 1 -0.000030945 0.000024534 -0.000060736 23 1 -0.000121861 -0.000072840 -0.000113211 24 1 -0.000040512 -0.000068605 -0.000007485 25 1 -0.000000395 -0.000052152 0.000021180 26 1 0.000031499 -0.000031603 0.000038486 27 1 0.000186999 0.000017222 0.000015041 28 6 -0.000308043 0.001083208 0.000438099 29 7 0.000513760 -0.000792957 -0.000271198 30 7 -0.000128035 -0.000039696 0.000045615 31 6 0.000042261 0.000146167 0.000058759 32 6 -0.000083849 -0.000009035 0.000026921 33 6 0.000010191 -0.000006674 0.000041899 34 6 0.000024902 -0.000029520 0.000017816 35 6 -0.000047514 -0.000049278 -0.000069025 36 6 0.000036056 0.000028007 0.000116320 37 6 0.000030930 -0.000024993 -0.000122522 38 6 0.000125085 -0.000159515 -0.000098586 39 6 -0.000069832 -0.000030088 0.000003880 40 6 0.000033321 0.000012223 -0.000040210 41 6 -0.000001536 0.000019473 0.000012239 42 6 -0.000028542 0.000051179 0.000040549 43 1 0.000058420 -0.000003613 -0.000014476 44 1 0.000045032 -0.000020944 0.000028687 45 1 -0.000015905 -0.000017756 0.000067572 46 1 -0.000014206 0.000005928 0.000057679 47 1 0.000058697 0.000011862 0.000013418 48 1 0.000044920 0.000022953 -0.000025296 49 1 -0.000021907 0.000017787 -0.000065004 50 1 -0.000035664 -0.000008367 -0.000046888 51 6 -0.000381651 -0.001030626 -0.000324003 52 7 0.000486117 0.000824542 0.000251158 53 7 0.000426947 0.000365544 -0.000143207 54 6 0.000055805 -0.000259473 0.000012230 55 6 0.000133171 0.000038772 -0.000303688 56 6 -0.000008610 0.000097241 -0.000051228 57 6 -0.000120448 0.000032592 0.000020492 58 6 0.000023147 0.000007646 -0.000037376 59 6 0.000151420 -0.000180524 0.000033417 60 6 -0.000143022 0.000171897 0.000109393 61 6 -0.000055106 -0.000134846 0.000180775 62 6 -0.000021737 -0.000011821 -0.000176056 63 6 -0.000015162 -0.000041210 0.000000404 64 6 -0.000072728 -0.000021913 0.000043347 65 6 0.000081784 0.000031284 -0.000043041 66 1 -0.000043952 0.000065889 0.000018231 67 1 -0.000000226 0.000062653 -0.000015209 68 1 0.000032001 0.000017706 -0.000046527 69 1 0.000209864 0.000066189 0.000023141 70 1 -0.000016223 0.000072932 -0.000045811 71 1 0.000008692 0.000021801 0.000056100 72 1 0.000018759 -0.000064787 0.000047219 73 1 -0.000030956 0.000067581 -0.000085785 74 7 0.000124887 -0.000637376 0.000104166 75 6 -0.000114076 0.000298921 -0.000066135 76 6 0.000138859 0.000117086 0.000220027 77 6 -0.000116802 0.000012630 0.000069935 78 6 0.000082075 -0.000020032 -0.000003947 79 6 0.000091932 -0.000124407 -0.000054729 80 6 -0.000142470 -0.000003157 -0.000073953 81 6 -0.000074784 -0.000071102 0.000025815 82 6 0.000049730 0.000187271 0.000010431 83 6 0.000043316 -0.000020815 0.000027679 84 6 -0.000029214 -0.000032575 -0.000006236 85 6 -0.000029955 -0.000050002 0.000001144 86 6 0.000037541 0.000111976 -0.000056687 87 1 -0.000102776 -0.000021615 0.000029825 88 1 -0.000060363 0.000009163 -0.000012980 89 1 0.000010706 0.000017976 -0.000010479 90 1 -0.000024631 0.000029365 0.000033858 91 1 -0.000077016 0.000042694 -0.000018305 92 1 -0.000040009 0.000000999 0.000046253 93 1 0.000009728 -0.000049619 -0.000003707 94 1 0.000025495 0.000018272 0.000082451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083208 RMS 0.000169427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065219 RMS 0.000124678 Search for a local minimum. Step number 63 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -1.11D-04 DEPred=-1.43D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 9.79D-02 DXNew= 8.4090D-02 2.9364D-01 Trust test= 7.79D-01 RLast= 9.79D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00216 0.00441 0.00669 0.00823 0.00977 Eigenvalues --- 0.01041 0.01117 0.01295 0.01479 0.01590 Eigenvalues --- 0.01640 0.01647 0.01702 0.01742 0.01767 Eigenvalues --- 0.01785 0.01790 0.01815 0.01861 0.01880 Eigenvalues --- 0.01892 0.01902 0.01910 0.01920 0.01929 Eigenvalues --- 0.01936 0.01938 0.01950 0.01958 0.01986 Eigenvalues --- 0.01994 0.01999 0.02019 0.02039 0.02065 Eigenvalues --- 0.02082 0.02111 0.02119 0.02122 0.02122 Eigenvalues --- 0.02124 0.02126 0.02130 0.02137 0.02144 Eigenvalues --- 0.02148 0.02151 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02166 0.02171 Eigenvalues --- 0.02178 0.02184 0.02192 0.02193 0.02194 Eigenvalues --- 0.02194 0.02195 0.02198 0.02199 0.02200 Eigenvalues --- 0.02203 0.02205 0.02206 0.02208 0.02210 Eigenvalues --- 0.02214 0.02216 0.02219 0.02225 0.02237 Eigenvalues --- 0.02318 0.02386 0.02389 0.02573 0.02656 Eigenvalues --- 0.03112 0.03728 0.04994 0.05042 0.05244 Eigenvalues --- 0.06045 0.06857 0.09300 0.13358 0.13765 Eigenvalues --- 0.15359 0.15532 0.15725 0.15803 0.15852 Eigenvalues --- 0.15940 0.15972 0.15992 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16006 0.16015 0.16034 0.16042 0.16085 Eigenvalues --- 0.16366 0.19848 0.20810 0.21269 0.21562 Eigenvalues --- 0.21964 0.21986 0.21999 0.22000 0.22001 Eigenvalues --- 0.22062 0.22170 0.22367 0.22467 0.22599 Eigenvalues --- 0.22616 0.22650 0.22701 0.22738 0.22809 Eigenvalues --- 0.23386 0.23812 0.24172 0.24331 0.24402 Eigenvalues --- 0.24483 0.24516 0.24575 0.24639 0.24740 Eigenvalues --- 0.24865 0.24878 0.24974 0.24985 0.24993 Eigenvalues --- 0.25061 0.25102 0.25427 0.25557 0.25861 Eigenvalues --- 0.26729 0.27153 0.30302 0.31897 0.34092 Eigenvalues --- 0.34842 0.35524 0.35564 0.35566 0.35571 Eigenvalues --- 0.35572 0.35577 0.35580 0.35581 0.35582 Eigenvalues --- 0.35583 0.35583 0.35584 0.35587 0.35589 Eigenvalues --- 0.35591 0.35596 0.35603 0.35604 0.35607 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35637 Eigenvalues --- 0.35692 0.35703 0.35766 0.35812 0.35824 Eigenvalues --- 0.35974 0.36006 0.36168 0.36341 0.36565 Eigenvalues --- 0.36676 0.36752 0.37379 0.37861 0.38329 Eigenvalues --- 0.39097 0.39959 0.40380 0.40555 0.40691 Eigenvalues --- 0.40886 0.41014 0.41163 0.41817 0.42032 Eigenvalues --- 0.42363 0.42493 0.42714 0.42748 0.42821 Eigenvalues --- 0.42855 0.42924 0.42941 0.42957 0.43045 Eigenvalues --- 0.43314 0.43479 0.43677 0.43776 0.43854 Eigenvalues --- 0.44010 0.44151 0.44505 0.44562 0.44616 Eigenvalues --- 0.44635 0.44693 0.44788 0.44942 0.45042 Eigenvalues --- 0.45449 0.45697 0.45984 0.46134 0.46196 Eigenvalues --- 0.46287 0.46307 0.46320 0.46380 0.46434 Eigenvalues --- 0.46798 0.46937 0.46990 0.47004 0.47043 Eigenvalues --- 0.47062 0.47083 0.47110 0.47244 0.47377 Eigenvalues --- 0.47409 0.47424 0.47462 0.47575 0.47595 Eigenvalues --- 0.47823 0.50679 0.58278 0.59790 1.21084 Eigenvalues --- 1.34649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.68691186D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42734 0.00000 0.00000 0.30688 0.00000 En-DIIS coefs: 0.00000 0.26579 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00886693 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66435 0.00107 0.00152 0.00000 0.00152 2.66587 R2 2.66600 0.00071 0.00064 0.00000 0.00064 2.66664 R3 2.67081 0.00020 0.00027 0.00000 0.00027 2.67108 R4 2.66089 -0.00007 0.00004 0.00000 0.00004 2.66092 R5 2.66635 -0.00001 -0.00054 0.00000 -0.00054 2.66581 R6 2.64037 -0.00013 0.00007 0.00000 0.00007 2.64044 R7 2.70325 -0.00014 -0.00026 0.00000 -0.00026 2.70299 R8 2.64076 -0.00024 -0.00022 0.00000 -0.00022 2.64053 R9 2.66657 0.00006 0.00016 0.00000 0.00016 2.66673 R10 2.66006 0.00013 0.00021 0.00000 0.00021 2.66028 R11 2.70321 -0.00018 -0.00029 0.00000 -0.00029 2.70292 R12 2.66585 0.00000 -0.00035 0.00000 -0.00035 2.66550 R13 2.65940 0.00004 0.00002 0.00000 0.00002 2.65942 R14 2.65474 0.00032 0.00002 0.00000 0.00002 2.65476 R15 2.62922 0.00019 0.00020 0.00000 0.00020 2.62942 R16 2.66687 0.00014 0.00024 0.00000 0.00024 2.66711 R17 2.62643 0.00006 0.00006 0.00000 0.00006 2.62649 R18 2.04501 0.00011 0.00010 0.00000 0.00010 2.04511 R19 2.64846 0.00000 -0.00003 0.00000 -0.00003 2.64843 R20 2.04768 0.00005 0.00007 0.00000 0.00007 2.04775 R21 2.62353 -0.00003 -0.00006 0.00000 -0.00006 2.62347 R22 2.04725 0.00005 0.00008 0.00000 0.00008 2.04733 R23 2.63850 0.00006 0.00006 0.00000 0.00006 2.63856 R24 2.04782 0.00008 0.00011 0.00000 0.00011 2.04793 R25 2.73422 -0.00004 -0.00009 0.00000 -0.00009 2.73414 R26 2.66699 0.00014 0.00012 0.00000 0.00012 2.66711 R27 2.63825 0.00009 0.00007 0.00000 0.00007 2.63832 R28 2.62617 0.00023 0.00011 0.00000 0.00011 2.62628 R29 2.62679 0.00007 0.00006 0.00000 0.00006 2.62685 R30 2.04342 -0.00010 -0.00013 0.00000 -0.00013 2.04329 R31 2.64842 -0.00006 -0.00004 0.00000 -0.00004 2.64838 R32 2.04758 0.00007 0.00010 0.00000 0.00010 2.04768 R33 2.62426 -0.00003 -0.00002 0.00000 -0.00002 2.62425 R34 2.04733 0.00005 0.00006 0.00000 0.00006 2.04739 R35 2.04782 0.00007 0.00010 0.00000 0.00010 2.04792 R36 2.17513 0.00098 0.00041 0.00000 0.00041 2.17554 R37 2.64774 0.00003 0.00020 0.00000 0.00020 2.64793 R38 2.64784 0.00015 0.00014 0.00000 0.00014 2.64798 R39 2.62851 0.00005 0.00006 0.00000 0.00006 2.62856 R40 2.66952 0.00006 0.00000 0.00000 0.00000 2.66953 R41 2.62707 0.00005 0.00005 0.00000 0.00005 2.62713 R42 2.04595 0.00004 0.00004 0.00000 0.00004 2.04599 R43 2.64933 0.00006 0.00005 0.00000 0.00005 2.64938 R44 2.04766 0.00007 0.00010 0.00000 0.00010 2.04776 R45 2.62443 -0.00000 -0.00003 0.00000 -0.00003 2.62440 R46 2.04727 0.00005 0.00007 0.00000 0.00007 2.04734 R47 2.63884 0.00004 0.00005 0.00000 0.00005 2.63889 R48 2.04795 0.00006 0.00008 0.00000 0.00008 2.04804 R49 2.73620 -0.00005 -0.00014 0.00000 -0.00014 2.73607 R50 2.66931 0.00007 0.00006 0.00000 0.00006 2.66936 R51 2.63888 0.00006 0.00004 0.00000 0.00004 2.63892 R52 2.62853 0.00012 0.00007 0.00000 0.00007 2.62860 R53 2.62703 0.00006 0.00006 0.00000 0.00006 2.62710 R54 2.04601 0.00003 0.00002 0.00000 0.00002 2.04603 R55 2.64942 0.00003 0.00001 0.00000 0.00001 2.64943 R56 2.04766 0.00007 0.00010 0.00000 0.00010 2.04776 R57 2.62440 0.00003 0.00001 0.00000 0.00001 2.62440 R58 2.04726 0.00006 0.00007 0.00000 0.00007 2.04734 R59 2.04796 0.00006 0.00008 0.00000 0.00008 2.04804 R60 2.17512 0.00099 0.00042 0.00000 0.00042 2.17554 R61 2.65573 -0.00032 -0.00033 0.00000 -0.00033 2.65540 R62 2.65926 0.00011 0.00022 0.00000 0.00022 2.65948 R63 2.62701 -0.00039 -0.00034 0.00000 -0.00034 2.62667 R64 2.66783 -0.00008 -0.00018 0.00000 -0.00018 2.66765 R65 2.62667 0.00010 0.00015 0.00000 0.00015 2.62682 R66 2.04286 -0.00008 -0.00002 0.00000 -0.00002 2.04284 R67 2.64812 0.00007 0.00003 0.00000 0.00003 2.64815 R68 2.04758 0.00007 0.00011 0.00000 0.00011 2.04769 R69 2.62398 0.00004 0.00010 0.00000 0.00010 2.62407 R70 2.04734 0.00005 0.00005 0.00000 0.00005 2.04739 R71 2.63836 0.00002 -0.00002 0.00000 -0.00002 2.63834 R72 2.04785 0.00007 0.00009 0.00000 0.00009 2.04794 R73 2.73402 -0.00008 -0.00005 0.00000 -0.00005 2.73397 R74 2.66643 0.00020 0.00029 0.00000 0.00029 2.66672 R75 2.63848 0.00006 0.00006 0.00000 0.00006 2.63854 R76 2.62908 0.00024 0.00025 0.00000 0.00025 2.62933 R77 2.62656 0.00006 0.00004 0.00000 0.00004 2.62660 R78 2.04518 0.00004 0.00007 0.00000 0.00007 2.04525 R79 2.64828 0.00008 0.00003 0.00000 0.00003 2.64831 R80 2.04765 0.00005 0.00008 0.00000 0.00008 2.04773 R81 2.62357 -0.00004 -0.00007 0.00000 -0.00007 2.62350 R82 2.04723 0.00006 0.00008 0.00000 0.00008 2.04732 R83 2.04783 0.00008 0.00011 0.00000 0.00011 2.04793 R84 2.65757 0.00011 0.00027 0.00000 0.00027 2.65784 R85 2.65653 0.00020 0.00061 0.00000 0.00061 2.65714 R86 2.62809 0.00027 0.00022 0.00000 0.00022 2.62831 R87 2.66718 0.00011 0.00013 0.00000 0.00014 2.66731 R88 2.62603 0.00011 0.00013 0.00000 0.00013 2.62616 R89 2.04268 0.00004 0.00002 0.00000 0.00002 2.04270 R90 2.64845 -0.00003 -0.00014 0.00000 -0.00014 2.64831 R91 2.04785 0.00002 0.00003 0.00000 0.00003 2.04788 R92 2.62302 0.00004 -0.00000 0.00000 -0.00000 2.62302 R93 2.04738 0.00006 0.00007 0.00000 0.00007 2.04746 R94 2.63878 0.00000 -0.00004 0.00000 -0.00004 2.63875 R95 2.04793 0.00009 0.00012 0.00000 0.00012 2.04805 R96 2.73193 -0.00005 -0.00018 0.00000 -0.00019 2.73175 R97 2.66759 0.00015 0.00008 0.00000 0.00008 2.66766 R98 2.63869 0.00008 0.00007 0.00000 0.00007 2.63876 R99 2.62804 -0.00002 -0.00001 0.00000 -0.00001 2.62803 R100 2.62609 0.00009 0.00012 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-0.00000 -0.00047 0.00000 -0.00047 3.12609 D184 -0.00470 0.00001 0.00020 0.00000 0.00020 -0.00450 D185 0.01000 0.00000 0.00023 0.00000 0.00023 0.01024 D186 -3.12074 -0.00001 0.00024 0.00000 0.00024 -3.12050 D187 3.14124 -0.00002 -0.00044 0.00000 -0.00044 3.14080 D188 0.01049 -0.00002 -0.00043 0.00000 -0.00043 0.01006 D189 0.01151 -0.00001 0.00018 0.00000 0.00018 0.01169 D190 -3.08965 -0.00002 0.00010 0.00000 0.00010 -3.08955 D191 -3.14091 0.00000 0.00017 0.00000 0.00017 -3.14074 D192 0.04111 -0.00001 0.00009 0.00000 0.00009 0.04121 D193 -0.00402 -0.00001 -0.00022 0.00000 -0.00022 -0.00425 D194 -3.13920 0.00001 -0.00007 0.00000 -0.00007 -3.13927 D195 3.10075 -0.00000 -0.00015 0.00000 -0.00015 3.10060 D196 -0.03442 0.00002 0.00000 0.00000 0.00000 -0.03442 D197 0.02547 0.00002 -0.00033 0.00000 -0.00033 0.02514 D198 -3.13434 0.00008 -0.00008 0.00000 -0.00008 -3.13442 D199 -3.12149 0.00000 -0.00046 0.00000 -0.00046 -3.12195 D200 0.00188 0.00006 -0.00021 0.00000 -0.00021 0.00167 D201 3.12850 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0.00002 0.00001 0.00000 0.00001 -3.13806 D220 0.00081 0.00001 0.00040 0.00000 0.00040 0.00120 D221 0.03792 0.00007 0.00074 0.00000 0.00074 0.03865 D222 3.13733 0.00007 0.00165 0.00000 0.00165 3.13898 D223 -3.10284 0.00016 0.00139 0.00000 0.00139 -3.10144 D224 -0.00343 0.00016 0.00231 0.00000 0.00231 -0.00112 D225 -3.13957 -0.00005 -0.00094 0.00000 -0.00094 -3.14051 D226 0.03876 -0.00000 -0.00027 0.00000 -0.00027 0.03849 D227 0.00118 -0.00014 -0.00160 0.00000 -0.00160 -0.00042 D228 -3.10368 -0.00009 -0.00092 0.00000 -0.00092 -3.10461 D229 3.11527 0.00007 0.00183 0.00000 0.00183 3.11710 D230 -0.01717 0.00005 0.00174 0.00000 0.00174 -0.01543 D231 0.02048 0.00007 0.00080 0.00000 0.00080 0.02128 D232 -3.11195 0.00004 0.00071 0.00000 0.00071 -3.11124 D233 -3.12227 -0.00008 -0.00201 0.00000 -0.00201 -3.12428 D234 0.00428 -0.00011 -0.00210 0.00000 -0.00210 0.00217 D235 -0.01878 -0.00008 -0.00117 0.00000 -0.00116 -0.01995 D236 3.10777 -0.00011 -0.00126 0.00000 -0.00126 3.10651 D237 -0.00769 -0.00002 -0.00004 0.00000 -0.00004 -0.00773 D238 3.13824 -0.00004 -0.00052 0.00000 -0.00052 3.13772 D239 3.12484 0.00001 0.00005 0.00000 0.00005 3.12489 D240 -0.01240 -0.00002 -0.00043 0.00000 -0.00043 -0.01284 D241 -0.00696 -0.00002 -0.00037 0.00000 -0.00037 -0.00733 D242 3.14122 0.00001 0.00006 0.00000 0.00006 3.14128 D243 3.13027 -0.00000 0.00011 0.00000 0.00011 3.13038 D244 -0.00474 0.00003 0.00054 0.00000 0.00054 -0.00419 D245 0.00888 0.00001 0.00002 0.00000 0.00002 0.00889 D246 -3.12855 0.00005 0.00072 0.00000 0.00072 -3.12783 D247 -3.13932 -0.00002 -0.00042 0.00000 -0.00042 -3.13974 D248 0.00644 0.00002 0.00029 0.00000 0.00029 0.00672 D249 0.00365 0.00004 0.00073 0.00000 0.00073 0.00439 D250 -3.11823 0.00008 0.00086 0.00000 0.00086 -3.11737 D251 3.14109 -0.00000 0.00003 0.00000 0.00003 3.14112 D252 0.01921 0.00004 0.00016 0.00000 0.00016 0.01936 D253 -0.00350 0.00003 0.00111 0.00000 0.00111 -0.00240 D254 3.12194 0.00005 0.00144 0.00000 0.00144 3.12338 D255 3.12018 -0.00001 0.00100 0.00000 0.00100 3.12117 D256 -0.03756 0.00002 0.00133 0.00000 0.00133 -0.03624 D257 0.00145 0.00007 0.00030 0.00000 0.00030 0.00174 D258 3.10988 0.00002 -0.00030 0.00000 -0.00030 3.10958 D259 -3.12658 0.00005 0.00002 0.00000 0.00002 -3.12656 D260 -0.01815 0.00000 -0.00057 0.00000 -0.00057 -0.01872 D261 -3.12054 -0.00002 0.00015 0.00000 0.00015 -3.12039 D262 0.01679 -0.00002 -0.00007 0.00000 -0.00007 0.01671 D263 0.00328 0.00001 0.00051 0.00000 0.00051 0.00379 D264 3.14061 0.00001 0.00029 0.00000 0.00029 3.14089 D265 3.12077 -0.00006 -0.00040 0.00000 -0.00040 3.12037 D266 -0.01199 -0.00007 -0.00028 0.00000 -0.00028 -0.01227 D267 0.01993 -0.00001 0.00033 0.00000 0.00033 0.02026 D268 -3.11283 -0.00001 0.00046 0.00000 0.00046 -3.11237 D269 -0.00746 0.00000 -0.00005 0.00000 -0.00005 -0.00751 D270 3.13801 -0.00000 -0.00025 0.00000 -0.00025 3.13777 D271 3.12539 0.00000 -0.00017 0.00000 -0.00017 3.12523 D272 -0.01232 -0.00000 -0.00037 0.00000 -0.00037 -0.01268 D273 -0.00696 0.00001 -0.00001 0.00000 -0.00001 -0.00697 D274 -3.14141 -0.00001 -0.00022 0.00000 -0.00022 3.14156 D275 3.13074 0.00002 0.00019 0.00000 0.00019 3.13093 D276 -0.00372 0.00000 -0.00002 0.00000 -0.00002 -0.00373 D277 0.00895 -0.00002 -0.00022 0.00000 -0.00022 0.00872 D278 -3.12837 -0.00001 -0.00000 0.00000 -0.00000 -3.12838 D279 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D280 0.00606 0.00000 0.00021 0.00000 0.00021 0.00626 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.033520 0.001800 NO RMS Displacement 0.008867 0.001200 NO Predicted change in Energy=-1.353038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662673 -0.002966 -0.001956 2 6 0 -0.046124 1.199289 -0.207670 3 6 0 -1.453958 1.185738 -0.231497 4 6 0 -2.171768 0.009253 -0.001337 5 6 0 -1.464441 -1.172472 0.234653 6 6 0 -0.057093 -1.197727 0.211949 7 7 0 0.598174 -2.424181 0.448615 8 6 0 0.537378 -3.564114 -0.374404 9 6 0 -0.060851 -3.727457 -1.620000 10 6 0 0.048394 -4.971002 -2.231082 11 6 0 0.742318 -6.025234 -1.621785 12 6 0 1.340617 -5.853860 -0.380823 13 6 0 1.237560 -4.615291 0.255478 14 6 0 1.714660 -4.109944 1.524475 15 6 0 1.293082 -2.766439 1.620591 16 6 0 1.522665 -2.005638 2.760737 17 6 0 2.222899 -2.600961 3.803593 18 6 0 2.673824 -3.925004 3.716023 19 6 0 2.418055 -4.686897 2.583518 20 1 0 2.749933 -5.716899 2.525348 21 1 0 3.217943 -4.359683 4.545973 22 1 0 2.419215 -2.027870 4.702028 23 1 0 1.168091 -0.987133 2.838545 24 1 0 1.878159 -6.668691 0.089859 25 1 0 0.810925 -6.981571 -2.126229 26 1 0 -0.412728 -5.123989 -3.199688 27 1 0 -0.592913 -2.919484 -2.105078 28 6 0 -2.193672 -2.354980 0.574828 29 7 0 -2.788939 -3.294848 0.870928 30 7 0 -3.582921 0.013928 -0.007424 31 6 0 -4.405364 0.420224 1.051795 32 6 0 -4.050120 0.885111 2.313735 33 6 0 -5.079040 1.215808 3.188184 34 6 0 -6.424091 1.082842 2.815708 35 6 0 -6.768891 0.611855 1.555557 36 6 0 -5.754053 0.273676 0.657905 37 6 0 -5.747637 -0.240624 -0.695523 38 6 0 -4.395309 -0.390644 -1.075060 39 6 0 -4.027703 -0.857168 -2.332873 40 6 0 -5.048046 -1.185888 -3.218029 41 6 0 -6.396663 -1.049380 -2.859901 42 6 0 -6.753708 -0.576815 -1.603757 43 1 0 -7.797359 -0.468792 -1.332294 44 1 0 -7.167225 -1.314200 -3.573951 45 1 0 -4.792626 -1.553585 -4.204848 46 1 0 -2.988116 -0.961381 -2.616895 47 1 0 -7.809839 0.506303 1.272977 48 1 0 -7.201561 1.349052 3.521709 49 1 0 -4.833244 1.582240 4.177912 50 1 0 -3.013442 0.986560 2.609072 51 6 0 -2.172910 2.375782 -0.567397 52 7 0 -2.760238 3.321520 -0.860639 53 7 0 0.618340 2.423977 -0.428251 54 6 0 1.321027 2.783967 -1.590643 55 6 0 1.555812 2.043147 -2.743070 56 6 0 2.264333 2.654635 -3.770846 57 6 0 2.718920 3.975298 -3.657006 58 6 0 2.459279 4.717321 -2.512369 59 6 0 1.747591 4.124036 -1.467983 60 6 0 1.266513 4.608544 -0.192478 61 6 0 0.559111 3.549246 0.414869 62 6 0 -0.043483 3.691935 1.660847 63 6 0 0.068486 4.923507 2.295367 64 6 0 0.768956 5.985892 1.708277 65 6 0 1.371759 5.834822 0.466838 66 1 0 1.914567 6.655976 0.013502 67 1 0 0.839247 6.932542 2.230439 68 1 0 -0.395868 5.060572 3.264802 69 1 0 -0.581033 2.877487 2.128915 70 1 0 2.794613 5.744854 -2.433710 71 1 0 3.269461 4.423017 -4.475713 72 1 0 2.464659 2.096893 -4.678018 73 1 0 1.200482 1.026940 -2.841453 74 7 0 2.076061 -0.012146 -0.014384 75 6 0 2.885506 -0.644954 -0.974856 76 6 0 2.520694 -1.347788 -2.118262 77 6 0 3.535729 -1.854100 -2.921148 78 6 0 4.885950 -1.658754 -2.600612 79 6 0 5.244762 -0.941082 -1.467979 80 6 0 4.240510 -0.425374 -0.646177 81 6 0 4.261729 0.368692 0.561591 82 6 0 2.918783 0.607981 0.924963 83 6 0 2.594013 1.318899 2.075244 84 6 0 3.636711 1.812202 2.850348 85 6 0 4.975236 1.596441 2.495700 86 6 0 5.294362 0.871327 1.355872 87 1 0 6.329034 0.693290 1.087013 88 1 0 5.765100 1.994462 3.121477 89 1 0 3.405379 2.372076 3.748921 90 1 0 1.566626 1.480459 2.369628 91 1 0 6.288549 -0.778440 -1.225828 92 1 0 5.653621 -2.066702 -3.247268 93 1 0 3.273307 -2.407990 -3.814861 94 1 0 1.483864 -1.493556 -2.386940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532030 0.0437363 0.0332387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.6463660169 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.6282609471 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.73D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001104 0.000340 -0.001336 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161230683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3285 1714. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-14 for 2784 2772. Error on total polarization charges = 0.09877 SCF Done: E(RB3LYP) = -2482.49740739 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209289 -0.000070329 -0.000108984 2 6 -0.000054057 0.000181391 0.000213350 3 6 -0.000030321 0.000127447 0.000007579 4 6 -0.000093881 0.000007176 -0.000059088 5 6 0.000005456 -0.000072135 -0.000010143 6 6 -0.000002182 -0.000255997 -0.000017274 7 7 0.000088902 -0.000029170 0.000081389 8 6 0.000038347 0.000051127 -0.000078321 9 6 -0.000037626 -0.000013321 0.000054224 10 6 -0.000025369 0.000000970 0.000016614 11 6 -0.000007063 0.000015098 -0.000014363 12 6 0.000049398 0.000013110 0.000036534 13 6 -0.000083680 -0.000027183 -0.000047227 14 6 0.000041546 -0.000037888 0.000019568 15 6 0.000033100 0.000025553 -0.000039847 16 6 0.000031854 0.000029925 -0.000031453 17 6 0.000011326 -0.000032185 0.000020104 18 6 -0.000027754 0.000004275 0.000013875 19 6 -0.000018799 0.000039256 -0.000017113 20 1 -0.000010703 -0.000038214 -0.000002146 21 1 0.000000053 -0.000018858 -0.000024830 22 1 -0.000015956 0.000010842 -0.000028636 23 1 -0.000066221 0.000005242 -0.000066797 24 1 -0.000017224 -0.000034942 -0.000004970 25 1 -0.000000962 -0.000026260 0.000013782 26 1 0.000014530 -0.000012121 0.000023270 27 1 0.000104067 0.000020527 0.000007782 28 6 -0.000175016 0.000515858 0.000223622 29 7 0.000261706 -0.000397673 -0.000138506 30 7 -0.000092549 -0.000012609 0.000023798 31 6 0.000019721 0.000063566 0.000027551 32 6 -0.000041960 0.000000340 0.000015348 33 6 0.000003906 -0.000001963 0.000018541 34 6 0.000011978 -0.000014286 0.000005636 35 6 -0.000020672 -0.000026579 -0.000031704 36 6 0.000016974 0.000020537 0.000055040 37 6 0.000016086 -0.000020203 -0.000057924 38 6 0.000053482 -0.000072914 -0.000040132 39 6 -0.000030111 -0.000012710 0.000004999 40 6 0.000013991 0.000004933 -0.000018165 41 6 0.000001107 0.000011575 0.000005918 42 6 -0.000011723 0.000028958 0.000019174 43 1 0.000029834 -0.000000747 -0.000007512 44 1 0.000023626 -0.000008653 0.000015341 45 1 -0.000008188 -0.000007094 0.000034427 46 1 -0.000012493 0.000000511 0.000028259 47 1 0.000029803 0.000005703 0.000006878 48 1 0.000022896 0.000010829 -0.000014418 49 1 -0.000011520 0.000007907 -0.000033757 50 1 -0.000018922 -0.000001770 -0.000023369 51 6 -0.000200915 -0.000495953 -0.000165540 52 7 0.000251913 0.000413455 0.000123831 53 7 0.000142515 0.000169223 -0.000098101 54 6 0.000046677 -0.000110871 0.000038448 55 6 0.000052994 0.000010470 -0.000141619 56 6 0.000000611 0.000041606 -0.000030016 57 6 -0.000059074 0.000022605 0.000003390 58 6 0.000004021 -0.000000600 -0.000015323 59 6 0.000079025 -0.000075496 0.000015302 60 6 -0.000061531 0.000077055 0.000047215 61 6 -0.000020786 -0.000061653 0.000099393 62 6 -0.000019515 0.000002768 -0.000086890 63 6 -0.000006812 -0.000022107 -0.000004052 64 6 -0.000033819 -0.000008607 0.000018349 65 6 0.000032758 0.000010449 -0.000020837 66 1 -0.000020604 0.000034090 0.000008772 67 1 -0.000001927 0.000031045 -0.000010434 68 1 0.000014821 0.000007146 -0.000025412 69 1 0.000115062 0.000021588 0.000011876 70 1 -0.000009056 0.000039075 -0.000021165 71 1 0.000002245 0.000014439 0.000027250 72 1 0.000008247 -0.000029715 0.000023266 73 1 -0.000016369 0.000025258 -0.000055370 74 7 0.000044934 -0.000276188 0.000056000 75 6 -0.000051981 0.000109770 -0.000040060 76 6 0.000064097 0.000064755 0.000113141 77 6 -0.000045607 0.000007410 0.000038221 78 6 0.000034687 -0.000011130 -0.000002294 79 6 0.000048803 -0.000053461 -0.000023183 80 6 -0.000061246 0.000022387 -0.000017378 81 6 -0.000038223 -0.000052086 -0.000003326 82 6 0.000023246 0.000087925 0.000012865 83 6 0.000006867 -0.000005829 0.000005272 84 6 -0.000006522 -0.000016905 -0.000006682 85 6 -0.000015458 -0.000021934 0.000003258 86 6 0.000014288 0.000051277 -0.000026170 87 1 -0.000051514 -0.000013397 0.000015786 88 1 -0.000030414 0.000004549 -0.000008239 89 1 0.000005051 0.000007983 -0.000006866 90 1 -0.000006480 0.000011724 0.000014247 91 1 -0.000039586 0.000020961 -0.000011736 92 1 -0.000020485 -0.000001747 0.000022782 93 1 0.000005970 -0.000021988 0.000000767 94 1 0.000019647 0.000013805 0.000045338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515858 RMS 0.000081580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513351 RMS 0.000062369 Search for a local minimum. Step number 64 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -6.41D-06 DEPred=-1.35D-05 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.73D-02 DXMaxT set to 8.41D-02 ITU= 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00250 0.00448 0.00566 0.00900 0.00980 Eigenvalues --- 0.01025 0.01100 0.01328 0.01457 0.01580 Eigenvalues --- 0.01640 0.01665 0.01707 0.01759 0.01770 Eigenvalues --- 0.01773 0.01791 0.01822 0.01852 0.01868 Eigenvalues --- 0.01889 0.01905 0.01913 0.01919 0.01926 Eigenvalues --- 0.01935 0.01937 0.01952 0.01969 0.01989 Eigenvalues --- 0.01991 0.02003 0.02016 0.02032 0.02069 Eigenvalues --- 0.02089 0.02108 0.02119 0.02122 0.02122 Eigenvalues --- 0.02124 0.02126 0.02131 0.02136 0.02145 Eigenvalues --- 0.02148 0.02152 0.02153 0.02154 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02166 0.02173 Eigenvalues --- 0.02178 0.02185 0.02189 0.02193 0.02194 Eigenvalues --- 0.02194 0.02195 0.02197 0.02199 0.02199 Eigenvalues --- 0.02203 0.02205 0.02207 0.02209 0.02210 Eigenvalues --- 0.02213 0.02215 0.02222 0.02227 0.02230 Eigenvalues --- 0.02293 0.02351 0.02393 0.02548 0.02776 Eigenvalues --- 0.03113 0.04172 0.04997 0.05036 0.05286 Eigenvalues --- 0.06267 0.06501 0.09046 0.13462 0.13708 Eigenvalues --- 0.15265 0.15655 0.15720 0.15777 0.15890 Eigenvalues --- 0.15951 0.15982 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16009 0.16018 0.16033 0.16045 0.16091 Eigenvalues --- 0.16959 0.20432 0.20779 0.20967 0.21662 Eigenvalues --- 0.21959 0.21986 0.21999 0.22001 0.22001 Eigenvalues --- 0.22075 0.22145 0.22331 0.22516 0.22598 Eigenvalues --- 0.22606 0.22638 0.22678 0.22747 0.22826 Eigenvalues --- 0.23599 0.23796 0.24150 0.24226 0.24414 Eigenvalues --- 0.24506 0.24541 0.24573 0.24681 0.24756 Eigenvalues --- 0.24869 0.24898 0.24974 0.24981 0.24990 Eigenvalues --- 0.25069 0.25118 0.25453 0.25717 0.26183 Eigenvalues --- 0.26733 0.28424 0.30713 0.31003 0.34018 Eigenvalues --- 0.34785 0.35559 0.35564 0.35569 0.35571 Eigenvalues --- 0.35573 0.35578 0.35580 0.35581 0.35582 Eigenvalues --- 0.35583 0.35583 0.35584 0.35586 0.35589 Eigenvalues --- 0.35591 0.35597 0.35604 0.35605 0.35608 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35666 Eigenvalues --- 0.35697 0.35710 0.35774 0.35818 0.35888 Eigenvalues --- 0.35957 0.36044 0.36241 0.36372 0.36585 Eigenvalues --- 0.36648 0.36770 0.37562 0.37800 0.38602 Eigenvalues --- 0.38823 0.40028 0.40228 0.40585 0.40700 Eigenvalues --- 0.40884 0.41014 0.41175 0.41815 0.41923 Eigenvalues --- 0.42441 0.42521 0.42704 0.42762 0.42811 Eigenvalues --- 0.42870 0.42920 0.42949 0.43004 0.43140 Eigenvalues --- 0.43293 0.43523 0.43677 0.43776 0.43964 Eigenvalues --- 0.44045 0.44184 0.44508 0.44576 0.44622 Eigenvalues --- 0.44658 0.44753 0.44841 0.45020 0.45214 Eigenvalues --- 0.45359 0.45811 0.46039 0.46115 0.46200 Eigenvalues --- 0.46304 0.46328 0.46343 0.46350 0.46474 Eigenvalues --- 0.46792 0.46939 0.46990 0.47004 0.47041 Eigenvalues --- 0.47069 0.47088 0.47112 0.47217 0.47396 Eigenvalues --- 0.47420 0.47451 0.47483 0.47552 0.47678 Eigenvalues --- 0.47940 0.51129 0.57789 0.60230 1.21019 Eigenvalues --- 1.34650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.10066244D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.68501 0.37916 0.05254 0.22662 1.02669 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00854848 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66587 0.00051 0.00044 0.00079 0.00123 2.66710 R2 2.66664 0.00038 0.00035 0.00090 0.00125 2.66788 R3 2.67108 0.00010 0.00000 -0.00006 -0.00006 2.67102 R4 2.66092 -0.00002 0.00012 0.00024 0.00036 2.66128 R5 2.66581 0.00002 -0.00009 -0.00002 -0.00011 2.66569 R6 2.64044 -0.00009 -0.00010 -0.00003 -0.00013 2.64032 R7 2.70299 -0.00005 0.00000 -0.00020 -0.00020 2.70278 R8 2.64053 -0.00013 -0.00016 0.00002 -0.00013 2.64040 R9 2.66673 -0.00000 -0.00029 0.00022 -0.00008 2.66665 R10 2.66028 0.00003 0.00009 0.00022 0.00032 2.66060 R11 2.70292 -0.00007 -0.00002 -0.00020 -0.00022 2.70269 R12 2.66550 0.00001 0.00005 -0.00042 -0.00037 2.66513 R13 2.65942 -0.00000 -0.00011 0.00039 0.00027 2.65969 R14 2.65476 0.00018 0.00035 0.00030 0.00065 2.65540 R15 2.62942 0.00010 0.00013 0.00017 0.00030 2.62971 R16 2.66711 0.00006 -0.00001 0.00013 0.00012 2.66723 R17 2.62649 0.00003 0.00000 0.00006 0.00006 2.62655 R18 2.04511 0.00007 0.00013 0.00005 0.00017 2.04528 R19 2.64843 0.00001 0.00004 0.00003 0.00007 2.64850 R20 2.04775 0.00003 0.00004 0.00007 0.00011 2.04786 R21 2.62347 -0.00001 0.00000 -0.00004 -0.00003 2.62344 R22 2.04733 0.00003 0.00004 0.00008 0.00012 2.04745 R23 2.63856 0.00003 0.00003 0.00000 0.00004 2.63859 R24 2.04793 0.00004 0.00005 0.00013 0.00017 2.04810 R25 2.73414 -0.00001 0.00003 -0.00007 -0.00004 2.73410 R26 2.66711 0.00008 0.00019 0.00001 0.00020 2.66730 R27 2.63832 0.00005 0.00004 0.00005 0.00009 2.63841 R28 2.62628 0.00014 0.00046 -0.00018 0.00028 2.62656 R29 2.62685 0.00003 0.00001 0.00005 0.00006 2.62690 R30 2.04329 -0.00001 0.00021 -0.00033 -0.00012 2.04317 R31 2.64838 -0.00002 0.00002 -0.00003 -0.00000 2.64837 R32 2.04768 0.00004 0.00003 0.00009 0.00012 2.04780 R33 2.62425 -0.00002 -0.00009 0.00003 -0.00006 2.62419 R34 2.04739 0.00003 0.00004 0.00010 0.00014 2.04753 R35 2.04792 0.00004 0.00005 0.00011 0.00016 2.04807 R36 2.17554 0.00050 0.00023 0.00049 0.00072 2.17626 R37 2.64793 0.00001 0.00019 0.00016 0.00035 2.64829 R38 2.64798 0.00008 0.00015 0.00033 0.00048 2.64845 R39 2.62856 0.00003 0.00007 0.00009 0.00016 2.62872 R40 2.66953 0.00003 -0.00002 0.00011 0.00008 2.66961 R41 2.62713 0.00003 0.00002 0.00007 0.00010 2.62722 R42 2.04599 0.00002 0.00004 0.00004 0.00007 2.04606 R43 2.64938 0.00003 0.00004 0.00001 0.00005 2.64943 R44 2.04776 0.00003 0.00004 0.00011 0.00015 2.04791 R45 2.62440 0.00000 0.00002 -0.00000 0.00002 2.62443 R46 2.04734 0.00003 0.00004 0.00009 0.00013 2.04747 R47 2.63889 0.00002 0.00002 0.00005 0.00007 2.63896 R48 2.04804 0.00003 0.00003 0.00009 0.00013 2.04816 R49 2.73607 -0.00002 0.00003 -0.00011 -0.00007 2.73599 R50 2.66936 0.00004 -0.00001 0.00011 0.00010 2.66947 R51 2.63892 0.00003 0.00002 0.00008 0.00010 2.63902 R52 2.62860 0.00006 0.00007 0.00019 0.00026 2.62887 R53 2.62710 0.00003 0.00003 0.00005 0.00008 2.62718 R54 2.04603 0.00002 0.00005 0.00001 0.00007 2.04610 R55 2.64943 0.00002 0.00003 0.00001 0.00004 2.64948 R56 2.04776 0.00004 0.00004 0.00011 0.00015 2.04792 R57 2.62440 0.00002 0.00003 -0.00000 0.00003 2.62443 R58 2.04734 0.00003 0.00004 0.00009 0.00013 2.04746 R59 2.04804 0.00003 0.00003 0.00010 0.00013 2.04817 R60 2.17554 0.00050 0.00024 0.00047 0.00071 2.17625 R61 2.65540 -0.00014 0.00019 0.00004 0.00023 2.65562 R62 2.65948 0.00005 -0.00005 0.00041 0.00036 2.65983 R63 2.62667 -0.00019 0.00021 -0.00012 0.00009 2.62676 R64 2.66765 -0.00003 0.00013 0.00008 0.00021 2.66786 R65 2.62682 0.00004 0.00008 -0.00003 0.00004 2.62686 R66 2.04284 -0.00003 0.00008 -0.00019 -0.00011 2.04273 R67 2.64815 0.00005 0.00003 -0.00001 0.00002 2.64818 R68 2.04769 0.00004 0.00004 0.00008 0.00012 2.04781 R69 2.62407 0.00002 -0.00004 -0.00001 -0.00004 2.62403 R70 2.04739 0.00003 0.00003 0.00011 0.00014 2.04753 R71 2.63834 0.00001 -0.00001 0.00006 0.00005 2.63839 R72 2.04794 0.00004 0.00005 0.00011 0.00016 2.04810 R73 2.73397 -0.00003 0.00010 -0.00016 -0.00006 2.73391 R74 2.66672 0.00009 -0.00007 0.00025 0.00018 2.66691 R75 2.63854 0.00003 0.00004 0.00001 0.00004 2.63859 R76 2.62933 0.00012 0.00008 0.00031 0.00038 2.62971 R77 2.62660 0.00003 0.00000 0.00011 0.00012 2.62671 R78 2.04525 0.00003 0.00014 0.00006 0.00020 2.04545 R79 2.64831 0.00004 0.00006 -0.00002 0.00004 2.64835 R80 2.04773 0.00003 0.00003 0.00008 0.00011 2.04784 R81 2.62350 -0.00001 0.00001 -0.00003 -0.00001 2.62348 R82 2.04732 0.00003 0.00004 0.00008 0.00013 2.04744 R83 2.04793 0.00004 0.00004 0.00013 0.00018 2.04811 R84 2.65784 0.00005 -0.00004 0.00063 0.00059 2.65843 R85 2.65714 0.00010 0.00010 0.00016 0.00025 2.65739 R86 2.62831 0.00013 0.00011 0.00039 0.00049 2.62880 R87 2.66731 0.00004 0.00005 0.00004 0.00010 2.66741 R88 2.62616 0.00005 0.00005 0.00012 0.00018 2.62633 R89 2.04270 0.00003 0.00005 0.00011 0.00016 2.04286 R90 2.64831 -0.00001 0.00003 -0.00005 -0.00002 2.64829 R91 2.04788 0.00001 0.00002 0.00004 0.00005 2.04793 R92 2.62302 0.00003 0.00003 -0.00001 0.00002 2.62304 R93 2.04746 0.00003 0.00004 0.00009 0.00013 2.04758 R94 2.63875 -0.00000 0.00000 -0.00004 -0.00004 2.63871 R95 2.04805 0.00004 0.00006 0.00015 0.00022 2.04826 R96 2.73175 -0.00002 0.00006 0.00004 0.00010 2.73185 R97 2.66766 0.00008 0.00003 0.00012 0.00015 2.66782 R98 2.63876 0.00004 0.00002 0.00003 0.00005 2.63881 R99 2.62803 0.00000 0.00007 0.00009 0.00016 2.62819 R100 2.62621 0.00004 0.00002 0.00015 0.00016 2.62637 R101 2.04255 -0.00001 0.00006 -0.00006 -0.00000 2.04255 R102 2.64830 0.00003 0.00006 -0.00002 0.00004 2.64834 R103 2.04790 0.00001 0.00002 0.00004 0.00006 2.04796 R104 2.62314 -0.00002 0.00001 0.00005 0.00006 2.62320 R105 2.04746 0.00003 0.00004 0.00009 0.00012 2.04758 R106 2.04800 0.00005 0.00007 0.00014 0.00020 2.04821 A1 2.07989 -0.00009 -0.00015 0.00011 -0.00003 2.07986 A2 2.10210 0.00013 0.00038 0.00037 0.00075 2.10285 A3 2.10119 -0.00004 -0.00023 -0.00049 -0.00072 2.10047 A4 2.09048 -0.00007 -0.00010 -0.00032 -0.00041 2.09007 A5 2.12469 0.00038 0.00060 0.00058 0.00118 2.12588 A6 2.06763 -0.00031 -0.00048 -0.00033 -0.00080 2.06682 A7 2.11641 0.00004 0.00011 0.00001 0.00012 2.11653 A8 2.09268 0.00010 0.00021 0.00061 0.00082 2.09350 A9 2.07258 -0.00013 -0.00034 -0.00070 -0.00104 2.07154 A10 2.07128 0.00014 0.00010 0.00053 0.00063 2.07192 A11 2.10624 -0.00003 -0.00011 -0.00022 -0.00033 2.10590 A12 2.10566 -0.00012 0.00001 -0.00031 -0.00030 2.10536 A13 2.11590 0.00006 0.00002 -0.00019 -0.00017 2.11573 A14 2.07290 -0.00023 -0.00020 -0.00092 -0.00112 2.07178 A15 2.09289 0.00017 0.00018 0.00098 0.00116 2.09405 A16 2.09113 -0.00008 0.00005 -0.00013 -0.00008 2.09105 A17 2.12312 0.00019 0.00010 0.00009 0.00020 2.12331 A18 2.06839 -0.00011 -0.00019 0.00002 -0.00017 2.06822 A19 2.19705 -0.00003 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0.00030 -0.00024 0.00006 -3.12044 D187 3.14080 -0.00001 -0.00035 -0.00035 -0.00069 3.14010 D188 0.01006 -0.00001 -0.00012 -0.00048 -0.00060 0.00946 D189 0.01169 -0.00000 0.00031 -0.00008 0.00023 0.01192 D190 -3.08955 -0.00001 0.00052 -0.00120 -0.00068 -3.09023 D191 -3.14074 -0.00000 0.00009 0.00005 0.00014 -3.14060 D192 0.04121 -0.00001 0.00030 -0.00107 -0.00078 0.04043 D193 -0.00425 -0.00001 -0.00009 -0.00041 -0.00050 -0.00475 D194 -3.13927 0.00000 0.00015 -0.00049 -0.00034 -3.13961 D195 3.10060 0.00000 -0.00028 0.00061 0.00033 3.10093 D196 -0.03442 0.00001 -0.00004 0.00053 0.00049 -0.03393 D197 0.02514 0.00001 0.00046 -0.00015 0.00031 0.02546 D198 -3.13442 0.00004 0.00021 -0.00027 -0.00006 -3.13448 D199 -3.12195 0.00000 0.00026 -0.00008 0.00018 -3.12178 D200 0.00167 0.00003 0.00001 -0.00021 -0.00020 0.00147 D201 3.12881 -0.00002 -0.00015 0.00041 0.00027 3.12908 D202 -0.01046 -0.00002 -0.00032 0.00023 -0.00009 -0.01055 D203 -0.00556 -0.00001 0.00012 0.00033 0.00045 -0.00511 D204 3.13836 -0.00000 -0.00006 0.00015 0.00009 3.13845 D205 3.12352 0.00000 -0.00040 -0.00023 -0.00064 3.12288 D206 -0.01574 -0.00004 -0.00075 -0.00113 -0.00188 -0.01762 D207 0.00400 -0.00003 -0.00010 -0.00008 -0.00018 0.00382 D208 -3.13526 -0.00007 -0.00044 -0.00097 -0.00142 -3.13668 D209 -0.00583 0.00001 0.00006 0.00024 0.00030 -0.00553 D210 3.13721 -0.00001 -0.00021 -0.00040 -0.00061 3.13660 D211 3.13345 0.00005 0.00040 0.00113 0.00153 3.13498 D212 -0.00668 0.00003 0.00013 0.00049 0.00061 -0.00607 D213 0.00202 0.00002 0.00007 -0.00012 -0.00005 0.00197 D214 -3.13931 -0.00001 -0.00017 -0.00035 -0.00052 -3.13983 D215 -3.14104 0.00003 0.00034 0.00052 0.00087 -3.14017 D216 0.00082 0.00001 0.00011 0.00029 0.00040 0.00122 D217 0.00379 -0.00002 -0.00016 -0.00017 -0.00033 0.00347 D218 -3.14013 -0.00002 0.00002 0.00001 0.00003 -3.14010 D219 -3.13806 0.00001 0.00008 0.00006 0.00014 -3.13792 D220 0.00120 0.00000 0.00025 0.00025 0.00050 0.00171 D221 0.03865 0.00004 0.00100 -0.00068 0.00033 0.03898 D222 3.13898 0.00003 -0.00024 -0.00023 -0.00047 3.13851 D223 -3.10144 0.00009 0.00079 0.00150 0.00230 -3.09914 D224 -0.00112 0.00007 -0.00044 0.00195 0.00151 0.00039 D225 -3.14051 -0.00002 -0.00002 0.00036 0.00035 -3.14016 D226 0.03849 0.00000 0.00078 -0.00012 0.00066 0.03916 D227 -0.00042 -0.00007 0.00019 -0.00183 -0.00164 -0.00206 D228 -3.10461 -0.00004 0.00099 -0.00231 -0.00133 -3.10593 D229 3.11710 0.00002 -0.00038 0.00034 -0.00004 3.11705 D230 -0.01543 0.00002 0.00016 -0.00138 -0.00121 -0.01664 D231 0.02128 0.00004 0.00099 -0.00015 0.00083 0.02212 D232 -3.11124 0.00003 0.00154 -0.00187 -0.00034 -3.11158 D233 -3.12428 -0.00003 -0.00008 -0.00040 -0.00048 -3.12476 D234 0.00217 -0.00005 0.00051 -0.00131 -0.00079 0.00138 D235 -0.01995 -0.00005 -0.00120 0.00000 -0.00119 -0.02114 D236 3.10651 -0.00006 -0.00060 -0.00090 -0.00150 3.10500 D237 -0.00773 -0.00001 -0.00012 0.00001 -0.00011 -0.00784 D238 3.13772 -0.00002 -0.00014 -0.00067 -0.00081 3.13691 D239 3.12489 -0.00000 -0.00066 0.00171 0.00105 3.12595 D240 -0.01284 -0.00001 -0.00068 0.00103 0.00035 -0.01248 D241 -0.00733 -0.00001 -0.00055 0.00029 -0.00026 -0.00759 D242 3.14128 0.00000 -0.00020 0.00006 -0.00014 3.14114 D243 3.13038 -0.00000 -0.00053 0.00097 0.00044 3.13083 D244 -0.00419 0.00001 -0.00018 0.00074 0.00056 -0.00363 D245 0.00889 0.00001 0.00034 -0.00043 -0.00009 0.00880 D246 -3.12783 0.00003 0.00011 0.00056 0.00067 -3.12716 D247 -3.13974 -0.00001 -0.00000 -0.00020 -0.00021 -3.13995 D248 0.00672 0.00001 -0.00024 0.00078 0.00055 0.00727 D249 0.00439 0.00002 0.00051 0.00029 0.00080 0.00518 D250 -3.11737 0.00004 -0.00027 0.00147 0.00120 -3.11617 D251 3.14112 0.00000 0.00074 -0.00070 0.00004 3.14116 D252 0.01936 0.00002 -0.00004 0.00049 0.00045 0.01981 D253 -0.00240 0.00000 -0.00039 0.00018 -0.00021 -0.00261 D254 3.12338 0.00002 0.00025 0.00064 0.00089 3.12427 D255 3.12117 -0.00001 0.00031 -0.00090 -0.00058 3.12059 D256 -0.03624 0.00001 0.00095 -0.00043 0.00052 -0.03572 D257 0.00174 0.00004 0.00013 0.00101 0.00114 0.00289 D258 3.10958 0.00001 -0.00059 0.00145 0.00086 3.11044 D259 -3.12656 0.00002 -0.00041 0.00063 0.00022 -3.12634 D260 -0.01872 -0.00000 -0.00113 0.00106 -0.00007 -0.01879 D261 -3.12039 -0.00001 -0.00025 -0.00064 -0.00089 -3.12128 D262 0.01671 -0.00002 -0.00010 -0.00099 -0.00109 0.01562 D263 0.00379 0.00001 0.00045 -0.00013 0.00033 0.00411 D264 3.14089 0.00001 0.00061 -0.00048 0.00012 3.14102 D265 3.12037 -0.00003 0.00008 -0.00053 -0.00045 3.11992 D266 -0.01227 -0.00003 0.00036 -0.00157 -0.00122 -0.01349 D267 0.02026 -0.00000 0.00096 -0.00107 -0.00010 0.02016 D268 -3.11237 -0.00000 0.00124 -0.00211 -0.00087 -3.11324 D269 -0.00751 0.00000 -0.00016 0.00016 0.00001 -0.00750 D270 3.13777 -0.00000 -0.00029 -0.00016 -0.00045 3.13731 D271 3.12523 0.00000 -0.00043 0.00120 0.00077 3.12600 D272 -0.01268 -0.00000 -0.00057 0.00087 0.00031 -0.01238 D273 -0.00697 0.00000 -0.00050 0.00075 0.00026 -0.00671 D274 3.14156 -0.00000 -0.00020 0.00008 -0.00012 3.14144 D275 3.13093 0.00001 -0.00036 0.00108 0.00072 3.13165 D276 -0.00373 -0.00000 -0.00006 0.00041 0.00034 -0.00339 D277 0.00872 -0.00001 0.00034 -0.00076 -0.00042 0.00830 D278 -3.12838 -0.00001 0.00019 -0.00040 -0.00021 -3.12859 D279 -3.13982 -0.00000 0.00004 -0.00008 -0.00004 -3.13987 D280 0.00626 0.00000 -0.00011 0.00027 0.00016 0.00642 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.031972 0.001800 NO RMS Displacement 0.008548 0.001200 NO Predicted change in Energy=-5.322738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664032 -0.003191 -0.002379 2 6 0 -0.044791 1.200237 -0.205595 3 6 0 -1.452819 1.186564 -0.229038 4 6 0 -2.170518 0.009549 -0.001664 5 6 0 -1.463920 -1.172768 0.233133 6 6 0 -0.056388 -1.198295 0.211753 7 7 0 0.598170 -2.424231 0.451868 8 6 0 0.536215 -3.567108 -0.367217 9 6 0 -0.063500 -3.734735 -1.611703 10 6 0 0.046095 -4.980010 -2.219261 11 6 0 0.741370 -6.031975 -1.607509 12 6 0 1.340446 -5.856595 -0.367501 13 6 0 1.237443 -4.616152 0.265190 14 6 0 1.714607 -4.107214 1.532706 15 6 0 1.292810 -2.763421 1.625304 16 6 0 1.522549 -1.999862 2.763752 17 6 0 2.223101 -2.592582 3.807915 18 6 0 2.674640 -3.916615 3.723444 19 6 0 2.418718 -4.681296 2.592893 20 1 0 2.750812 -5.711453 2.537218 21 1 0 3.218676 -4.349324 4.554571 22 1 0 2.419564 -2.017191 4.704924 23 1 0 1.168500 -0.981091 2.839540 24 1 0 1.878706 -6.669893 0.105220 25 1 0 0.809865 -6.989955 -2.108984 26 1 0 -0.416541 -5.136461 -3.186656 27 1 0 -0.598024 -2.929012 -2.098022 28 6 0 -2.195039 -2.353858 0.573685 29 7 0 -2.791692 -3.293008 0.870748 30 7 0 -3.581624 0.014426 -0.008745 31 6 0 -4.405191 0.425071 1.048168 32 6 0 -4.051118 0.894031 2.309025 33 6 0 -5.080878 1.227259 3.181603 34 6 0 -6.425633 1.092339 2.808657 35 6 0 -6.769259 0.616620 1.549950 36 6 0 -5.753597 0.276154 0.654039 37 6 0 -5.746128 -0.244039 -0.697088 38 6 0 -4.393470 -0.395148 -1.075216 39 6 0 -4.025147 -0.864975 -2.331743 40 6 0 -5.044969 -1.197081 -3.216306 41 6 0 -6.393843 -1.060047 -2.859254 42 6 0 -6.751632 -0.583297 -1.604889 43 1 0 -7.795524 -0.474501 -1.334390 44 1 0 -7.164013 -1.327602 -3.572809 45 1 0 -4.788909 -1.567624 -4.201983 46 1 0 -2.985392 -0.968945 -2.615364 47 1 0 -7.810014 0.509345 1.267055 48 1 0 -7.203795 1.360723 3.513176 49 1 0 -4.835965 1.597021 4.170399 50 1 0 -3.014715 0.996333 2.605172 51 6 0 -2.172942 2.376055 -0.563930 52 7 0 -2.761297 3.321606 -0.857195 53 7 0 0.618462 2.425618 -0.425589 54 6 0 1.319999 2.788188 -1.588019 55 6 0 1.555560 2.049338 -2.741608 56 6 0 2.262440 2.663422 -3.768995 57 6 0 2.715096 3.984628 -3.653624 58 6 0 2.454823 4.724666 -2.507873 59 6 0 1.744459 4.128912 -1.463957 60 6 0 1.263930 4.610986 -0.187359 61 6 0 0.558284 3.549888 0.419111 62 6 0 -0.043363 3.690206 1.666041 63 6 0 0.068018 4.921015 2.302278 64 6 0 0.766615 5.985065 1.715924 65 6 0 1.368146 5.836508 0.473573 66 1 0 1.909542 6.659074 0.020888 67 1 0 0.836108 6.931245 2.239183 68 1 0 -0.396057 5.056446 3.272142 69 1 0 -0.580745 2.874945 2.133127 70 1 0 2.788626 5.752696 -2.428038 71 1 0 3.264095 4.434550 -4.472256 72 1 0 2.463057 2.107207 -4.677114 73 1 0 1.201957 1.032708 -2.841164 74 7 0 2.077343 -0.014337 -0.018063 75 6 0 2.882634 -0.647217 -0.982426 76 6 0 2.512811 -1.347175 -2.126304 77 6 0 3.524483 -1.854094 -2.933204 78 6 0 4.876048 -1.662127 -2.616371 79 6 0 5.239742 -0.947036 -1.483646 80 6 0 4.239158 -0.430379 -0.658006 81 6 0 4.265864 0.362807 0.550294 82 6 0 2.924530 0.604661 0.918207 83 6 0 2.605068 1.316357 2.069594 84 6 0 3.651461 1.807655 2.841136 85 6 0 4.988372 1.589220 2.481981 86 6 0 5.302190 0.863633 1.340942 87 1 0 6.335672 0.683637 1.068395 88 1 0 5.781227 1.985814 3.104990 89 1 0 3.424223 2.368430 3.740230 90 1 0 1.579026 1.480631 2.367146 91 1 0 6.284684 -0.786440 -1.244624 92 1 0 5.641021 -2.070562 -3.266020 93 1 0 3.258225 -2.406356 -3.826826 94 1 0 1.474898 -1.491362 -2.391979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531744 0.0437401 0.0332264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.5291375618 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.5110330556 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000279 -0.000246 0.000040 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161318667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 5116. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2983 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6592. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-14 for 2792 2765. Error on total polarization charges = 0.09881 SCF Done: E(RB3LYP) = -2482.49741129 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053556 -0.000064634 -0.000203194 2 6 -0.000023553 -0.000225939 0.000300813 3 6 -0.000120694 0.000008357 0.000049714 4 6 0.000020527 0.000036669 -0.000060782 5 6 -0.000078296 0.000070245 -0.000117172 6 6 0.000106240 0.000099604 -0.000041025 7 7 0.000041701 -0.000181914 0.000006563 8 6 -0.000075130 0.000073835 0.000039508 9 6 -0.000035365 0.000043884 0.000002037 10 6 0.000019995 -0.000018787 -0.000008475 11 6 0.000017412 0.000005400 0.000006607 12 6 -0.000004826 -0.000019909 0.000010324 13 6 0.000024358 -0.000003739 -0.000036248 14 6 0.000001412 0.000033211 0.000031142 15 6 -0.000043232 0.000028120 0.000015542 16 6 0.000001402 -0.000024039 0.000049044 17 6 -0.000024750 -0.000019209 0.000007450 18 6 0.000020906 -0.000008249 -0.000038286 19 6 0.000007794 -0.000014559 0.000000096 20 1 0.000008118 0.000016417 0.000009401 21 1 -0.000000232 0.000013626 0.000023818 22 1 0.000003513 -0.000009226 0.000006739 23 1 -0.000008913 0.000061056 -0.000023995 24 1 0.000016350 0.000013644 0.000013704 25 1 -0.000006535 0.000021158 0.000005354 26 1 -0.000012551 0.000005761 -0.000004938 27 1 -0.000023815 -0.000013477 0.000014974 28 6 0.000129965 -0.000314550 -0.000054622 29 7 -0.000165154 0.000309220 0.000108526 30 7 0.000107340 -0.000034747 0.000076315 31 6 -0.000023337 -0.000020464 -0.000029784 32 6 -0.000000269 -0.000008487 0.000032283 33 6 -0.000009634 -0.000003587 -0.000001390 34 6 0.000009497 0.000001774 0.000004532 35 6 0.000001549 0.000016325 -0.000002216 36 6 -0.000025119 -0.000019337 -0.000007245 37 6 -0.000030309 0.000017686 0.000015581 38 6 0.000026836 0.000022072 0.000020598 39 6 -0.000006168 -0.000013630 -0.000062051 40 6 0.000000305 0.000007621 -0.000003113 41 6 0.000001090 0.000003139 0.000005555 42 6 0.000004932 -0.000009626 -0.000013719 43 1 -0.000016005 0.000005336 0.000002128 44 1 -0.000010079 0.000009864 -0.000012862 45 1 0.000000198 0.000012488 -0.000017584 46 1 0.000011225 -0.000006455 0.000001368 47 1 -0.000015015 -0.000001356 -0.000005482 48 1 -0.000012016 -0.000009513 0.000012233 49 1 -0.000003438 -0.000008905 0.000017737 50 1 0.000009973 0.000005552 0.000005390 51 6 0.000124263 0.000316219 0.000095851 52 7 -0.000177812 -0.000277563 -0.000123261 53 7 -0.000007572 0.000234532 -0.000212278 54 6 0.000037212 -0.000066277 0.000043570 55 6 0.000074056 0.000045302 -0.000181369 56 6 -0.000022079 0.000020708 -0.000011099 57 6 -0.000027370 0.000031768 0.000058832 58 6 0.000005613 0.000050393 -0.000034378 59 6 0.000025633 -0.000148847 -0.000005677 60 6 0.000024049 0.000022276 0.000010823 61 6 -0.000068412 -0.000068712 0.000008667 62 6 -0.000010736 -0.000029972 0.000014172 63 6 0.000043102 -0.000018886 0.000029236 64 6 -0.000018434 0.000010418 0.000004707 65 6 -0.000028190 0.000035913 -0.000002517 66 1 0.000016319 -0.000014496 -0.000006337 67 1 -0.000006152 -0.000016072 0.000000098 68 1 -0.000018444 -0.000013348 0.000001987 69 1 0.000027223 0.000049010 0.000037119 70 1 0.000012513 -0.000014634 -0.000027140 71 1 0.000007687 -0.000018323 -0.000018761 72 1 0.000014151 -0.000010814 -0.000012862 73 1 -0.000011055 0.000018676 -0.000035144 74 7 -0.000073416 -0.000186241 0.000203432 75 6 0.000024245 0.000105626 0.000003892 76 6 0.000050256 0.000039657 -0.000007682 77 6 0.000000955 -0.000008544 -0.000019523 78 6 0.000001367 -0.000010305 0.000005033 79 6 -0.000041070 0.000002763 0.000006535 80 6 0.000023448 0.000007317 -0.000040356 81 6 0.000011147 -0.000005803 0.000035247 82 6 0.000082123 0.000006990 -0.000053541 83 6 -0.000033818 0.000015806 0.000058353 84 6 0.000027856 -0.000010880 0.000032005 85 6 -0.000030816 -0.000011604 0.000008918 86 6 -0.000016187 0.000006886 -0.000039828 87 1 0.000018813 0.000004624 -0.000000442 88 1 0.000006439 -0.000011691 0.000012947 89 1 -0.000003002 -0.000015462 0.000001593 90 1 0.000007742 -0.000002044 0.000028062 91 1 0.000031257 -0.000004911 0.000000066 92 1 0.000015736 0.000011462 -0.000001409 93 1 0.000002374 0.000010412 -0.000002744 94 1 0.000007230 0.000030950 -0.000015691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316219 RMS 0.000065377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365753 RMS 0.000043550 Search for a local minimum. Step number 65 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -3.90D-06 DEPred=-5.32D-06 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.4142D-01 6.7245D-02 Trust test= 7.33D-01 RLast= 2.24D-02 DXMaxT set to 8.41D-02 ITU= 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00450 0.00502 0.00745 0.00949 Eigenvalues --- 0.01142 0.01258 0.01379 0.01541 0.01631 Eigenvalues --- 0.01648 0.01686 0.01701 0.01754 0.01771 Eigenvalues --- 0.01782 0.01810 0.01850 0.01862 0.01873 Eigenvalues --- 0.01891 0.01905 0.01908 0.01912 0.01925 Eigenvalues --- 0.01934 0.01939 0.01957 0.01965 0.01975 Eigenvalues --- 0.01991 0.02008 0.02031 0.02055 0.02065 Eigenvalues --- 0.02094 0.02109 0.02114 0.02121 0.02123 Eigenvalues --- 0.02124 0.02127 0.02129 0.02136 0.02142 Eigenvalues --- 0.02150 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02165 0.02167 0.02171 Eigenvalues --- 0.02178 0.02182 0.02191 0.02192 0.02194 Eigenvalues --- 0.02194 0.02195 0.02197 0.02198 0.02199 Eigenvalues --- 0.02202 0.02204 0.02207 0.02209 0.02210 Eigenvalues --- 0.02212 0.02215 0.02220 0.02228 0.02235 Eigenvalues --- 0.02270 0.02327 0.02427 0.02599 0.02640 Eigenvalues --- 0.03025 0.03573 0.04999 0.05076 0.05209 Eigenvalues --- 0.06049 0.06527 0.10567 0.12792 0.13438 Eigenvalues --- 0.15227 0.15587 0.15697 0.15848 0.15930 Eigenvalues --- 0.15962 0.15982 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16011 0.16021 0.16032 0.16070 0.16145 Eigenvalues --- 0.17034 0.19426 0.20685 0.21403 0.21769 Eigenvalues --- 0.21961 0.21982 0.21996 0.22000 0.22001 Eigenvalues --- 0.22073 0.22126 0.22443 0.22449 0.22599 Eigenvalues --- 0.22609 0.22619 0.22656 0.22739 0.22903 Eigenvalues --- 0.23475 0.23773 0.24002 0.24307 0.24447 Eigenvalues --- 0.24504 0.24539 0.24595 0.24638 0.24713 Eigenvalues --- 0.24866 0.24873 0.24954 0.24966 0.24986 Eigenvalues --- 0.24995 0.25081 0.25259 0.25552 0.25751 Eigenvalues --- 0.26588 0.28587 0.28877 0.30721 0.34126 Eigenvalues --- 0.35338 0.35523 0.35564 0.35564 0.35569 Eigenvalues --- 0.35571 0.35572 0.35580 0.35581 0.35582 Eigenvalues --- 0.35582 0.35583 0.35584 0.35586 0.35587 Eigenvalues --- 0.35590 0.35591 0.35601 0.35604 0.35606 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35614 Eigenvalues --- 0.35679 0.35697 0.35718 0.35774 0.35867 Eigenvalues --- 0.35914 0.35979 0.36101 0.36314 0.36433 Eigenvalues --- 0.36456 0.36640 0.36947 0.37731 0.38466 Eigenvalues --- 0.39267 0.40122 0.40351 0.40585 0.40776 Eigenvalues --- 0.40827 0.40975 0.41216 0.41811 0.41936 Eigenvalues --- 0.42250 0.42584 0.42683 0.42767 0.42786 Eigenvalues --- 0.42864 0.42903 0.42915 0.42937 0.43020 Eigenvalues --- 0.43305 0.43521 0.43700 0.43715 0.43882 Eigenvalues --- 0.43956 0.44208 0.44447 0.44581 0.44607 Eigenvalues --- 0.44633 0.44656 0.44806 0.44972 0.45085 Eigenvalues --- 0.45405 0.45465 0.45933 0.46139 0.46169 Eigenvalues --- 0.46301 0.46302 0.46329 0.46353 0.46448 Eigenvalues --- 0.46784 0.46956 0.46987 0.47017 0.47031 Eigenvalues --- 0.47056 0.47082 0.47096 0.47256 0.47393 Eigenvalues --- 0.47418 0.47439 0.47469 0.47549 0.47619 Eigenvalues --- 0.47826 0.52233 0.58877 0.60923 1.20553 Eigenvalues --- 1.34655 Eigenvalue 1 is 1.47D-05 Eigenvector: D8 D3 D4 D7 D6 1 -0.33771 0.25544 0.25227 -0.25170 -0.23330 D9 D1 D19 D2 D5 1 -0.21642 0.15080 -0.15018 0.14764 -0.14729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.40030919D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33713 2.05797 -1.81164 0.33854 0.07800 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00762907 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66710 -0.00015 -0.00036 0.00079 0.00043 2.66753 R2 2.66788 -0.00020 -0.00058 -0.00001 -0.00058 2.66730 R3 2.67102 -0.00011 0.00009 0.00023 0.00032 2.67134 R4 2.66128 -0.00015 -0.00018 -0.00037 -0.00055 2.66073 R5 2.66569 -0.00001 -0.00007 0.00014 0.00007 2.66576 R6 2.64032 0.00004 0.00006 0.00008 0.00014 2.64046 R7 2.70278 -0.00000 0.00008 -0.00005 0.00003 2.70281 R8 2.64040 0.00002 -0.00001 -0.00012 -0.00013 2.64027 R9 2.66665 0.00002 0.00000 0.00016 0.00016 2.66681 R10 2.66060 -0.00009 -0.00013 -0.00010 -0.00023 2.66036 R11 2.70269 -0.00003 0.00008 -0.00009 -0.00001 2.70268 R12 2.66513 0.00001 0.00019 0.00003 0.00022 2.66535 R13 2.65969 -0.00009 -0.00019 -0.00020 -0.00040 2.65929 R14 2.65540 -0.00005 -0.00029 0.00012 -0.00018 2.65523 R15 2.62971 -0.00002 -0.00011 0.00007 -0.00004 2.62967 R16 2.66723 -0.00000 -0.00004 0.00009 0.00005 2.66728 R17 2.62655 -0.00001 -0.00002 -0.00001 -0.00003 2.62651 R18 2.04528 -0.00002 -0.00005 -0.00000 -0.00005 2.04523 R19 2.64850 -0.00002 -0.00004 -0.00004 -0.00008 2.64843 R20 2.04786 -0.00001 -0.00005 0.00000 -0.00004 2.04781 R21 2.62344 -0.00001 0.00001 -0.00005 -0.00004 2.62340 R22 2.04745 -0.00002 -0.00005 -0.00000 -0.00006 2.04739 R23 2.63859 0.00000 -0.00000 0.00003 0.00003 2.63862 R24 2.04810 -0.00002 -0.00008 0.00000 -0.00007 2.04803 R25 2.73410 -0.00000 0.00000 -0.00010 -0.00009 2.73402 R26 2.66730 -0.00004 -0.00004 -0.00001 -0.00005 2.66725 R27 2.63841 -0.00000 -0.00003 0.00002 -0.00001 2.63840 R28 2.62656 0.00001 -0.00001 -0.00006 -0.00007 2.62649 R29 2.62690 0.00001 -0.00002 0.00010 0.00007 2.62698 R30 2.04317 0.00006 0.00012 -0.00001 0.00012 2.04328 R31 2.64837 -0.00002 0.00000 -0.00008 -0.00008 2.64830 R32 2.04780 -0.00001 -0.00005 0.00003 -0.00002 2.04779 R33 2.62419 0.00001 0.00001 -0.00000 0.00000 2.62419 R34 2.04753 -0.00002 -0.00006 -0.00002 -0.00008 2.04745 R35 2.04807 -0.00002 -0.00007 0.00000 -0.00006 2.04801 R36 2.17626 -0.00037 -0.00031 -0.00017 -0.00048 2.17578 R37 2.64829 -0.00007 -0.00014 -0.00010 -0.00024 2.64804 R38 2.64845 -0.00005 -0.00025 -0.00015 -0.00039 2.64806 R39 2.62872 -0.00006 -0.00007 -0.00007 -0.00014 2.62858 R40 2.66961 -0.00003 -0.00006 -0.00003 -0.00009 2.66952 R41 2.62722 -0.00002 -0.00004 0.00000 -0.00004 2.62718 R42 2.04606 -0.00001 -0.00003 -0.00000 -0.00003 2.04603 R43 2.64943 -0.00000 -0.00001 0.00002 0.00001 2.64944 R44 2.04791 -0.00002 -0.00007 0.00000 -0.00006 2.04785 R45 2.62443 -0.00002 -0.00001 -0.00002 -0.00003 2.62440 R46 2.04747 -0.00002 -0.00006 -0.00001 -0.00006 2.04740 R47 2.63896 -0.00002 -0.00003 0.00000 -0.00003 2.63893 R48 2.04816 -0.00001 -0.00005 0.00001 -0.00005 2.04811 R49 2.73599 -0.00002 0.00003 -0.00006 -0.00003 2.73597 R50 2.66947 -0.00005 -0.00005 0.00003 -0.00003 2.66944 R51 2.63902 -0.00002 -0.00005 -0.00001 -0.00006 2.63896 R52 2.62887 -0.00006 -0.00013 -0.00006 -0.00019 2.62868 R53 2.62718 -0.00002 -0.00003 0.00002 -0.00001 2.62717 R54 2.04610 -0.00001 -0.00002 -0.00001 -0.00003 2.04606 R55 2.64948 -0.00001 -0.00002 -0.00001 -0.00002 2.64946 R56 2.04792 -0.00002 -0.00007 0.00000 -0.00006 2.04785 R57 2.62443 -0.00001 -0.00001 -0.00000 -0.00001 2.62442 R58 2.04746 -0.00002 -0.00006 -0.00000 -0.00006 2.04740 R59 2.04817 -0.00002 -0.00006 0.00000 -0.00005 2.04811 R60 2.17625 -0.00035 -0.00030 -0.00017 -0.00047 2.17578 R61 2.65562 -0.00021 -0.00013 -0.00035 -0.00049 2.65514 R62 2.65983 -0.00009 -0.00020 -0.00016 -0.00037 2.65947 R63 2.62676 -0.00023 -0.00005 -0.00056 -0.00061 2.62615 R64 2.66786 -0.00012 -0.00013 -0.00024 -0.00037 2.66749 R65 2.62686 0.00002 0.00003 0.00014 0.00017 2.62702 R66 2.04273 -0.00002 0.00010 -0.00013 -0.00003 2.04270 R67 2.64818 0.00002 0.00000 0.00001 0.00001 2.64819 R68 2.04781 -0.00000 -0.00004 0.00003 -0.00001 2.04779 R69 2.62403 0.00003 0.00003 0.00014 0.00017 2.62420 R70 2.04753 -0.00002 -0.00007 -0.00002 -0.00009 2.04744 R71 2.63839 -0.00002 -0.00004 -0.00001 -0.00005 2.63834 R72 2.04810 -0.00002 -0.00007 0.00000 -0.00007 2.04804 R73 2.73391 -0.00004 0.00005 -0.00007 -0.00001 2.73389 R74 2.66691 -0.00001 -0.00009 0.00011 0.00003 2.66693 R75 2.63859 -0.00001 -0.00001 0.00004 0.00003 2.63862 R76 2.62971 -0.00007 -0.00018 -0.00000 -0.00018 2.62953 R77 2.62671 -0.00002 -0.00007 -0.00003 -0.00009 2.62662 R78 2.04545 -0.00004 -0.00007 -0.00007 -0.00014 2.04531 R79 2.64835 0.00002 -0.00000 0.00005 0.00005 2.64840 R80 2.04784 -0.00001 -0.00005 0.00001 -0.00004 2.04780 R81 2.62348 -0.00002 -0.00000 -0.00004 -0.00004 2.62344 R82 2.04744 -0.00001 -0.00005 0.00000 -0.00005 2.04739 R83 2.04811 -0.00002 -0.00008 0.00000 -0.00008 2.04803 R84 2.65843 -0.00020 -0.00034 -0.00013 -0.00048 2.65795 R85 2.65739 -0.00009 -0.00001 0.00034 0.00032 2.65772 R86 2.62880 -0.00008 -0.00025 -0.00009 -0.00033 2.62847 R87 2.66741 -0.00004 -0.00002 -0.00002 -0.00004 2.66737 R88 2.62633 -0.00002 -0.00007 0.00002 -0.00005 2.62628 R89 2.04286 -0.00000 -0.00008 -0.00004 -0.00013 2.04274 R90 2.64829 0.00001 -0.00000 -0.00008 -0.00008 2.64821 R91 2.04793 -0.00001 -0.00002 -0.00000 -0.00003 2.04790 R92 2.62304 0.00002 -0.00000 0.00001 0.00001 2.62305 R93 2.04758 -0.00002 -0.00006 -0.00000 -0.00006 2.04752 R94 2.63871 0.00000 0.00002 -0.00002 0.00000 2.63871 R95 2.04826 -0.00003 -0.00010 -0.00001 -0.00010 2.04816 R96 2.73185 -0.00001 -0.00008 -0.00019 -0.00028 2.73157 R97 2.66782 -0.00000 -0.00007 0.00008 0.00000 2.66782 R98 2.63881 0.00000 -0.00001 0.00006 0.00005 2.63886 R99 2.62819 -0.00010 -0.00008 -0.00018 -0.00026 2.62793 R100 2.62637 -0.00003 -0.00008 -0.00000 -0.00008 2.62629 R101 2.04255 0.00000 0.00002 -0.00008 -0.00006 2.04249 R102 2.64834 0.00002 -0.00001 0.00001 -0.00000 2.64834 R103 2.04796 -0.00001 -0.00003 -0.00001 -0.00004 2.04792 R104 2.62320 -0.00004 -0.00005 -0.00011 -0.00016 2.62304 R105 2.04758 -0.00002 -0.00006 -0.00000 -0.00006 2.04752 R106 2.04821 -0.00002 -0.00008 0.00002 -0.00006 2.04815 A1 2.07986 0.00005 -0.00001 -0.00007 -0.00008 2.07978 A2 2.10285 -0.00005 -0.00028 0.00022 -0.00006 2.10279 A3 2.10047 0.00000 0.00029 -0.00015 0.00015 2.10062 A4 2.09007 0.00003 0.00016 -0.00002 0.00014 2.09021 A5 2.12588 0.00000 -0.00028 0.00065 0.00037 2.12625 A6 2.06682 -0.00003 0.00016 -0.00064 -0.00048 2.06634 A7 2.11653 -0.00003 -0.00004 -0.00008 -0.00012 2.11641 A8 2.09350 -0.00007 -0.00027 0.00018 -0.00010 2.09340 A9 2.07154 0.00010 0.00036 -0.00003 0.00033 2.07187 A10 2.07192 -0.00005 -0.00028 0.00016 -0.00011 2.07181 A11 2.10590 0.00007 0.00014 -0.00007 0.00006 2.10597 A12 2.10536 -0.00002 0.00014 -0.00009 0.00005 2.10541 A13 2.11573 0.00000 0.00011 0.00007 0.00018 2.11591 A14 2.07178 0.00001 0.00046 -0.00032 0.00013 2.07191 A15 2.09405 -0.00001 -0.00049 0.00028 -0.00021 2.09383 A16 2.09105 -0.00001 0.00003 -0.00006 -0.00003 2.09103 A17 2.12331 -0.00015 0.00006 -0.00007 -0.00001 2.12330 A18 2.06822 0.00015 -0.00007 0.00009 0.00002 2.06824 A19 2.19733 0.00008 -0.00016 -0.00000 -0.00010 2.19723 A20 2.19129 -0.00013 0.00012 -0.00011 0.00007 2.19136 A21 1.88782 0.00005 0.00017 0.00004 0.00025 1.88806 A22 2.26170 0.00001 -0.00001 0.00002 0.00002 2.26172 A23 1.89748 -0.00002 -0.00005 0.00003 -0.00003 1.89745 A24 2.12384 0.00001 0.00007 -0.00005 0.00002 2.12386 A25 2.05427 -0.00001 -0.00002 0.00000 -0.00002 2.05425 A26 2.12351 0.00002 0.00003 0.00014 0.00017 2.12368 A27 2.10541 -0.00001 -0.00001 -0.00014 -0.00015 2.10526 A28 2.11858 0.00000 0.00000 0.00002 0.00002 2.11860 A29 2.07819 -0.00000 -0.00001 -0.00000 -0.00002 2.07817 A30 2.08642 -0.00000 0.00001 -0.00002 -0.00001 2.08641 A31 2.10497 0.00001 0.00001 0.00002 0.00003 2.10500 A32 2.08632 -0.00001 -0.00003 -0.00001 -0.00004 2.08628 A33 2.09190 -0.00000 0.00002 -0.00001 0.00001 2.09191 A34 2.07731 -0.00000 -0.00003 0.00001 -0.00001 2.07730 A35 2.10494 0.00000 0.00002 -0.00004 -0.00001 2.10492 A36 2.10093 0.00000 0.00000 0.00002 0.00003 2.10096 A37 2.08738 -0.00001 -0.00003 -0.00001 -0.00004 2.08734 A38 1.87018 -0.00000 -0.00003 -0.00004 -0.00006 1.87012 A39 2.32559 0.00002 0.00007 0.00005 0.00011 2.32571 A40 1.86901 -0.00000 -0.00001 0.00007 0.00007 1.86907 A41 2.32804 0.00001 0.00006 -0.00018 -0.00012 2.32792 A42 2.08558 -0.00001 -0.00005 0.00013 0.00007 2.08565 A43 1.89943 -0.00002 -0.00004 -0.00009 -0.00014 1.89930 A44 2.25634 -0.00000 -0.00008 0.00022 0.00015 2.25649 A45 2.12628 0.00002 0.00011 -0.00009 0.00002 2.12630 A46 2.05365 -0.00002 -0.00006 -0.00004 -0.00010 2.05355 A47 2.11873 0.00004 -0.00001 0.00041 0.00040 2.11913 A48 2.11080 -0.00002 0.00007 -0.00037 -0.00030 2.11051 A49 2.11756 0.00001 -0.00001 0.00016 0.00014 2.11770 A50 2.07915 -0.00000 0.00003 -0.00010 -0.00008 2.07907 A51 2.08647 -0.00000 -0.00001 -0.00005 -0.00006 2.08641 A52 2.10590 -0.00000 0.00004 -0.00013 -0.00009 2.10581 A53 2.08614 -0.00000 -0.00004 0.00002 -0.00002 2.08613 A54 2.09107 0.00001 0.00000 0.00011 0.00011 2.09119 A55 2.07685 0.00000 -0.00001 -0.00000 -0.00001 2.07684 A56 2.10174 -0.00001 -0.00003 -0.00008 -0.00010 2.10164 A57 2.10454 0.00000 0.00003 0.00008 0.00012 2.10466 A58 2.19554 -0.00005 -0.00047 -0.00066 -0.00112 2.19441 A59 2.19206 0.00003 0.00033 0.00062 0.00095 2.19301 A60 1.89558 0.00002 0.00014 0.00004 0.00018 1.89576 A61 2.25594 -0.00001 -0.00002 -0.00009 -0.00011 2.25584 A62 1.89613 -0.00001 -0.00006 0.00003 -0.00003 1.89610 A63 2.13101 0.00002 0.00008 0.00007 0.00015 2.13116 A64 2.05010 -0.00001 -0.00003 -0.00004 -0.00007 2.05002 A65 2.12165 0.00000 -0.00003 0.00004 0.00002 2.12167 A66 2.11144 0.00000 0.00006 -0.00000 0.00006 2.11149 A67 2.11814 0.00000 -0.00002 0.00001 -0.00001 2.11813 A68 2.07951 -0.00001 -0.00001 -0.00005 -0.00006 2.07944 A69 2.08554 0.00001 0.00003 0.00004 0.00007 2.08561 A70 2.10758 -0.00000 0.00003 -0.00000 0.00003 2.10761 A71 2.08526 0.00001 -0.00001 0.00003 0.00001 2.08528 A72 2.09034 -0.00000 -0.00002 -0.00002 -0.00004 2.09029 A73 2.07718 -0.00001 -0.00002 -0.00001 -0.00003 2.07715 A74 2.10373 0.00001 0.00001 -0.00001 -0.00000 2.10373 A75 2.10227 0.00000 0.00001 0.00002 0.00003 2.10230 A76 2.08233 -0.00000 -0.00004 -0.00003 -0.00006 2.08227 A77 1.86848 -0.00000 -0.00003 -0.00005 -0.00008 1.86840 A78 2.33236 0.00000 0.00007 0.00008 0.00014 2.33250 A79 1.86834 -0.00001 -0.00001 0.00002 0.00001 1.86835 A80 2.33257 0.00000 0.00005 -0.00000 0.00004 2.33261 A81 2.08226 0.00000 -0.00003 -0.00001 -0.00005 2.08222 A82 1.89624 -0.00001 -0.00004 -0.00003 -0.00007 1.89617 A83 2.25576 -0.00002 -0.00006 -0.00002 -0.00008 2.25568 A84 2.13108 0.00002 0.00011 0.00005 0.00016 2.13124 A85 2.05009 -0.00001 -0.00006 -0.00006 -0.00012 2.04998 A86 2.12149 0.00001 0.00001 0.00011 0.00013 2.12162 A87 2.11160 -0.00000 0.00004 -0.00005 -0.00001 2.11159 A88 2.11806 0.00000 -0.00000 0.00004 0.00004 2.11811 A89 2.07952 -0.00001 -0.00001 -0.00005 -0.00005 2.07947 A90 2.08560 0.00000 0.00001 0.00000 0.00001 2.08561 A91 2.10764 -0.00001 0.00002 -0.00001 0.00001 2.10765 A92 2.08521 0.00000 -0.00001 0.00004 0.00003 2.08524 A93 2.09033 0.00000 -0.00002 -0.00003 -0.00004 2.09029 A94 2.07719 -0.00001 -0.00003 -0.00001 -0.00005 2.07715 A95 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A96 2.10366 0.00001 0.00003 0.00002 0.00005 2.10371 A97 2.19919 -0.00020 -0.00061 -0.00108 -0.00166 2.19753 A98 2.18973 0.00017 0.00056 0.00106 0.00164 2.19137 A99 1.88775 0.00003 0.00012 -0.00009 0.00004 1.88779 A100 2.25744 -0.00009 0.00000 -0.00027 -0.00026 2.25718 A101 1.89908 0.00004 -0.00006 0.00019 0.00013 1.89921 A102 2.12559 0.00005 0.00003 0.00009 0.00012 2.12571 A103 2.05414 -0.00000 -0.00007 -0.00009 -0.00016 2.05397 A104 2.11870 -0.00003 0.00025 0.00014 0.00039 2.11909 A105 2.11034 0.00003 -0.00018 -0.00005 -0.00023 2.11012 A106 2.11754 0.00001 0.00004 0.00017 0.00021 2.11775 A107 2.07918 -0.00003 -0.00007 -0.00028 -0.00034 2.07883 A108 2.08646 0.00002 0.00002 0.00011 0.00013 2.08660 A109 2.10581 -0.00005 -0.00003 -0.00021 -0.00024 2.10557 A110 2.08629 0.00002 -0.00003 0.00000 -0.00003 2.08626 A111 2.09103 0.00004 0.00007 0.00020 0.00027 2.09130 A112 2.07705 -0.00003 -0.00005 -0.00013 -0.00018 2.07686 A113 2.10432 0.00004 0.00013 0.00028 0.00041 2.10473 A114 2.10177 -0.00001 -0.00008 -0.00015 -0.00023 2.10154 A115 2.08575 0.00003 0.00007 0.00018 0.00024 2.08600 A116 1.86934 -0.00001 -0.00000 -0.00003 -0.00003 1.86931 A117 2.32758 -0.00002 -0.00008 -0.00014 -0.00022 2.32735 A118 1.86998 -0.00004 -0.00003 -0.00014 -0.00017 1.86981 A119 2.32590 0.00001 0.00004 0.00007 0.00011 2.32601 A120 2.08729 0.00003 -0.00001 0.00007 0.00006 2.08734 A121 1.89789 -0.00002 -0.00004 0.00005 0.00001 1.89790 A122 2.26110 0.00002 -0.00004 0.00002 -0.00002 2.26108 A123 2.12401 0.00000 0.00009 -0.00006 0.00002 2.12404 A124 2.05419 -0.00001 -0.00003 -0.00000 -0.00003 2.05416 A125 2.12395 0.00001 -0.00005 -0.00002 -0.00007 2.12388 A126 2.10505 0.00000 0.00007 0.00002 0.00009 2.10514 A127 2.11851 0.00002 0.00000 0.00004 0.00004 2.11855 A128 2.07831 -0.00001 -0.00003 -0.00002 -0.00005 2.07826 A129 2.08637 -0.00000 0.00002 -0.00002 0.00001 2.08638 A130 2.10500 -0.00000 0.00000 0.00002 0.00003 2.10502 A131 2.08628 0.00000 -0.00004 -0.00000 -0.00004 2.08625 A132 2.09190 0.00000 0.00003 -0.00002 0.00001 2.09191 A133 2.07736 -0.00003 -0.00005 -0.00007 -0.00012 2.07724 A134 2.10101 0.00001 -0.00001 0.00002 0.00001 2.10102 A135 2.10482 0.00002 0.00007 0.00004 0.00011 2.10493 A136 2.19387 -0.00008 0.00098 0.00071 0.00169 2.19556 A137 2.20376 0.00003 -0.00099 -0.00053 -0.00152 2.20224 A138 1.88555 0.00005 0.00002 -0.00019 -0.00016 1.88538 A139 2.26252 -0.00010 -0.00002 0.00000 -0.00002 2.26250 A140 1.90018 0.00002 0.00004 0.00017 0.00021 1.90040 A141 2.11973 0.00008 -0.00001 -0.00015 -0.00016 2.11957 A142 2.05716 -0.00003 0.00007 0.00012 0.00019 2.05735 A143 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0.00001 -0.00027 0.00004 -0.00023 0.01958 D253 -0.00261 0.00000 0.00023 0.00060 0.00083 -0.00178 D254 3.12427 0.00001 -0.00023 0.00166 0.00142 3.12569 D255 3.12059 -0.00001 0.00069 0.00069 0.00137 3.12196 D256 -0.03572 -0.00000 0.00022 0.00175 0.00197 -0.03375 D257 0.00289 0.00002 -0.00066 0.00068 0.00001 0.00290 D258 3.11044 0.00003 -0.00086 0.00094 0.00008 3.11052 D259 -3.12634 0.00001 -0.00027 -0.00021 -0.00049 -3.12682 D260 -0.01879 0.00002 -0.00047 0.00005 -0.00042 -0.01921 D261 -3.12128 -0.00002 0.00056 -0.00094 -0.00039 -3.12167 D262 0.01562 -0.00001 0.00069 -0.00091 -0.00021 0.01541 D263 0.00411 -0.00001 0.00005 0.00022 0.00027 0.00438 D264 3.14102 -0.00000 0.00018 0.00026 0.00044 3.14146 D265 3.11992 -0.00001 0.00023 0.00002 0.00025 3.12016 D266 -0.01349 -0.00001 0.00086 0.00040 0.00126 -0.01223 D267 0.02016 -0.00002 0.00047 -0.00030 0.00018 0.02034 D268 -3.11324 -0.00001 0.00110 0.00009 0.00118 -3.11206 D269 -0.00750 0.00000 -0.00007 0.00028 0.00021 -0.00729 D270 3.13731 0.00001 0.00015 0.00021 0.00036 3.13768 D271 3.12600 0.00000 -0.00069 -0.00010 -0.00079 3.12521 D272 -0.01238 0.00001 -0.00047 -0.00017 -0.00063 -0.01301 D273 -0.00671 0.00001 -0.00035 -0.00001 -0.00036 -0.00707 D274 3.14144 -0.00000 -0.00003 -0.00038 -0.00041 3.14103 D275 3.13165 0.00000 -0.00057 0.00005 -0.00052 3.13113 D276 -0.00339 -0.00000 -0.00025 -0.00032 -0.00057 -0.00395 D277 0.00830 -0.00000 0.00035 -0.00024 0.00011 0.00841 D278 -3.12859 -0.00001 0.00021 -0.00028 -0.00006 -3.12865 D279 -3.13987 0.00000 0.00003 0.00013 0.00016 -3.13971 D280 0.00642 -0.00001 -0.00010 0.00009 -0.00001 0.00641 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.037505 0.001800 NO RMS Displacement 0.007629 0.001200 NO Predicted change in Energy=-3.066859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663461 -0.003199 -0.004123 2 6 0 -0.047036 1.199336 -0.208356 3 6 0 -1.454757 1.184045 -0.231671 4 6 0 -2.170995 0.006279 -0.003117 5 6 0 -1.462789 -1.175057 0.231354 6 6 0 -0.055364 -1.199027 0.209291 7 7 0 0.600736 -2.424413 0.448683 8 6 0 0.540945 -3.566279 -0.371607 9 6 0 -0.058026 -3.733474 -1.616486 10 6 0 0.053363 -4.978041 -2.225127 11 6 0 0.749678 -6.029684 -1.614097 12 6 0 1.348096 -5.854745 -0.373732 13 6 0 1.243334 -4.615012 0.260092 14 6 0 1.720359 -4.106190 1.527655 15 6 0 1.297094 -2.762951 1.621177 16 6 0 1.527932 -1.999251 2.759262 17 6 0 2.230285 -2.591667 3.802440 18 6 0 2.682405 -3.915428 3.717483 19 6 0 2.425959 -4.680012 2.586984 20 1 0 2.758936 -5.709806 2.530504 21 1 0 3.227856 -4.347704 4.547850 22 1 0 2.427632 -2.016165 4.699173 23 1 0 1.174107 -0.980381 2.835646 24 1 0 1.887194 -6.667799 0.098364 25 1 0 0.819875 -6.986948 -2.116638 26 1 0 -0.408250 -5.134013 -3.193062 27 1 0 -0.593168 -2.928019 -2.102507 28 6 0 -2.192221 -2.357756 0.569903 29 7 0 -2.788165 -3.297715 0.864838 30 7 0 -3.582197 0.009591 -0.008537 31 6 0 -4.403638 0.416010 1.051490 32 6 0 -4.046973 0.881572 2.312791 33 6 0 -5.074981 1.211505 3.188644 34 6 0 -6.420479 1.076922 2.818246 35 6 0 -6.766629 0.604991 1.558823 36 6 0 -5.752750 0.267730 0.659706 37 6 0 -5.747743 -0.247706 -0.693238 38 6 0 -4.395790 -0.396828 -1.074610 39 6 0 -4.029591 -0.863215 -2.332926 40 6 0 -5.050993 -1.193027 -3.216511 41 6 0 -6.399230 -1.057494 -2.856538 42 6 0 -6.754842 -0.584783 -1.600031 43 1 0 -7.798225 -0.477329 -1.327154 44 1 0 -7.170647 -1.323128 -3.569414 45 1 0 -4.796655 -1.560668 -4.203684 46 1 0 -2.990365 -0.966385 -2.618707 47 1 0 -7.807925 0.498122 1.277869 48 1 0 -7.197232 1.342626 3.525279 49 1 0 -4.828039 1.578430 4.177956 50 1 0 -3.009973 0.983890 2.606779 51 6 0 -2.176198 2.373203 -0.564977 52 7 0 -2.765564 3.318583 -0.855778 53 7 0 0.614193 2.425896 -0.428090 54 6 0 1.315203 2.787431 -1.590849 55 6 0 1.550338 2.047428 -2.743396 56 6 0 2.257116 2.660492 -3.771581 57 6 0 2.709761 3.981861 -3.657969 58 6 0 2.449364 4.723190 -2.512972 59 6 0 1.739288 4.128219 -1.468449 60 6 0 1.258271 4.611830 -0.192625 61 6 0 0.553109 3.551065 0.415024 62 6 0 -0.049568 3.692805 1.661191 63 6 0 0.060810 4.924484 2.295809 64 6 0 0.759587 5.988014 1.708666 65 6 0 1.361817 5.838226 0.466825 66 1 0 1.902868 6.660465 0.013234 67 1 0 0.828594 6.934752 2.230925 68 1 0 -0.403662 5.060844 3.265329 69 1 0 -0.586943 2.877965 2.128851 70 1 0 2.782688 5.751401 -2.433942 71 1 0 3.258657 4.430677 -4.477212 72 1 0 2.457193 2.103140 -4.679114 73 1 0 1.196102 1.030981 -2.842405 74 7 0 2.076989 -0.011922 -0.016873 75 6 0 2.887159 -0.643991 -0.977304 76 6 0 2.523199 -1.346259 -2.121431 77 6 0 3.538776 -1.853712 -2.923023 78 6 0 4.888735 -1.660030 -2.600627 79 6 0 5.246771 -0.942063 -1.467915 80 6 0 4.242035 -0.424634 -0.647819 81 6 0 4.262725 0.371022 0.558797 82 6 0 2.919558 0.610861 0.921311 83 6 0 2.594821 1.324329 2.069959 84 6 0 3.637424 1.819581 2.844023 85 6 0 4.976072 1.603546 2.489921 86 6 0 5.295310 0.876045 1.351714 87 1 0 6.330070 0.697894 1.082956 88 1 0 5.765904 2.003519 3.114552 89 1 0 3.405811 2.381509 3.741254 90 1 0 1.567499 1.486304 2.364218 91 1 0 6.290437 -0.779805 -1.224724 92 1 0 5.656874 -2.069076 -3.246091 93 1 0 3.276816 -2.407613 -3.816883 94 1 0 1.486609 -1.490862 -2.391739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531869 0.0437413 0.0332267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0192441011 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0011368081 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.72D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000043 0.000010 -0.000667 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 5213 4876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 2844 2771. Error on total polarization charges = 0.09878 SCF Done: E(RB3LYP) = -2482.49740878 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050563 0.000162618 -0.000010649 2 6 -0.000087329 -0.000131986 0.000110266 3 6 0.000039010 -0.000081104 -0.000044726 4 6 0.000038111 0.000025278 0.000052700 5 6 0.000004864 -0.000004772 0.000031783 6 6 -0.000015561 -0.000022930 -0.000086501 7 7 0.000022763 0.000028525 0.000033101 8 6 -0.000007733 -0.000031451 0.000014738 9 6 -0.000015309 0.000015885 0.000012436 10 6 -0.000005802 0.000002660 0.000013839 11 6 0.000002358 -0.000005655 0.000010756 12 6 0.000007729 0.000006548 -0.000010304 13 6 0.000004397 0.000002937 0.000024670 14 6 -0.000002751 -0.000025002 -0.000009428 15 6 -0.000021485 0.000016093 0.000020865 16 6 -0.000020327 -0.000002308 -0.000038639 17 6 0.000015913 0.000014027 -0.000005398 18 6 0.000005134 -0.000004728 0.000015558 19 6 0.000009759 0.000001255 0.000000247 20 1 -0.000003483 -0.000003932 0.000000524 21 1 -0.000004856 -0.000006804 0.000000393 22 1 -0.000001783 -0.000001367 0.000002886 23 1 0.000016189 -0.000020333 -0.000023105 24 1 -0.000005258 -0.000002094 0.000004336 25 1 0.000003396 -0.000003924 0.000004307 26 1 0.000006754 -0.000001361 0.000002617 27 1 0.000005116 0.000018297 0.000004039 28 6 -0.000082743 0.000178488 0.000056897 29 7 0.000108479 -0.000175350 -0.000055101 30 7 -0.000041351 0.000026977 -0.000065206 31 6 0.000017810 0.000011294 0.000021243 32 6 -0.000004022 0.000012140 -0.000012936 33 6 -0.000002301 -0.000002015 -0.000001371 34 6 -0.000002006 0.000001228 -0.000001903 35 6 -0.000000306 -0.000004951 -0.000002821 36 6 0.000003478 0.000005292 0.000002602 37 6 0.000004871 -0.000003139 -0.000001028 38 6 -0.000004147 -0.000019983 0.000005053 39 6 0.000005847 -0.000020223 0.000002553 40 6 -0.000004075 -0.000001196 0.000002072 41 6 0.000002890 0.000005980 -0.000000758 42 6 -0.000001496 0.000007167 0.000005468 43 1 0.000003299 -0.000000898 -0.000000478 44 1 0.000002619 0.000000270 0.000003826 45 1 0.000001000 0.000001791 0.000004805 46 1 -0.000006869 0.000000648 0.000004217 47 1 0.000003047 0.000001732 -0.000000139 48 1 0.000002243 -0.000000197 -0.000004673 49 1 0.000001746 0.000000892 -0.000005096 50 1 -0.000001040 0.000000629 -0.000007841 51 6 -0.000105947 -0.000172887 -0.000060685 52 7 0.000111997 0.000165826 0.000060037 53 7 -0.000050373 0.000004837 -0.000053005 54 6 -0.000003065 -0.000030788 -0.000037114 55 6 -0.000031491 0.000012454 0.000099837 56 6 0.000014533 -0.000023172 0.000008468 57 6 0.000004424 0.000009665 -0.000031332 58 6 0.000002639 -0.000022609 0.000003428 59 6 -0.000008929 0.000055924 -0.000001863 60 6 -0.000013969 -0.000017700 -0.000011717 61 6 0.000017394 -0.000011543 -0.000040272 62 6 -0.000012110 0.000025058 -0.000003072 63 6 -0.000015287 -0.000003399 -0.000010797 64 6 0.000003275 0.000002449 -0.000007356 65 6 0.000017419 -0.000012022 0.000013670 66 1 -0.000007201 0.000002942 -0.000004963 67 1 0.000000307 0.000002498 -0.000004421 68 1 0.000005134 0.000002191 -0.000002085 69 1 0.000044583 0.000005569 -0.000002672 70 1 -0.000007051 0.000003716 0.000006222 71 1 -0.000002507 0.000008076 -0.000000452 72 1 -0.000008864 0.000006607 0.000001605 73 1 -0.000027771 -0.000052267 -0.000079081 74 7 0.000033491 0.000133454 -0.000016891 75 6 -0.000000237 -0.000032967 0.000014461 76 6 0.000075718 0.000053358 0.000079015 77 6 0.000014934 -0.000008762 0.000001089 78 6 -0.000009185 0.000006658 -0.000001349 79 6 0.000005983 0.000018762 0.000025803 80 6 -0.000007290 -0.000018660 -0.000008108 81 6 -0.000005184 0.000041746 0.000006026 82 6 -0.000040190 -0.000050525 0.000046912 83 6 0.000006557 -0.000017520 -0.000047248 84 6 -0.000009954 0.000003150 -0.000004257 85 6 0.000014222 0.000007902 -0.000009740 86 6 0.000007555 -0.000025039 0.000010053 87 1 -0.000000732 -0.000006242 0.000003670 88 1 -0.000001602 -0.000005811 -0.000007944 89 1 0.000001562 0.000002498 -0.000001215 90 1 0.000004993 -0.000001548 0.000002633 91 1 -0.000003799 -0.000001326 -0.000005415 92 1 -0.000002475 0.000002756 0.000005917 93 1 -0.000000950 0.000002474 0.000005406 94 1 0.000043219 -0.000036730 -0.000021891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178488 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369754 RMS 0.000040398 Search for a local minimum. Step number 66 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 2.51D-06 DEPred=-3.07D-07 R=-8.18D+00 Trust test=-8.18D+00 RLast= 1.65D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 ITU= -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- -0.00031 0.00001 0.00428 0.00513 0.00645 Eigenvalues --- 0.01053 0.01160 0.01251 0.01416 0.01563 Eigenvalues --- 0.01618 0.01641 0.01654 0.01752 0.01763 Eigenvalues --- 0.01771 0.01789 0.01820 0.01838 0.01858 Eigenvalues --- 0.01889 0.01900 0.01905 0.01918 0.01922 Eigenvalues --- 0.01926 0.01931 0.01938 0.01958 0.01973 Eigenvalues --- 0.01987 0.02005 0.02016 0.02032 0.02046 Eigenvalues --- 0.02081 0.02112 0.02120 0.02121 0.02123 Eigenvalues --- 0.02124 0.02126 0.02128 0.02135 0.02144 Eigenvalues --- 0.02148 0.02153 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02160 0.02160 Eigenvalues --- 0.02162 0.02162 0.02165 0.02166 0.02171 Eigenvalues --- 0.02178 0.02179 0.02189 0.02192 0.02194 Eigenvalues --- 0.02194 0.02195 0.02196 0.02198 0.02198 Eigenvalues --- 0.02200 0.02204 0.02206 0.02207 0.02209 Eigenvalues --- 0.02211 0.02216 0.02220 0.02235 0.02241 Eigenvalues --- 0.02260 0.02346 0.02396 0.02493 0.02768 Eigenvalues --- 0.03061 0.04001 0.04995 0.05034 0.05159 Eigenvalues --- 0.06092 0.06805 0.10001 0.10843 0.13583 Eigenvalues --- 0.15077 0.15347 0.15622 0.15817 0.15928 Eigenvalues --- 0.15961 0.15973 0.15991 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16021 0.16034 0.16041 0.16085 Eigenvalues --- 0.16721 0.19522 0.20547 0.21103 0.21504 Eigenvalues --- 0.21629 0.21960 0.21994 0.21999 0.22001 Eigenvalues --- 0.22011 0.22047 0.22164 0.22455 0.22568 Eigenvalues --- 0.22600 0.22614 0.22636 0.22672 0.22772 Eigenvalues --- 0.22859 0.23673 0.23909 0.24265 0.24429 Eigenvalues --- 0.24503 0.24522 0.24559 0.24656 0.24722 Eigenvalues --- 0.24841 0.24911 0.24929 0.24980 0.24986 Eigenvalues --- 0.25013 0.25064 0.25363 0.25818 0.26060 Eigenvalues --- 0.26449 0.28751 0.28980 0.31487 0.33991 Eigenvalues --- 0.35353 0.35495 0.35564 0.35565 0.35571 Eigenvalues --- 0.35572 0.35577 0.35580 0.35581 0.35582 Eigenvalues --- 0.35583 0.35583 0.35584 0.35586 0.35589 Eigenvalues --- 0.35590 0.35593 0.35599 0.35604 0.35606 Eigenvalues --- 0.35609 0.35610 0.35610 0.35610 0.35616 Eigenvalues --- 0.35685 0.35700 0.35737 0.35821 0.35843 Eigenvalues --- 0.35974 0.35983 0.36163 0.36308 0.36374 Eigenvalues --- 0.36577 0.36690 0.37062 0.37672 0.38510 Eigenvalues --- 0.39310 0.40058 0.40342 0.40569 0.40784 Eigenvalues --- 0.40840 0.40891 0.41293 0.41488 0.41900 Eigenvalues --- 0.42313 0.42400 0.42613 0.42762 0.42790 Eigenvalues --- 0.42842 0.42878 0.42912 0.42979 0.43011 Eigenvalues --- 0.43115 0.43544 0.43684 0.43707 0.43821 Eigenvalues --- 0.43967 0.44133 0.44478 0.44574 0.44593 Eigenvalues --- 0.44635 0.44659 0.44866 0.44919 0.45138 Eigenvalues --- 0.45452 0.45785 0.45816 0.46099 0.46182 Eigenvalues --- 0.46301 0.46326 0.46340 0.46354 0.46455 Eigenvalues --- 0.46768 0.46948 0.46992 0.47020 0.47037 Eigenvalues --- 0.47068 0.47077 0.47089 0.47170 0.47390 Eigenvalues --- 0.47426 0.47438 0.47476 0.47545 0.47602 Eigenvalues --- 0.48257 0.50653 0.58910 0.60190 1.23382 Eigenvalues --- 1.34648 Eigenvalue 2 is 6.96D-06 Eigenvector: D2 D16 D15 D44 D47 1 0.21309 -0.20657 -0.18729 0.18155 -0.17687 D20 D162 D43 D19 D4 1 0.15882 0.15537 0.14849 0.14695 0.14271 Use linear search instead of GDIIS. RFO step: Lambda=-3.62483916D-04 EMin=-3.13184914D-04 Quartic linear search produced a step of -0.82770. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.10583144 RMS(Int)= 0.00084103 Iteration 2 RMS(Cart)= 0.00253785 RMS(Int)= 0.00003728 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66753 -0.00023 -0.00035 0.00139 0.00103 2.66856 R2 2.66730 0.00004 0.00048 -0.00142 -0.00095 2.66635 R3 2.67134 -0.00013 -0.00027 -0.00227 -0.00254 2.66880 R4 2.66073 0.00006 0.00046 -0.00205 -0.00159 2.65914 R5 2.66576 -0.00002 -0.00006 0.00498 0.00492 2.67068 R6 2.64046 -0.00003 -0.00012 0.00180 0.00169 2.64215 R7 2.70281 -0.00000 -0.00003 -0.00004 -0.00006 2.70275 R8 2.64027 -0.00001 0.00011 0.00032 0.00043 2.64070 R9 2.66681 -0.00002 -0.00013 0.00222 0.00209 2.66890 R10 2.66036 0.00003 0.00019 -0.00424 -0.00405 2.65631 R11 2.70268 0.00001 0.00001 -0.00104 -0.00102 2.70166 R12 2.66535 -0.00002 -0.00018 -0.00094 -0.00112 2.66422 R13 2.65929 0.00001 0.00033 -0.00281 -0.00246 2.65683 R14 2.65523 0.00004 0.00015 0.00564 0.00580 2.66102 R15 2.62967 0.00000 0.00003 -0.00095 -0.00092 2.62876 R16 2.66728 -0.00002 -0.00004 -0.00010 -0.00015 2.66713 R17 2.62651 0.00001 0.00003 -0.00095 -0.00092 2.62559 R18 2.04523 0.00002 0.00004 -0.00165 -0.00161 2.04362 R19 2.64843 0.00001 0.00006 -0.00063 -0.00057 2.64786 R20 2.04781 0.00000 0.00004 -0.00031 -0.00028 2.04754 R21 2.62340 0.00001 0.00003 -0.00057 -0.00054 2.62286 R22 2.04739 0.00000 0.00005 -0.00042 -0.00037 2.04702 R23 2.63862 -0.00000 -0.00002 -0.00070 -0.00072 2.63789 R24 2.04803 0.00000 0.00006 -0.00043 -0.00037 2.04766 R25 2.73402 0.00002 0.00007 -0.00056 -0.00051 2.73351 R26 2.66725 0.00003 0.00004 0.00041 0.00045 2.66770 R27 2.63840 0.00000 0.00001 -0.00035 -0.00034 2.63806 R28 2.62649 0.00005 0.00006 0.00313 0.00319 2.62968 R29 2.62698 -0.00001 -0.00006 0.00108 0.00103 2.62800 R30 2.04328 -0.00001 -0.00010 0.00077 0.00068 2.04396 R31 2.64830 0.00000 0.00006 -0.00182 -0.00176 2.64654 R32 2.04779 0.00000 0.00001 -0.00032 -0.00031 2.04748 R33 2.62419 -0.00000 -0.00000 -0.00020 -0.00020 2.62399 R34 2.04745 0.00001 0.00007 -0.00037 -0.00031 2.04714 R35 2.04801 0.00000 0.00005 -0.00052 -0.00047 2.04755 R36 2.17578 0.00021 0.00040 -0.00391 -0.00351 2.17227 R37 2.64804 0.00002 0.00020 -0.00093 -0.00073 2.64731 R38 2.64806 0.00002 0.00033 -0.00039 -0.00006 2.64800 R39 2.62858 0.00003 0.00012 -0.00108 -0.00096 2.62762 R40 2.66952 0.00002 0.00007 -0.00010 -0.00003 2.66950 R41 2.62718 0.00000 0.00004 -0.00017 -0.00014 2.62704 R42 2.04603 0.00000 0.00002 -0.00031 -0.00029 2.04574 R43 2.64944 0.00000 -0.00001 -0.00056 -0.00057 2.64887 R44 2.04785 0.00000 0.00005 -0.00042 -0.00036 2.04749 R45 2.62440 0.00000 0.00002 -0.00030 -0.00028 2.62412 R46 2.04740 0.00000 0.00005 -0.00039 -0.00034 2.04706 R47 2.63893 0.00000 0.00002 -0.00057 -0.00055 2.63838 R48 2.04811 0.00000 0.00004 -0.00039 -0.00035 2.04776 R49 2.73597 0.00001 0.00002 -0.00035 -0.00034 2.73563 R50 2.66944 -0.00000 0.00002 -0.00068 -0.00066 2.66878 R51 2.63896 0.00001 0.00005 -0.00025 -0.00020 2.63876 R52 2.62868 0.00002 0.00016 -0.00039 -0.00023 2.62844 R53 2.62717 0.00000 0.00001 -0.00033 -0.00032 2.62685 R54 2.04606 0.00001 0.00003 -0.00050 -0.00048 2.04559 R55 2.64946 0.00000 0.00002 -0.00039 -0.00038 2.64908 R56 2.04785 0.00000 0.00005 -0.00040 -0.00035 2.04750 R57 2.62442 0.00001 0.00001 -0.00022 -0.00022 2.62421 R58 2.04740 0.00000 0.00005 -0.00043 -0.00038 2.04702 R59 2.04811 0.00000 0.00004 -0.00034 -0.00030 2.04782 R60 2.17578 0.00021 0.00039 -0.00398 -0.00360 2.17219 R61 2.65514 -0.00003 0.00040 0.00157 0.00198 2.65711 R62 2.65947 0.00004 0.00030 -0.00357 -0.00326 2.65621 R63 2.62615 0.00004 0.00051 0.00062 0.00113 2.62727 R64 2.66749 -0.00000 0.00031 0.00088 0.00118 2.66867 R65 2.62702 -0.00001 -0.00014 0.00034 0.00021 2.62723 R66 2.04270 0.00004 0.00002 -0.00008 -0.00005 2.04264 R67 2.64819 0.00002 -0.00001 -0.00141 -0.00142 2.64677 R68 2.04779 0.00000 0.00001 -0.00038 -0.00037 2.04742 R69 2.62420 0.00000 -0.00014 0.00008 -0.00006 2.62414 R70 2.04744 0.00001 0.00008 -0.00030 -0.00022 2.04722 R71 2.63834 0.00000 0.00004 -0.00026 -0.00022 2.63812 R72 2.04804 0.00000 0.00006 -0.00043 -0.00038 2.04766 R73 2.73389 0.00002 0.00001 -0.00146 -0.00146 2.73244 R74 2.66693 0.00003 -0.00002 0.00060 0.00058 2.66751 R75 2.63862 -0.00001 -0.00003 -0.00063 -0.00066 2.63796 R76 2.62953 0.00003 0.00015 -0.00133 -0.00118 2.62835 R77 2.62662 0.00001 0.00008 -0.00012 -0.00004 2.62658 R78 2.04531 0.00002 0.00011 -0.00122 -0.00110 2.04421 R79 2.64840 -0.00000 -0.00004 -0.00085 -0.00089 2.64751 R80 2.04780 0.00000 0.00003 -0.00029 -0.00025 2.04755 R81 2.62344 0.00000 0.00003 -0.00006 -0.00003 2.62342 R82 2.04739 0.00000 0.00004 -0.00040 -0.00036 2.04703 R83 2.04803 0.00001 0.00006 -0.00040 -0.00033 2.04770 R84 2.65795 -0.00006 0.00040 0.00141 0.00182 2.65977 R85 2.65772 -0.00003 -0.00027 -0.00294 -0.00321 2.65451 R86 2.62847 0.00004 0.00028 0.00080 0.00109 2.62956 R87 2.66737 -0.00003 0.00003 -0.00098 -0.00093 2.66644 R88 2.62628 0.00000 0.00004 -0.00050 -0.00046 2.62582 R89 2.04274 0.00004 0.00010 -0.00045 -0.00034 2.04239 R90 2.64821 0.00004 0.00007 -0.00130 -0.00124 2.64697 R91 2.04790 0.00000 0.00002 -0.00018 -0.00016 2.04774 R92 2.62305 0.00003 -0.00000 -0.00075 -0.00076 2.62229 R93 2.04752 0.00000 0.00005 -0.00031 -0.00026 2.04726 R94 2.63871 0.00000 -0.00000 0.00008 0.00009 2.63880 R95 2.04816 0.00001 0.00009 -0.00050 -0.00041 2.04775 R96 2.73157 0.00005 0.00023 -0.00011 0.00011 2.73168 R97 2.66782 0.00002 -0.00000 0.00123 0.00121 2.66903 R98 2.63886 -0.00001 -0.00004 0.00070 0.00066 2.63951 R99 2.62793 0.00003 0.00021 -0.00313 -0.00292 2.62501 R100 2.62629 0.00000 0.00007 0.00015 0.00021 2.62651 R101 2.04249 0.00000 0.00005 -0.00221 -0.00216 2.04033 R102 2.64834 0.00000 0.00000 -0.00051 -0.00051 2.64783 R103 2.04792 0.00000 0.00003 -0.00010 -0.00007 2.04785 R104 2.62304 0.00003 0.00014 -0.00054 -0.00040 2.62264 R105 2.04752 0.00000 0.00005 -0.00034 -0.00029 2.04724 R106 2.04815 0.00000 0.00005 -0.00063 -0.00058 2.04757 A1 2.07978 0.00003 0.00007 -0.00202 -0.00197 2.07780 A2 2.10279 -0.00008 0.00005 0.00800 0.00806 2.11085 A3 2.10062 0.00005 -0.00012 -0.00598 -0.00609 2.09453 A4 2.09021 0.00001 -0.00012 -0.00010 -0.00027 2.08995 A5 2.12625 -0.00016 -0.00031 -0.00158 -0.00191 2.12434 A6 2.06634 0.00015 0.00040 0.00206 0.00244 2.06878 A7 2.11641 0.00001 0.00010 0.00042 0.00051 2.11692 A8 2.09340 0.00001 0.00008 -0.00138 -0.00130 2.09210 A9 2.07187 -0.00003 -0.00027 0.00146 0.00118 2.07305 A10 2.07181 -0.00003 0.00009 -0.00071 -0.00063 2.07118 A11 2.10597 0.00003 -0.00005 0.00244 0.00238 2.10835 A12 2.10541 -0.00000 -0.00004 -0.00174 -0.00178 2.10363 A13 2.11591 -0.00001 -0.00015 -0.00095 -0.00111 2.11480 A14 2.07191 -0.00002 -0.00011 0.00001 -0.00010 2.07181 A15 2.09383 0.00004 0.00018 0.00093 0.00111 2.09494 A16 2.09103 -0.00001 0.00002 0.00344 0.00339 2.09441 A17 2.12330 0.00001 0.00001 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-0.00005 -0.00033 -0.00037 -3.14149 D132 -0.00561 -0.00000 -0.00052 0.00427 0.00374 -0.00187 D133 0.00197 -0.00000 -0.00009 -0.00137 -0.00146 0.00052 D134 -3.13451 -0.00000 0.00036 -0.00789 -0.00753 3.14114 D135 -3.13406 -0.00000 0.00034 -0.00555 -0.00521 -3.13927 D136 0.01264 -0.00000 0.00079 -0.01207 -0.01128 0.00136 D137 -0.00182 -0.00000 0.00016 0.00000 0.00016 -0.00166 D138 -3.13047 -0.00001 0.00090 -0.00494 -0.00402 -3.13449 D139 3.13553 -0.00000 -0.00021 0.00541 0.00520 3.14073 D140 0.00689 -0.00001 0.00053 0.00047 0.00101 0.00790 D141 3.13475 0.00000 -0.00053 0.00645 0.00591 3.14066 D142 -0.00516 0.00000 -0.00063 0.00596 0.00533 0.00017 D143 -0.00125 0.00000 -0.00004 -0.00070 -0.00074 -0.00199 D144 -3.14115 -0.00000 -0.00014 -0.00119 -0.00132 3.14071 D145 -3.13360 -0.00000 0.00025 -0.00596 -0.00570 -3.13931 D146 0.00695 -0.00000 0.00022 -0.00406 -0.00384 0.00311 D147 -0.00785 0.00000 -0.00066 0.00009 -0.00058 -0.00843 D148 3.13271 0.00000 -0.00069 0.00198 0.00129 3.13399 D149 0.00342 -0.00000 0.00031 -0.00042 -0.00010 0.00331 D150 -3.13992 -0.00000 0.00021 0.00021 0.00043 -3.13949 D151 -3.13714 0.00000 0.00035 -0.00230 -0.00196 -3.13910 D152 0.00271 -0.00000 0.00025 -0.00167 -0.00142 0.00128 D153 0.00196 -0.00000 0.00016 0.00018 0.00034 0.00231 D154 3.14110 0.00000 0.00005 0.00067 0.00072 -3.14137 D155 -3.13788 -0.00000 0.00026 -0.00045 -0.00019 -3.13807 D156 0.00126 0.00000 0.00015 0.00004 0.00018 0.00144 D157 -0.00303 0.00000 -0.00029 0.00039 0.00009 -0.00294 D158 3.13687 0.00000 -0.00020 0.00088 0.00067 3.13754 D159 3.14102 -0.00000 -0.00018 -0.00010 -0.00028 3.14074 D160 -0.00226 0.00000 -0.00009 0.00039 0.00030 -0.00196 D161 -0.03255 -0.00003 -0.00095 -0.02627 -0.02725 -0.05980 D162 3.05888 0.00000 -0.00082 -0.03299 -0.03386 3.02502 D163 -3.05711 -0.00004 -0.00066 -0.00613 -0.00677 -3.06388 D164 0.03432 -0.00001 -0.00053 -0.01285 -0.01338 0.02094 D165 -3.06221 0.00002 0.00041 0.03231 0.03268 -3.02952 D166 0.09892 -0.00001 0.00099 0.02647 0.02743 0.12635 D167 -0.03713 0.00001 0.00035 0.01258 0.01293 -0.02419 D168 3.12400 -0.00002 0.00093 0.00674 0.00768 3.13168 D169 3.11694 0.00001 -0.00022 -0.00873 -0.00896 3.10798 D170 -0.02236 -0.00002 -0.00089 0.00337 0.00251 -0.01985 D171 0.03122 -0.00002 -0.00036 -0.00129 -0.00165 0.02957 D172 -3.10808 -0.00005 -0.00104 0.01081 0.00981 -3.09826 D173 -3.12949 0.00000 0.00013 0.00632 0.00645 -3.12305 D174 -0.01835 0.00001 0.00050 0.00814 0.00864 -0.00971 D175 -0.03355 0.00003 0.00025 0.00033 0.00059 -0.03296 D176 3.07759 0.00003 0.00063 0.00215 0.00277 3.08037 D177 -0.00825 0.00001 0.00020 0.00158 0.00177 -0.00648 D178 3.13703 -0.00000 -0.00016 0.00580 0.00563 -3.14052 D179 3.13106 0.00003 0.00087 -0.01044 -0.00953 3.12153 D180 -0.00685 0.00002 0.00051 -0.00622 -0.00567 -0.01252 D181 -0.01251 0.00001 0.00008 -0.00097 -0.00089 -0.01339 D182 3.14077 -0.00000 0.00006 -0.00148 -0.00143 3.13935 D183 3.12538 0.00002 0.00044 -0.00521 -0.00476 3.12062 D184 -0.00452 0.00001 0.00041 -0.00572 -0.00530 -0.00982 D185 0.01044 -0.00001 -0.00020 -0.00004 -0.00024 0.01020 D186 -3.12023 -0.00001 -0.00018 -0.00223 -0.00240 -3.12263 D187 3.14031 0.00001 -0.00017 0.00048 0.00031 3.14062 D188 0.00964 -0.00000 -0.00015 -0.00171 -0.00185 0.00779 D189 0.01188 -0.00001 0.00004 0.00037 0.00041 0.01229 D190 -3.08969 -0.00002 -0.00045 -0.00206 -0.00251 -3.09220 D191 -3.14062 -0.00000 0.00001 0.00254 0.00256 -3.13806 D192 0.04100 -0.00001 -0.00047 0.00011 -0.00035 0.04064 D193 -0.00441 -0.00000 -0.00028 -0.00037 -0.00066 -0.00506 D194 -3.13947 0.00000 -0.00011 -0.00009 -0.00021 -3.13969 D195 3.10075 0.00000 0.00015 0.00186 0.00201 3.10275 D196 -0.03432 0.00001 0.00033 0.00214 0.00245 -0.03187 D197 0.02550 -0.00001 -0.00004 -0.00746 -0.00751 0.01799 D198 -3.13380 0.00002 -0.00056 -0.00217 -0.00275 -3.13654 D199 -3.12156 -0.00001 -0.00018 -0.00769 -0.00788 -3.12943 D200 0.00233 0.00002 -0.00071 -0.00240 -0.00312 -0.00079 D201 3.12885 -0.00001 0.00019 -0.00050 -0.00030 3.12855 D202 -0.01038 -0.00001 -0.00014 -0.00291 -0.00305 -0.01343 D203 -0.00557 -0.00000 0.00038 -0.00020 0.00019 -0.00539 D204 3.13839 -0.00000 0.00005 -0.00261 -0.00256 3.13582 D205 3.12312 0.00002 -0.00019 0.00983 0.00964 3.13275 D206 -0.01738 -0.00000 -0.00020 0.00729 0.00709 -0.01029 D207 0.00327 -0.00002 0.00046 0.00331 0.00377 0.00704 D208 -3.13723 -0.00003 0.00045 0.00077 0.00123 -3.13600 D209 -0.00566 0.00001 0.00011 -0.00172 -0.00162 -0.00728 D210 3.13716 -0.00000 -0.00046 -0.00492 -0.00538 3.13178 D211 3.13485 0.00002 0.00011 0.00079 0.00090 3.13575 D212 -0.00552 0.00001 -0.00046 -0.00240 -0.00286 -0.00838 D213 0.00248 0.00000 -0.00042 -0.00079 -0.00122 0.00126 D214 -3.13938 -0.00000 -0.00038 -0.00074 -0.00112 -3.14050 D215 -3.14035 0.00001 0.00015 0.00241 0.00256 -3.13779 D216 0.00098 0.00001 0.00019 0.00247 0.00266 0.00364 D217 0.00327 -0.00000 0.00017 0.00175 0.00192 0.00519 D218 -3.14070 -0.00001 0.00050 0.00417 0.00468 -3.13602 D219 -3.13806 0.00000 0.00012 0.00170 0.00182 -3.13624 D220 0.00116 0.00000 0.00045 0.00412 0.00458 0.00573 D221 0.03930 -0.00001 -0.00026 -0.00466 -0.00472 0.03458 D222 3.13977 -0.00004 -0.00105 -0.01513 -0.01592 3.12385 D223 -3.09871 0.00001 -0.00036 0.01966 0.01923 -3.07948 D224 0.00177 -0.00002 -0.00115 0.00919 0.00803 0.00980 D225 -3.14090 0.00003 0.00061 0.01411 0.01498 -3.12592 D226 0.03835 0.00003 0.00066 0.01058 0.01146 0.04981 D227 -0.00291 0.00001 0.00071 -0.01040 -0.00969 -0.01260 D228 -3.10684 0.00001 0.00076 -0.01393 -0.01321 -3.12005 D229 3.11882 -0.00002 -0.00146 -0.00982 -0.01126 3.10756 D230 -0.01375 -0.00004 -0.00239 -0.01952 -0.02188 -0.03563 D231 0.02282 0.00001 -0.00058 0.00181 0.00120 0.02402 D232 -3.10975 -0.00001 -0.00152 -0.00789 -0.00942 -3.11917 D233 -3.12658 0.00002 0.00151 0.00962 0.01112 -3.11547 D234 0.00002 0.00002 0.00113 -0.00447 -0.00332 -0.00330 D235 -0.02210 -0.00000 0.00080 0.00010 0.00092 -0.02119 D236 3.10450 -0.00001 0.00042 -0.01399 -0.01352 3.09098 D237 -0.00778 -0.00001 -0.00005 -0.00149 -0.00153 -0.00931 D238 3.13713 -0.00000 -0.00018 -0.00320 -0.00337 3.13375 D239 3.12489 0.00001 0.00088 0.00808 0.00897 3.13386 D240 -0.01339 0.00001 0.00075 0.00638 0.00713 -0.00626 D241 -0.00816 0.00000 0.00047 -0.00071 -0.00023 -0.00840 D242 3.14094 0.00000 0.00016 0.00374 0.00390 -3.13835 D243 3.13010 0.00000 0.00060 0.00101 0.00162 3.13172 D244 -0.00399 0.00000 0.00029 0.00546 0.00575 0.00177 D245 0.00911 -0.00000 -0.00026 0.00264 0.00237 0.01148 D246 -3.12679 -0.00000 -0.00031 0.00155 0.00123 -3.12556 D247 -3.14001 -0.00000 0.00005 -0.00183 -0.00178 3.14140 D248 0.00727 -0.00000 -0.00000 -0.00292 -0.00292 0.00435 D249 0.00562 0.00000 -0.00036 -0.00233 -0.00269 0.00293 D250 -3.11633 0.00001 0.00014 0.01617 0.01629 -3.10004 D251 3.14153 0.00000 -0.00031 -0.00125 -0.00155 3.13998 D252 0.01958 0.00001 0.00019 0.01725 0.01743 0.03701 D253 -0.00178 -0.00001 -0.00068 -0.00189 -0.00260 -0.00438 D254 3.12569 -0.00001 -0.00118 -0.00212 -0.00329 3.12240 D255 3.12196 -0.00002 -0.00114 -0.01870 -0.01986 3.10210 D256 -0.03375 -0.00002 -0.00163 -0.01894 -0.02056 -0.05431 D257 0.00290 0.00000 -0.00001 0.00757 0.00758 0.01047 D258 3.11052 -0.00000 -0.00007 0.01071 0.01071 3.12122 D259 -3.12682 0.00000 0.00040 0.00775 0.00815 -3.11868 D260 -0.01921 -0.00000 0.00035 0.01090 0.01128 -0.00793 D261 -3.12167 -0.00000 0.00032 -0.00651 -0.00623 -3.12790 D262 0.01541 -0.00000 0.00018 0.00043 0.00058 0.01599 D263 0.00438 -0.00000 -0.00022 -0.00676 -0.00699 -0.00261 D264 3.14146 -0.00000 -0.00037 0.00018 -0.00018 3.14128 D265 3.12016 -0.00000 -0.00021 -0.00399 -0.00418 3.11598 D266 -0.01223 -0.00001 -0.00104 -0.00582 -0.00684 -0.01907 D267 0.02034 0.00000 -0.00014 -0.00789 -0.00806 0.01227 D268 -3.11206 0.00000 -0.00098 -0.00972 -0.01072 -3.12278 D269 -0.00729 -0.00000 -0.00017 0.00104 0.00087 -0.00642 D270 3.13768 -0.00000 -0.00030 0.00128 0.00099 3.13866 D271 3.12521 -0.00000 0.00065 0.00283 0.00349 3.12869 D272 -0.01301 -0.00000 0.00052 0.00308 0.00360 -0.00941 D273 -0.00707 0.00000 0.00030 0.00287 0.00318 -0.00389 D274 3.14103 0.00000 0.00034 0.00297 0.00331 -3.13885 D275 3.13113 0.00000 0.00043 0.00263 0.00307 3.13420 D276 -0.00395 0.00000 0.00047 0.00273 0.00319 -0.00076 D277 0.00841 -0.00000 -0.00009 0.00006 -0.00003 0.00838 D278 -3.12865 0.00000 0.00005 -0.00689 -0.00685 -3.13551 D279 -3.13971 -0.00000 -0.00013 -0.00004 -0.00016 -3.13987 D280 0.00641 -0.00000 0.00001 -0.00699 -0.00698 -0.00057 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.471525 0.001800 NO RMS Displacement 0.106123 0.001200 NO Predicted change in Energy=-3.494638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671043 -0.013133 -0.026449 2 6 0 -0.029307 1.198936 -0.212313 3 6 0 -1.436094 1.194561 -0.244318 4 6 0 -2.163515 0.018615 -0.037246 5 6 0 -1.465340 -1.170513 0.189144 6 6 0 -0.060065 -1.202141 0.179909 7 7 0 0.597751 -2.420210 0.446843 8 6 0 0.581788 -3.575400 -0.354362 9 6 0 0.041844 -3.768858 -1.621694 10 6 0 0.187323 -5.022986 -2.201727 11 6 0 0.862158 -6.058567 -1.541809 12 6 0 1.402150 -5.857670 -0.279086 13 6 0 1.259095 -4.608774 0.327846 14 6 0 1.666101 -4.079250 1.610945 15 6 0 1.225604 -2.739190 1.666247 16 6 0 1.373372 -1.966433 2.814059 17 6 0 2.021599 -2.543701 3.900592 18 6 0 2.498105 -3.859684 3.850628 19 6 0 2.315841 -4.636083 2.713936 20 1 0 2.663052 -5.662094 2.686561 21 1 0 3.002166 -4.278253 4.713333 22 1 0 2.154670 -1.962534 4.805281 23 1 0 0.987018 -0.958140 2.877061 24 1 0 1.925912 -6.657476 0.230929 25 1 0 0.960152 -7.024010 -2.023184 26 1 0 -0.233070 -5.200318 -3.184487 27 1 0 -0.478647 -2.977121 -2.142992 28 6 0 -2.205526 -2.351348 0.507995 29 7 0 -2.818331 -3.281419 0.792294 30 7 0 -3.575756 0.030754 -0.046529 31 6 0 -4.403598 0.445911 1.004582 32 6 0 -4.055525 0.932180 2.259894 33 6 0 -5.089140 1.273282 3.124685 34 6 0 -6.431930 1.129821 2.748968 35 6 0 -6.769710 0.637526 1.495244 36 6 0 -5.750134 0.288089 0.607749 37 6 0 -5.736544 -0.245328 -0.737958 38 6 0 -4.382481 -0.393374 -1.110882 39 6 0 -4.007929 -0.879250 -2.359188 40 6 0 -5.023336 -1.230678 -3.241085 41 6 0 -6.373674 -1.097333 -2.889037 42 6 0 -6.737589 -0.604825 -1.642680 43 1 0 -7.782627 -0.499803 -1.375880 44 1 0 -7.140273 -1.380666 -3.599991 45 1 0 -4.762578 -1.614171 -4.220317 46 1 0 -2.966870 -0.982214 -2.637316 47 1 0 -7.808927 0.523908 1.209989 48 1 0 -7.213162 1.404767 3.447202 49 1 0 -4.848637 1.656614 4.109138 50 1 0 -3.020587 1.043490 2.557300 51 6 0 -2.145228 2.397174 -0.554832 52 7 0 -2.737032 3.347032 -0.817174 53 7 0 0.646121 2.427734 -0.388845 54 6 0 1.333045 2.835096 -1.546110 55 6 0 1.566034 2.138387 -2.726461 56 6 0 2.247740 2.797955 -3.742877 57 6 0 2.680222 4.121461 -3.591228 58 6 0 2.423469 4.819551 -2.418602 59 6 0 1.737389 4.178603 -1.385459 60 6 0 1.269181 4.611735 -0.087796 61 6 0 0.590116 3.519730 0.494410 62 6 0 0.008023 3.609799 1.754393 63 6 0 0.107759 4.821616 2.427776 64 6 0 0.778186 5.915728 1.865414 65 6 0 1.363394 5.816841 0.610424 66 1 0 1.886419 6.661317 0.177429 67 1 0 0.838738 6.846005 2.417078 68 1 0 -0.345843 4.918843 3.406960 69 1 0 -0.507814 2.770957 2.202093 70 1 0 2.743463 5.849066 -2.309796 71 1 0 3.210883 4.606792 -4.401463 72 1 0 2.440663 2.276591 -4.672837 73 1 0 1.222210 1.123009 -2.864962 74 7 0 2.082728 -0.046920 -0.048944 75 6 0 2.858734 -0.644241 -1.059910 76 6 0 2.453043 -1.274776 -2.232136 77 6 0 3.438902 -1.748794 -3.088970 78 6 0 4.799008 -1.590342 -2.794000 79 6 0 5.198042 -0.941910 -1.633871 80 6 0 4.224398 -0.460853 -0.756083 81 6 0 4.287584 0.279516 0.483860 82 6 0 2.957257 0.526343 0.889012 83 6 0 2.671564 1.203362 2.067827 84 6 0 3.740242 1.648169 2.837151 85 6 0 5.066171 1.418118 2.446936 86 6 0 5.346989 0.730402 1.274637 87 1 0 6.372021 0.547175 0.975014 88 1 0 5.876693 1.775770 3.070464 89 1 0 3.539935 2.181016 3.759272 90 1 0 1.654488 1.376891 2.385931 91 1 0 6.250207 -0.806276 -1.412995 92 1 0 5.543305 -1.968631 -3.484359 93 1 0 3.146124 -2.249749 -4.004150 94 1 0 1.407447 -1.397984 -2.476373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0529359 0.0436819 0.0333693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8727.3510440083 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8727.3328604088 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.29D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.61D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.003822 0.001822 0.001013 Ang= -0.50 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.003783 0.001808 0.001678 Ang= -0.52 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161230683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4211. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 2433 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6586. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 6949 2033. Error on total polarization charges = 0.09935 SCF Done: E(RB3LYP) = -2482.49707147 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.41 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001877536 0.001275003 -0.000874053 2 6 -0.002757052 -0.000437974 -0.000929143 3 6 -0.000023992 0.000043536 -0.000054779 4 6 0.000857063 0.000417298 -0.000421051 5 6 -0.000000733 -0.000145491 0.000364274 6 6 -0.001368086 0.000907623 0.000708813 7 7 0.000282274 -0.001082528 -0.002932699 8 6 -0.000453278 0.000415652 0.000016220 9 6 0.000303248 0.000071513 -0.000142630 10 6 0.000269880 -0.000176710 0.000116381 11 6 -0.000075215 -0.000145022 0.000073937 12 6 -0.000140450 0.000005265 -0.000005936 13 6 -0.000251264 -0.000021210 -0.000083773 14 6 -0.000004562 0.000139115 -0.000112926 15 6 0.000518143 -0.000034840 0.000686912 16 6 0.000334870 -0.000530176 0.000113651 17 6 0.000301608 0.000291828 0.000332827 18 6 -0.000309088 -0.000501448 0.000134414 19 6 -0.000185205 0.000038210 -0.000110113 20 1 0.000013762 -0.000188110 0.000073715 21 1 0.000024541 -0.000077974 -0.000151526 22 1 0.000106290 0.000168261 -0.000032273 23 1 -0.000458717 -0.000049327 0.000738027 24 1 0.000058304 -0.000186145 -0.000081767 25 1 -0.000066572 -0.000124962 0.000072461 26 1 -0.000082466 0.000010330 0.000168251 27 1 0.000388817 0.000581872 0.000280285 28 6 -0.001754892 0.003507553 0.000427331 29 7 0.001983246 -0.003928858 -0.000895901 30 7 -0.001557631 -0.000207560 0.001139818 31 6 -0.000030290 0.000515126 0.000146851 32 6 0.000021062 0.000056234 -0.000332803 33 6 -0.000085199 -0.000062631 -0.000048803 34 6 0.000059624 -0.000031001 -0.000029346 35 6 0.000074957 -0.000133179 -0.000084964 36 6 -0.000058345 0.000167199 0.000147543 37 6 0.000096041 -0.000287338 -0.000016859 38 6 0.000208737 -0.000265365 -0.000168458 39 6 0.000191237 0.000074582 0.000059937 40 6 -0.000058082 0.000051479 0.000047245 41 6 0.000063329 0.000068536 0.000012485 42 6 0.000021282 0.000146720 0.000013180 43 1 0.000108115 0.000006191 -0.000024405 44 1 0.000098341 -0.000046839 0.000092123 45 1 -0.000025505 -0.000052065 0.000114847 46 1 -0.000180413 -0.000055970 0.000121096 47 1 0.000123194 0.000008434 0.000041484 48 1 0.000094290 0.000051851 -0.000073513 49 1 -0.000032029 0.000054420 -0.000119459 50 1 -0.000070385 -0.000038068 -0.000043159 51 6 -0.001387665 -0.003945299 -0.001839272 52 7 0.001909160 0.003912782 0.001497719 53 7 -0.000533380 -0.001565039 0.001080999 54 6 0.001062418 0.000054705 0.000564037 55 6 0.000665217 0.000092629 0.000612204 56 6 0.000130335 -0.000041759 -0.000103403 57 6 -0.000192018 0.000464602 -0.000240730 58 6 -0.000337972 -0.000150288 0.000163959 59 6 -0.000463215 -0.000468683 -0.000040491 60 6 -0.000017580 -0.000267625 -0.000244274 61 6 0.000472909 0.000863854 0.000141558 62 6 0.000330800 -0.000095590 -0.000065531 63 6 0.000296923 -0.000129957 -0.000077307 64 6 -0.000123157 0.000121057 0.000120151 65 6 -0.000262321 -0.000028238 -0.000228780 66 1 0.000067394 0.000163884 0.000097325 67 1 -0.000040382 0.000110777 -0.000076443 68 1 -0.000133419 -0.000045304 -0.000173220 69 1 0.000433221 0.000007891 -0.000192579 70 1 0.000098298 0.000178277 -0.000111841 71 1 -0.000001371 0.000026567 0.000111756 72 1 -0.000116350 -0.000215287 0.000018307 73 1 0.000034032 0.000204295 -0.000501487 74 7 -0.000923877 0.000082410 0.002349995 75 6 0.000513097 0.000522649 0.000120187 76 6 -0.000175438 -0.000779114 -0.000829132 77 6 0.000361971 -0.000300026 0.000010527 78 6 -0.000392102 0.000258806 0.000224765 79 6 -0.000382277 -0.000311425 -0.000465324 80 6 0.000016940 0.000613000 0.000342806 81 6 -0.000243639 -0.000361812 -0.000472779 82 6 -0.000219825 -0.000514777 0.000473529 83 6 -0.000405617 0.000484507 -0.000724961 84 6 0.000229287 0.000071583 -0.000068390 85 6 -0.000091557 -0.000104867 -0.000196331 86 6 0.000473860 0.000330796 0.000545761 87 1 -0.000159755 -0.000225771 0.000051068 88 1 -0.000095932 0.000099209 -0.000030230 89 1 0.000079214 0.000040619 -0.000014879 90 1 0.000795193 0.000329083 -0.000307798 91 1 -0.000157829 0.000127839 -0.000062847 92 1 -0.000097802 -0.000126948 -0.000003922 93 1 0.000124891 0.000033038 0.000059761 94 1 0.000408982 0.000219912 0.000011769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945299 RMS 0.000700975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004561421 RMS 0.000463188 Search for a local minimum. Step number 67 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 65 DE= 3.40D-04 DEPred=-3.49D-05 R=-9.72D+00 Trust test=-9.72D+00 RLast= 2.02D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 ITU= -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 ITU= 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00009 0.00426 0.00530 0.00853 Eigenvalues --- 0.01130 0.01180 0.01390 0.01455 0.01580 Eigenvalues --- 0.01631 0.01639 0.01698 0.01714 0.01765 Eigenvalues --- 0.01786 0.01806 0.01827 0.01842 0.01866 Eigenvalues --- 0.01887 0.01890 0.01906 0.01909 0.01920 Eigenvalues --- 0.01928 0.01936 0.01948 0.01968 0.01983 Eigenvalues --- 0.01989 0.01997 0.02009 0.02032 0.02054 Eigenvalues --- 0.02086 0.02096 0.02119 0.02120 0.02123 Eigenvalues --- 0.02123 0.02125 0.02127 0.02134 0.02139 Eigenvalues --- 0.02145 0.02151 0.02153 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02158 0.02160 Eigenvalues --- 0.02160 0.02162 0.02163 0.02167 0.02172 Eigenvalues --- 0.02178 0.02180 0.02187 0.02193 0.02194 Eigenvalues --- 0.02194 0.02196 0.02197 0.02198 0.02198 Eigenvalues --- 0.02201 0.02205 0.02207 0.02208 0.02212 Eigenvalues --- 0.02215 0.02216 0.02218 0.02226 0.02233 Eigenvalues --- 0.02250 0.02296 0.02361 0.02483 0.02695 Eigenvalues --- 0.03083 0.03415 0.04999 0.05090 0.05199 Eigenvalues --- 0.06137 0.06704 0.09526 0.11002 0.13398 Eigenvalues --- 0.14570 0.15268 0.15701 0.15789 0.15929 Eigenvalues --- 0.15936 0.15982 0.15990 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16010 0.16021 0.16032 0.16067 0.16133 Eigenvalues --- 0.16210 0.19305 0.20666 0.21046 0.21429 Eigenvalues --- 0.21646 0.21964 0.21971 0.21998 0.22001 Eigenvalues --- 0.22005 0.22091 0.22192 0.22306 0.22559 Eigenvalues --- 0.22599 0.22607 0.22632 0.22687 0.22791 Eigenvalues --- 0.22925 0.23290 0.23913 0.24202 0.24383 Eigenvalues --- 0.24476 0.24496 0.24523 0.24571 0.24708 Eigenvalues --- 0.24775 0.24849 0.24915 0.24960 0.24971 Eigenvalues --- 0.24988 0.25033 0.25158 0.25493 0.25771 Eigenvalues --- 0.26232 0.27962 0.29537 0.32229 0.34177 Eigenvalues --- 0.34299 0.35341 0.35562 0.35564 0.35565 Eigenvalues --- 0.35571 0.35572 0.35580 0.35581 0.35582 Eigenvalues --- 0.35582 0.35583 0.35583 0.35584 0.35586 Eigenvalues --- 0.35590 0.35591 0.35598 0.35604 0.35606 Eigenvalues --- 0.35608 0.35610 0.35610 0.35610 0.35610 Eigenvalues --- 0.35668 0.35694 0.35702 0.35762 0.35830 Eigenvalues --- 0.35915 0.35998 0.36003 0.36158 0.36323 Eigenvalues --- 0.36431 0.36681 0.36970 0.37660 0.38113 Eigenvalues --- 0.39199 0.40021 0.40387 0.40623 0.40780 Eigenvalues --- 0.40804 0.40944 0.41196 0.41669 0.42014 Eigenvalues --- 0.42130 0.42535 0.42569 0.42739 0.42765 Eigenvalues --- 0.42824 0.42861 0.42929 0.42949 0.43024 Eigenvalues --- 0.43098 0.43513 0.43594 0.43730 0.43829 Eigenvalues --- 0.43845 0.44154 0.44469 0.44571 0.44597 Eigenvalues --- 0.44624 0.44655 0.44706 0.44850 0.45035 Eigenvalues --- 0.45164 0.45557 0.45907 0.46149 0.46201 Eigenvalues --- 0.46300 0.46302 0.46325 0.46346 0.46434 Eigenvalues --- 0.46735 0.46952 0.46993 0.47017 0.47030 Eigenvalues --- 0.47053 0.47075 0.47127 0.47281 0.47398 Eigenvalues --- 0.47430 0.47445 0.47479 0.47558 0.47719 Eigenvalues --- 0.47971 0.50738 0.57651 0.62385 1.26322 Eigenvalues --- 1.34649 RFO step: Lambda=-1.50339189D-04 EMin= 4.10327640D-06 Quartic linear search produced a step of -0.95017. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.10317780 RMS(Int)= 0.00103548 Iteration 2 RMS(Cart)= 0.00315794 RMS(Int)= 0.00003951 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00003950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66856 -0.00129 -0.00139 -0.00896 -0.01029 2.65827 R2 2.66635 0.00067 0.00146 0.00102 0.00251 2.66886 R3 2.66880 0.00035 0.00211 -0.00195 0.00015 2.66895 R4 2.65914 0.00016 0.00203 -0.00012 0.00192 2.66107 R5 2.67068 -0.00115 -0.00474 0.00708 0.00234 2.67302 R6 2.64215 -0.00053 -0.00174 -0.00121 -0.00299 2.63916 R7 2.70275 0.00015 0.00003 0.00055 0.00059 2.70334 R8 2.64070 0.00023 -0.00029 0.00128 0.00094 2.64164 R9 2.66890 -0.00093 -0.00214 -0.00341 -0.00555 2.66336 R10 2.65631 0.00046 0.00407 0.00191 0.00596 2.66228 R11 2.70166 0.00058 0.00099 0.00162 0.00260 2.70426 R12 2.66422 0.00110 0.00086 0.00288 0.00374 2.66796 R13 2.65683 -0.00030 0.00272 0.00343 0.00614 2.66297 R14 2.66102 -0.00135 -0.00534 0.00242 -0.00294 2.65808 R15 2.62876 0.00038 0.00091 0.00093 0.00183 2.63059 R16 2.66713 -0.00003 0.00009 -0.00098 -0.00088 2.66626 R17 2.62559 0.00041 0.00091 -0.00044 0.00048 2.62607 R18 2.04362 0.00075 0.00158 -0.00090 0.00068 2.04430 R19 2.64786 0.00042 0.00061 0.00015 0.00077 2.64863 R20 2.04754 0.00012 0.00030 -0.00009 0.00021 2.04775 R21 2.62286 0.00038 0.00055 -0.00024 0.00032 2.62317 R22 2.04702 0.00015 0.00040 -0.00012 0.00028 2.04731 R23 2.63789 0.00029 0.00066 -0.00021 0.00045 2.63834 R24 2.04766 0.00015 0.00042 -0.00008 0.00034 2.04800 R25 2.73351 0.00004 0.00056 -0.00037 0.00022 2.73373 R26 2.66770 0.00026 -0.00038 0.00061 0.00023 2.66793 R27 2.63806 0.00012 0.00034 -0.00051 -0.00017 2.63789 R28 2.62968 -0.00131 -0.00296 -0.00017 -0.00315 2.62654 R29 2.62800 -0.00019 -0.00105 0.00055 -0.00050 2.62750 R30 2.04396 -0.00024 -0.00075 -0.00111 -0.00186 2.04210 R31 2.64654 0.00068 0.00174 -0.00084 0.00091 2.64745 R32 2.04748 0.00011 0.00031 -0.00015 0.00016 2.04764 R33 2.62399 -0.00001 0.00019 -0.00053 -0.00032 2.62366 R34 2.04714 0.00014 0.00037 0.00006 0.00043 2.04757 R35 2.04755 0.00017 0.00050 -0.00013 0.00037 2.04792 R36 2.17227 0.00445 0.00379 -0.00036 0.00343 2.17571 R37 2.64731 0.00045 0.00093 0.00080 0.00171 2.64903 R38 2.64800 0.00052 0.00043 0.00174 0.00216 2.65016 R39 2.62762 0.00044 0.00105 -0.00001 0.00105 2.62866 R40 2.66950 0.00014 0.00011 -0.00032 -0.00021 2.66928 R41 2.62704 0.00010 0.00017 0.00005 0.00021 2.62726 R42 2.04574 0.00007 0.00030 -0.00010 0.00020 2.04594 R43 2.64887 0.00017 0.00053 -0.00011 0.00041 2.64928 R44 2.04749 0.00013 0.00041 -0.00013 0.00027 2.04776 R45 2.62412 0.00015 0.00029 0.00004 0.00033 2.62445 R46 2.04706 0.00013 0.00038 -0.00002 0.00037 2.04743 R47 2.63838 0.00024 0.00055 -0.00008 0.00048 2.63886 R48 2.04776 0.00013 0.00038 -0.00015 0.00023 2.04799 R49 2.73563 0.00010 0.00034 0.00070 0.00106 2.73669 R50 2.66878 0.00021 0.00065 -0.00080 -0.00012 2.66866 R51 2.63876 0.00012 0.00025 0.00016 0.00042 2.63918 R52 2.62844 0.00027 0.00040 0.00036 0.00076 2.62920 R53 2.62685 0.00014 0.00031 -0.00018 0.00012 2.62697 R54 2.04559 0.00021 0.00048 -0.00011 0.00038 2.04597 R55 2.64908 0.00014 0.00038 0.00015 0.00051 2.64959 R56 2.04750 0.00013 0.00039 -0.00014 0.00025 2.04775 R57 2.62421 0.00009 0.00021 -0.00004 0.00017 2.62438 R58 2.04702 0.00014 0.00042 -0.00005 0.00037 2.04739 R59 2.04782 0.00011 0.00033 -0.00011 0.00022 2.04803 R60 2.17219 0.00456 0.00386 -0.00049 0.00337 2.17556 R61 2.65711 -0.00022 -0.00142 0.00247 0.00104 2.65815 R62 2.65621 0.00064 0.00344 -0.00082 0.00260 2.65881 R63 2.62727 -0.00036 -0.00049 0.00433 0.00384 2.63111 R64 2.66867 0.00003 -0.00077 0.00294 0.00216 2.67084 R65 2.62723 0.00008 -0.00036 -0.00046 -0.00082 2.62642 R66 2.04264 -0.00023 0.00008 -0.00235 -0.00227 2.04037 R67 2.64677 0.00050 0.00134 -0.00106 0.00028 2.64705 R68 2.04742 0.00015 0.00036 -0.00023 0.00013 2.04756 R69 2.62414 -0.00008 -0.00010 -0.00146 -0.00156 2.62257 R70 2.04722 0.00010 0.00030 0.00016 0.00046 2.04768 R71 2.63812 0.00012 0.00025 0.00003 0.00028 2.63840 R72 2.04766 0.00015 0.00042 -0.00009 0.00033 2.04799 R73 2.73244 0.00038 0.00140 -0.00128 0.00015 2.73259 R74 2.66751 -0.00022 -0.00057 0.00007 -0.00051 2.66700 R75 2.63796 0.00025 0.00060 -0.00010 0.00049 2.63845 R76 2.62835 0.00062 0.00129 0.00016 0.00145 2.62980 R77 2.62658 0.00009 0.00013 -0.00003 0.00011 2.62669 R78 2.04421 0.00028 0.00118 -0.00081 0.00037 2.04457 R79 2.64751 0.00033 0.00080 -0.00031 0.00051 2.64802 R80 2.04755 0.00009 0.00028 -0.00010 0.00018 2.04773 R81 2.62342 0.00011 0.00006 -0.00015 -0.00008 2.62334 R82 2.04703 0.00014 0.00039 -0.00009 0.00030 2.04733 R83 2.04770 0.00014 0.00039 -0.00004 0.00035 2.04805 R84 2.65977 -0.00069 -0.00128 0.00133 0.00004 2.65981 R85 2.65451 0.00016 0.00274 -0.00297 -0.00024 2.65427 R86 2.62956 -0.00042 -0.00072 -0.00023 -0.00095 2.62861 R87 2.66644 0.00042 0.00092 -0.00022 0.00069 2.66713 R88 2.62582 0.00020 0.00049 0.00006 0.00055 2.62637 R89 2.04239 0.00037 0.00044 -0.00007 0.00038 2.04277 R90 2.64697 0.00078 0.00126 0.00072 0.00198 2.64895 R91 2.04774 0.00007 0.00018 -0.00005 0.00013 2.04787 R92 2.62229 0.00037 0.00071 0.00012 0.00084 2.62313 R93 2.04726 0.00011 0.00031 -0.00008 0.00023 2.04749 R94 2.63880 0.00015 -0.00008 -0.00000 -0.00009 2.63871 R95 2.04775 0.00018 0.00049 0.00003 0.00052 2.04827 R96 2.73168 0.00013 0.00016 0.00152 0.00169 2.73337 R97 2.66903 -0.00025 -0.00115 -0.00085 -0.00198 2.66705 R98 2.63951 -0.00032 -0.00067 -0.00046 -0.00113 2.63838 R99 2.62501 0.00130 0.00302 -0.00013 0.00290 2.62790 R100 2.62651 -0.00010 -0.00013 -0.00005 -0.00018 2.62632 R101 2.04033 0.00089 0.00211 -0.00017 0.00193 2.04227 R102 2.64783 0.00029 0.00049 -0.00021 0.00027 2.64810 R103 2.04785 0.00005 0.00010 0.00009 0.00019 2.04805 R104 2.62264 0.00040 0.00054 0.00067 0.00120 2.62384 R105 2.04724 0.00012 0.00033 0.00001 0.00034 2.04758 R106 2.04757 0.00020 0.00060 -0.00031 0.00030 2.04787 A1 2.07780 0.00015 0.00195 -0.00039 0.00148 2.07929 A2 2.11085 -0.00128 -0.00760 -0.00368 -0.01151 2.09934 A3 2.09453 0.00113 0.00565 0.00397 0.00937 2.10390 A4 2.08995 0.00025 0.00012 0.00045 0.00061 2.09055 A5 2.12434 0.00054 0.00146 0.00006 0.00144 2.12577 A6 2.06878 -0.00079 -0.00186 -0.00063 -0.00257 2.06621 A7 2.11692 0.00013 -0.00037 0.00346 0.00308 2.12000 A8 2.09210 0.00003 0.00133 -0.00682 -0.00548 2.08662 A9 2.07305 -0.00017 -0.00144 0.00328 0.00185 2.07490 A10 2.07118 -0.00015 0.00070 -0.00460 -0.00402 2.06717 A11 2.10835 -0.00059 -0.00232 0.00132 -0.00099 2.10736 A12 2.10363 0.00074 0.00165 0.00335 0.00500 2.10863 A13 2.11480 0.00006 0.00088 0.00042 0.00123 2.11603 A14 2.07181 0.00056 -0.00003 -0.00139 -0.00138 2.07043 A15 2.09494 -0.00061 -0.00085 0.00086 0.00004 2.09498 A16 2.09441 -0.00043 -0.00319 -0.00020 -0.00334 2.09107 A17 2.11062 0.00272 0.01206 -0.00271 0.00935 2.11997 A18 2.07677 -0.00226 -0.00812 0.00275 -0.00536 2.07141 A19 2.21017 -0.00264 -0.01219 0.00129 -0.01084 2.19933 A20 2.17451 0.00271 0.01594 -0.00066 0.01533 2.18984 A21 1.88854 -0.00006 -0.00069 -0.00044 -0.00126 1.88729 A22 2.26251 -0.00062 -0.00077 0.00207 0.00135 2.26385 A23 1.89725 0.00032 0.00022 0.00023 0.00037 1.89762 A24 2.12328 0.00030 0.00052 -0.00214 -0.00160 2.12168 A25 2.05468 -0.00019 -0.00039 0.00126 0.00085 2.05553 A26 2.12252 0.00000 0.00094 0.00109 0.00203 2.12455 A27 2.10597 0.00019 -0.00054 -0.00234 -0.00287 2.10310 A28 2.11874 -0.00006 -0.00015 -0.00006 -0.00020 2.11853 A29 2.07802 0.00004 0.00016 -0.00014 0.00002 2.07804 A30 2.08642 0.00002 -0.00001 0.00019 0.00018 2.08661 A31 2.10468 0.00006 0.00028 -0.00064 -0.00036 2.10432 A32 2.08631 -0.00001 0.00001 0.00035 0.00036 2.08666 A33 2.09220 -0.00005 -0.00029 0.00029 0.00000 2.09220 A34 2.07738 -0.00003 -0.00006 -0.00002 -0.00009 2.07729 A35 2.10532 -0.00005 -0.00036 -0.00001 -0.00037 2.10494 A36 2.10049 0.00008 0.00042 0.00003 0.00046 2.10095 A37 2.08757 -0.00007 -0.00018 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-0.02157 D257 0.01047 -0.00012 -0.00721 0.00683 -0.00040 0.01007 D258 3.12122 0.00003 -0.01025 0.01345 0.00315 3.12437 D259 -3.11868 -0.00012 -0.00728 -0.00586 -0.01314 -3.13182 D260 -0.00793 0.00003 -0.01032 0.00075 -0.00960 -0.01753 D261 -3.12790 0.00002 0.00628 -0.01452 -0.00821 -3.13610 D262 0.01599 -0.00007 -0.00035 -0.01416 -0.01448 0.00150 D263 -0.00261 0.00002 0.00638 0.00210 0.00849 0.00588 D264 3.14128 -0.00008 -0.00025 0.00246 0.00221 -3.13970 D265 3.11598 0.00014 0.00374 0.00422 0.00795 3.12393 D266 -0.01907 0.00005 0.00531 0.00658 0.01187 -0.00720 D267 0.01227 -0.00004 0.00750 -0.00395 0.00358 0.01585 D268 -3.12278 -0.00013 0.00906 -0.00158 0.00750 -3.11528 D269 -0.00642 0.00001 -0.00103 0.00440 0.00336 -0.00305 D270 3.13866 -0.00002 -0.00128 0.00335 0.00206 3.14073 D271 3.12869 0.00009 -0.00256 0.00205 -0.00052 3.12818 D272 -0.00941 0.00006 -0.00282 0.00100 -0.00181 -0.01122 D273 -0.00389 0.00005 -0.00268 -0.00164 -0.00432 -0.00822 D274 -3.13885 -0.00002 -0.00275 -0.00250 -0.00525 3.13909 D275 3.13420 0.00008 -0.00242 -0.00059 -0.00302 3.13118 D276 -0.00076 0.00001 -0.00250 -0.00145 -0.00395 -0.00471 D277 0.00838 -0.00006 -0.00007 -0.00167 -0.00174 0.00664 D278 -3.13551 0.00004 0.00657 -0.00204 0.00456 -3.13095 D279 -3.13987 0.00001 0.00000 -0.00081 -0.00081 -3.14069 D280 -0.00057 0.00011 0.00665 -0.00118 0.00548 0.00491 Item Value Threshold Converged? Maximum Force 0.004561 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.604141 0.001800 NO RMS Displacement 0.103803 0.001200 NO Predicted change in Energy=-7.981036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662601 -0.020143 0.030788 2 6 0 -0.011263 1.200909 -0.152892 3 6 0 -1.419066 1.226796 -0.172313 4 6 0 -2.172513 0.070836 0.043367 5 6 0 -1.496882 -1.127734 0.290492 6 6 0 -0.089922 -1.193136 0.259685 7 7 0 0.536422 -2.433387 0.510115 8 6 0 0.422625 -3.593803 -0.281261 9 6 0 -0.206653 -3.774307 -1.509764 10 6 0 -0.157890 -5.039462 -2.082603 11 6 0 0.506225 -6.100835 -1.452596 12 6 0 1.134981 -5.913538 -0.229291 13 6 0 1.092022 -4.652454 0.368252 14 6 0 1.614937 -4.128911 1.611311 15 6 0 1.251782 -2.766082 1.674626 16 6 0 1.544661 -1.986587 2.787478 17 6 0 2.244146 -2.584126 3.830033 18 6 0 2.636784 -3.927695 3.771905 19 6 0 2.319054 -4.708021 2.668389 20 1 0 2.605937 -5.752312 2.628576 21 1 0 3.183139 -4.361685 4.600871 22 1 0 2.485045 -1.993984 4.706280 23 1 0 1.239226 -0.952405 2.857774 24 1 0 1.649874 -6.733453 0.257683 25 1 0 0.527134 -7.074822 -1.926561 26 1 0 -0.647179 -5.205214 -3.035156 27 1 0 -0.718724 -2.963957 -2.011168 28 6 0 -2.259731 -2.282063 0.655786 29 7 0 -2.872778 -3.204067 0.971463 30 7 0 -3.580724 0.110497 0.001668 31 6 0 -4.430841 0.552955 1.024697 32 6 0 -4.110233 1.032121 2.290623 33 6 0 -5.161851 1.400445 3.122084 34 6 0 -6.495611 1.287499 2.705234 35 6 0 -6.806195 0.801196 1.441981 36 6 0 -5.767737 0.428459 0.586022 37 6 0 -5.726475 -0.118749 -0.754175 38 6 0 -4.365666 -0.298305 -1.086214 39 6 0 -3.965230 -0.784196 -2.326908 40 6 0 -4.961431 -1.108103 -3.240768 41 6 0 -6.318462 -0.943421 -2.928930 42 6 0 -6.708086 -0.447365 -1.691685 43 1 0 -7.757867 -0.314195 -1.457617 44 1 0 -7.069474 -1.202400 -3.665639 45 1 0 -4.680394 -1.492447 -4.214185 46 1 0 -2.918609 -0.908021 -2.574784 47 1 0 -7.838557 0.709358 1.125268 48 1 0 -7.291291 1.580895 3.379537 49 1 0 -4.943466 1.781126 4.112860 50 1 0 -3.082370 1.119305 2.619348 51 6 0 -2.098048 2.444170 -0.493936 52 7 0 -2.642456 3.413436 -0.793156 53 7 0 0.686605 2.412415 -0.367499 54 6 0 1.366120 2.791326 -1.539377 55 6 0 1.547323 2.089415 -2.728097 56 6 0 2.261630 2.710711 -3.745649 57 6 0 2.776613 4.003841 -3.588400 58 6 0 2.573548 4.708744 -2.410317 59 6 0 1.856013 4.106808 -1.374875 60 6 0 1.418431 4.564162 -0.074748 61 6 0 0.681837 3.512018 0.510256 62 6 0 0.105161 3.636462 1.770648 63 6 0 0.276106 4.840044 2.444606 64 6 0 1.008133 5.893521 1.880800 65 6 0 1.583608 5.761359 0.624420 66 1 0 2.148839 6.577372 0.189431 67 1 0 1.124868 6.818498 2.432656 68 1 0 -0.165852 4.962425 3.426394 69 1 0 -0.454330 2.826969 2.220414 70 1 0 2.954054 5.717719 -2.302137 71 1 0 3.328622 4.461593 -4.400745 72 1 0 2.419466 2.184431 -4.679529 73 1 0 1.144672 1.096722 -2.863101 74 7 0 2.070834 -0.077218 -0.060603 75 6 0 2.782954 -0.717498 -1.092112 76 6 0 2.307669 -1.374458 -2.222326 77 6 0 3.241494 -1.903250 -3.105465 78 6 0 4.618291 -1.776815 -2.874408 79 6 0 5.086474 -1.102420 -1.755112 80 6 0 4.165596 -0.560585 -0.856122 81 6 0 4.304300 0.211502 0.359126 82 6 0 3.001508 0.499832 0.818997 83 6 0 2.786552 1.218574 1.989914 84 6 0 3.899972 1.665744 2.691234 85 6 0 5.200245 1.401233 2.240675 86 6 0 5.409214 0.671563 1.078016 87 1 0 6.413814 0.457253 0.732726 88 1 0 6.047078 1.766163 2.809655 89 1 0 3.754901 2.228526 3.606007 90 1 0 1.789295 1.418883 2.355033 91 1 0 6.150562 -0.988282 -1.583285 92 1 0 5.320329 -2.204811 -3.580029 93 1 0 2.893721 -2.425153 -3.989235 94 1 0 1.249269 -1.474924 -2.417848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531095 0.0437272 0.0332416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8729.7822050390 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8729.7640842499 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.26D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.82D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999886 -0.000531 -0.004586 0.014348 Ang= -1.73 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999885 0.003209 -0.006517 0.013290 Ang= 1.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161054787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 6949. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 6357 5100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6949. Iteration 1 A^-1*A deviation from orthogonality is 6.44D-14 for 2517 2480. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49690494 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312093 -0.000663236 0.001526515 2 6 0.000639566 0.002414775 0.001308832 3 6 0.000372312 0.001771519 -0.000499068 4 6 -0.001867111 0.000368631 -0.000420020 5 6 0.000051376 -0.000578492 -0.000783240 6 6 -0.000699052 -0.000960613 -0.001001554 7 7 -0.000224744 0.000546068 0.001091525 8 6 0.001085036 0.000068579 -0.000606556 9 6 -0.000348173 0.000680900 -0.000232619 10 6 0.000035341 -0.000272661 -0.000205764 11 6 0.000008501 0.000145720 0.000052846 12 6 0.000046928 -0.000070588 0.000204264 13 6 -0.000463081 0.000308431 -0.000002842 14 6 -0.000191311 -0.000188739 0.000677108 15 6 0.000603697 -0.000686300 -0.000275105 16 6 0.000192582 -0.000005324 -0.000905409 17 6 -0.000079705 0.000049679 0.000006570 18 6 0.000106265 -0.000036654 -0.000054051 19 6 -0.000267372 0.000310751 0.000108581 20 1 0.000057890 -0.000044715 -0.000083368 21 1 0.000062698 -0.000002070 0.000024970 22 1 -0.000136284 -0.000010682 -0.000056337 23 1 0.000478625 0.000211948 0.000699739 24 1 0.000009414 -0.000005505 -0.000017002 25 1 0.000008394 -0.000024545 0.000022943 26 1 -0.000134268 0.000048644 0.000095303 27 1 -0.000089818 0.000113523 0.000047523 28 6 -0.001199896 0.000178730 0.001055553 29 7 0.000485241 0.000018395 -0.000237525 30 7 0.001039568 -0.000588027 0.000136809 31 6 -0.000366469 0.000409768 0.000126486 32 6 0.000043032 0.000294521 0.000157941 33 6 -0.000035693 -0.000084389 0.000018498 34 6 0.000074940 0.000041007 0.000053558 35 6 -0.000090156 0.000029452 -0.000107828 36 6 0.000090730 -0.001312648 -0.000223673 37 6 0.000077147 0.001195097 0.000280300 38 6 0.000153670 -0.000006142 -0.000181697 39 6 0.000095161 -0.000345237 -0.000379359 40 6 0.000099654 0.000146245 -0.000055185 41 6 -0.000041635 -0.000044219 0.000066938 42 6 -0.000102304 -0.000065422 -0.000045332 43 1 0.000024465 0.000009587 -0.000016643 44 1 0.000030662 -0.000056076 -0.000043005 45 1 -0.000021823 0.000030329 0.000036256 46 1 0.000056478 -0.000005176 0.000141429 47 1 0.000035822 0.000035346 -0.000002954 48 1 0.000015597 0.000042846 0.000034537 49 1 -0.000066671 -0.000050883 -0.000043949 50 1 -0.000045912 -0.000097294 -0.000131265 51 6 -0.000580511 -0.000688698 0.001341899 52 7 0.000584496 0.000449211 -0.000568236 53 7 0.001646241 -0.000097420 0.000807032 54 6 -0.001980299 -0.000615109 0.000202031 55 6 0.000648601 0.000605203 -0.001722877 56 6 0.000121537 0.000290535 -0.000216731 57 6 -0.000433479 0.000241068 0.000452261 58 6 0.000459082 0.000461661 0.000008496 59 6 0.001085885 -0.000786869 0.000465690 60 6 -0.000139240 -0.000043791 -0.000344016 61 6 -0.000600345 0.000002247 -0.000253395 62 6 -0.000423717 -0.000504013 -0.000076728 63 6 0.000048505 -0.000021563 0.000127346 64 6 -0.000150833 -0.000003030 -0.000050843 65 6 0.000162212 0.000329595 0.000103436 66 1 -0.000099776 -0.000075439 0.000071653 67 1 0.000016236 0.000033947 -0.000009331 68 1 0.000076218 -0.000081769 -0.000005891 69 1 0.000320211 -0.000005912 -0.000095446 70 1 -0.000000661 0.000014564 -0.000349020 71 1 -0.000043879 -0.000087868 -0.000042811 72 1 0.000210752 -0.000278313 -0.000041870 73 1 0.000353575 -0.000683029 0.000061146 74 7 -0.000621330 -0.001564485 0.000980954 75 6 -0.000124666 0.000040064 -0.001058075 76 6 -0.000246786 -0.000325366 -0.000361721 77 6 -0.000252089 -0.000308863 -0.000256296 78 6 0.000182721 0.000011205 0.000085774 79 6 -0.000087875 0.000432292 0.000073365 80 6 -0.000041410 -0.000015374 -0.000280486 81 6 -0.000128575 0.000294637 0.000760966 82 6 0.000618191 0.000078295 -0.000572907 83 6 -0.000089819 -0.000272130 -0.000539497 84 6 0.000238570 0.000024679 0.000173915 85 6 -0.000264633 -0.000205789 0.000060460 86 6 0.000067131 -0.000078003 -0.000337035 87 1 -0.000172027 0.000111792 -0.000094491 88 1 -0.000080272 -0.000066477 0.000082226 89 1 -0.000039371 0.000034230 0.000079827 90 1 0.000303961 0.000258944 -0.000022468 91 1 -0.000026913 -0.000178197 0.000064555 92 1 -0.000012156 0.000094915 0.000059395 93 1 -0.000018526 0.000061677 0.000052102 94 1 0.000217842 -0.000148111 -0.000178034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414775 RMS 0.000484138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621540 RMS 0.000398412 Search for a local minimum. Step number 68 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 65 67 68 DE= 1.67D-04 DEPred=-7.98D-05 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.62D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 ITU= 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00003 0.00013 0.00459 0.00901 0.01088 Eigenvalues --- 0.01174 0.01247 0.01450 0.01573 0.01603 Eigenvalues --- 0.01630 0.01641 0.01733 0.01752 0.01762 Eigenvalues --- 0.01784 0.01824 0.01839 0.01865 0.01881 Eigenvalues --- 0.01890 0.01900 0.01914 0.01918 0.01927 Eigenvalues --- 0.01930 0.01949 0.01964 0.01977 0.01985 Eigenvalues --- 0.01993 0.02005 0.02010 0.02036 0.02061 Eigenvalues --- 0.02096 0.02113 0.02116 0.02121 0.02122 Eigenvalues --- 0.02123 0.02127 0.02131 0.02137 0.02142 Eigenvalues --- 0.02146 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02164 0.02167 0.02173 Eigenvalues --- 0.02179 0.02180 0.02190 0.02193 0.02194 Eigenvalues --- 0.02194 0.02195 0.02196 0.02199 0.02199 Eigenvalues --- 0.02201 0.02204 0.02206 0.02207 0.02210 Eigenvalues --- 0.02214 0.02216 0.02223 0.02228 0.02246 Eigenvalues --- 0.02286 0.02428 0.02456 0.02578 0.02683 Eigenvalues --- 0.02938 0.03471 0.05003 0.05073 0.05097 Eigenvalues --- 0.05820 0.06815 0.08303 0.10712 0.13974 Eigenvalues --- 0.14720 0.15325 0.15668 0.15798 0.15877 Eigenvalues --- 0.15930 0.15972 0.15989 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16010 0.16023 0.16031 0.16041 0.16092 Eigenvalues --- 0.16168 0.19717 0.20540 0.21067 0.21667 Eigenvalues --- 0.21912 0.21960 0.21988 0.21998 0.22000 Eigenvalues --- 0.22008 0.22074 0.22211 0.22337 0.22571 Eigenvalues --- 0.22602 0.22614 0.22652 0.22744 0.22812 Eigenvalues --- 0.22872 0.23531 0.23946 0.24318 0.24395 Eigenvalues --- 0.24460 0.24501 0.24571 0.24629 0.24642 Eigenvalues --- 0.24851 0.24858 0.24914 0.24980 0.25001 Eigenvalues --- 0.25021 0.25059 0.25169 0.25470 0.25655 Eigenvalues --- 0.26126 0.27708 0.29868 0.31144 0.34010 Eigenvalues --- 0.34283 0.35161 0.35558 0.35565 0.35565 Eigenvalues --- 0.35571 0.35572 0.35579 0.35580 0.35581 Eigenvalues --- 0.35582 0.35583 0.35583 0.35585 0.35587 Eigenvalues --- 0.35590 0.35591 0.35597 0.35604 0.35604 Eigenvalues --- 0.35608 0.35609 0.35610 0.35610 0.35610 Eigenvalues --- 0.35658 0.35684 0.35708 0.35742 0.35834 Eigenvalues --- 0.35861 0.35933 0.36030 0.36233 0.36369 Eigenvalues --- 0.36550 0.36695 0.37167 0.37789 0.38082 Eigenvalues --- 0.38723 0.39873 0.40182 0.40575 0.40712 Eigenvalues --- 0.40874 0.40965 0.41074 0.41712 0.41822 Eigenvalues --- 0.42185 0.42335 0.42606 0.42724 0.42796 Eigenvalues --- 0.42820 0.42870 0.42948 0.42969 0.43010 Eigenvalues --- 0.43062 0.43479 0.43601 0.43715 0.43810 Eigenvalues --- 0.43846 0.44176 0.44470 0.44566 0.44586 Eigenvalues --- 0.44637 0.44661 0.44784 0.44882 0.44941 Eigenvalues --- 0.45103 0.45307 0.45861 0.46129 0.46244 Eigenvalues --- 0.46300 0.46308 0.46330 0.46347 0.46427 Eigenvalues --- 0.46751 0.46950 0.46993 0.47004 0.47025 Eigenvalues --- 0.47045 0.47068 0.47125 0.47246 0.47398 Eigenvalues --- 0.47421 0.47436 0.47475 0.47525 0.47663 Eigenvalues --- 0.47795 0.50009 0.53205 0.57011 1.22781 Eigenvalues --- 1.34647 Eigenvalue 1 is 2.98D-05 Eigenvector: D20 D18 D32 D39 D31 1 0.26821 0.25765 0.24372 0.23770 0.23668 D30 D37 D29 D166 D41 1 0.23283 0.22910 0.22579 -0.19854 -0.19325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 RFO step: Lambda=-1.17442807D-03. DidBck=T Rises=T En-DIIS coefs: 0.45328 0.54672 Iteration 1 RMS(Cart)= 0.12714140 RMS(Int)= 0.00126644 Iteration 2 RMS(Cart)= 0.00409921 RMS(Int)= 0.00011444 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00011444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65827 0.00262 0.00563 0.00979 0.01545 2.67373 R2 2.66886 -0.00066 -0.00137 -0.00556 -0.00696 2.66190 R3 2.66895 0.00053 -0.00008 0.00621 0.00613 2.67508 R4 2.66107 -0.00018 -0.00105 -0.00365 -0.00464 2.65643 R5 2.67302 -0.00187 -0.00128 -0.01934 -0.02063 2.65240 R6 2.63916 0.00031 0.00164 0.00561 0.00727 2.64643 R7 2.70334 -0.00001 -0.00032 0.00156 0.00124 2.70458 R8 2.64164 0.00033 -0.00051 0.00120 0.00065 2.64229 R9 2.66336 0.00106 0.00303 -0.00858 -0.00555 2.65781 R10 2.66228 -0.00092 -0.00326 -0.00601 -0.00934 2.65294 R11 2.70426 -0.00074 -0.00142 0.00166 0.00024 2.70450 R12 2.66796 -0.00146 -0.00204 -0.00390 -0.00594 2.66202 R13 2.66297 -0.00115 -0.00335 -0.00672 -0.01007 2.65289 R14 2.65808 -0.00054 0.00161 -0.01674 -0.01513 2.64295 R15 2.63059 -0.00056 -0.00100 -0.00344 -0.00440 2.62618 R16 2.66626 -0.00001 0.00048 -0.00076 -0.00024 2.66602 R17 2.62607 0.00012 -0.00026 -0.00075 -0.00101 2.62506 R18 2.04430 0.00006 -0.00037 0.00374 0.00336 2.04767 R19 2.64863 -0.00007 -0.00042 0.00151 0.00105 2.64968 R20 2.04775 0.00002 -0.00011 -0.00042 -0.00053 2.04722 R21 2.62317 0.00003 -0.00017 0.00128 0.00107 2.62424 R22 2.04731 0.00003 -0.00016 -0.00029 -0.00045 2.04686 R23 2.63834 0.00010 -0.00024 0.00135 0.00110 2.63944 R24 2.04800 0.00001 -0.00019 -0.00113 -0.00132 2.04668 R25 2.73373 0.00004 -0.00012 0.00464 0.00452 2.73825 R26 2.66793 -0.00021 -0.00012 -0.00348 -0.00358 2.66435 R27 2.63789 0.00005 0.00009 0.00019 0.00030 2.63818 R28 2.62654 -0.00002 0.00172 0.00029 0.00202 2.62856 R29 2.62750 0.00002 0.00027 -0.00339 -0.00313 2.62437 R30 2.04210 0.00032 0.00102 0.00971 0.01073 2.05283 R31 2.64745 0.00016 -0.00050 0.00482 0.00429 2.65174 R32 2.04764 0.00007 -0.00009 -0.00083 -0.00092 2.04672 R33 2.62366 0.00025 0.00018 0.00126 0.00142 2.62509 R34 2.04757 -0.00005 -0.00024 -0.00064 -0.00087 2.04670 R35 2.04792 0.00002 -0.00020 -0.00072 -0.00092 2.04700 R36 2.17571 0.00030 -0.00188 -0.00564 -0.00752 2.16819 R37 2.64903 -0.00019 -0.00094 0.00637 0.00546 2.65448 R38 2.65016 0.00008 -0.00118 0.00390 0.00273 2.65289 R39 2.62866 0.00004 -0.00057 -0.00088 -0.00144 2.62722 R40 2.66928 -0.00010 0.00012 -0.00290 -0.00277 2.66651 R41 2.62726 -0.00009 -0.00012 -0.00096 -0.00108 2.62618 R42 2.04594 0.00008 -0.00011 -0.00035 -0.00046 2.04549 R43 2.64928 0.00003 -0.00022 -0.00016 -0.00039 2.64890 R44 2.04776 0.00004 -0.00015 -0.00095 -0.00110 2.04665 R45 2.62445 -0.00004 -0.00018 -0.00010 -0.00029 2.62416 R46 2.04743 0.00000 -0.00020 -0.00054 -0.00074 2.04669 R47 2.63886 0.00008 -0.00026 -0.00069 -0.00095 2.63790 R48 2.04799 0.00003 -0.00013 -0.00067 -0.00079 2.04720 R49 2.73669 -0.00029 -0.00058 0.00123 0.00063 2.73732 R50 2.66866 0.00023 0.00007 -0.00322 -0.00318 2.66548 R51 2.63918 -0.00010 -0.00023 -0.00068 -0.00092 2.63826 R52 2.62920 -0.00011 -0.00042 -0.00094 -0.00136 2.62785 R53 2.62697 0.00004 -0.00007 -0.00092 -0.00098 2.62600 R54 2.04597 -0.00003 -0.00021 0.00058 0.00037 2.04634 R55 2.64959 -0.00010 -0.00028 -0.00082 -0.00110 2.64850 R56 2.04775 0.00002 -0.00014 -0.00080 -0.00094 2.04682 R57 2.62438 -0.00009 -0.00009 0.00011 0.00001 2.62439 R58 2.04739 0.00000 -0.00020 -0.00038 -0.00058 2.04681 R59 2.04803 0.00003 -0.00012 -0.00088 -0.00100 2.04704 R60 2.17556 0.00050 -0.00184 -0.00538 -0.00722 2.16833 R61 2.65815 -0.00147 -0.00057 -0.01668 -0.01710 2.64105 R62 2.65881 -0.00033 -0.00142 0.00113 -0.00018 2.65864 R63 2.63111 -0.00189 -0.00210 -0.00677 -0.00881 2.62230 R64 2.67084 -0.00079 -0.00118 -0.00650 -0.00766 2.66318 R65 2.62642 0.00009 0.00045 -0.00110 -0.00066 2.62576 R66 2.04037 0.00077 0.00124 0.00964 0.01088 2.05125 R67 2.64705 0.00053 -0.00015 0.00430 0.00409 2.65114 R68 2.04756 0.00007 -0.00007 -0.00073 -0.00080 2.04675 R69 2.62257 0.00046 0.00085 0.00442 0.00522 2.62779 R70 2.04768 -0.00005 -0.00025 -0.00095 -0.00120 2.04647 R71 2.63840 -0.00010 -0.00015 -0.00084 -0.00099 2.63741 R72 2.04799 0.00004 -0.00018 -0.00080 -0.00098 2.04702 R73 2.73259 0.00024 -0.00008 0.00968 0.00944 2.74202 R74 2.66700 -0.00021 0.00028 -0.00496 -0.00474 2.66226 R75 2.63845 0.00003 -0.00027 0.00056 0.00029 2.63874 R76 2.62980 -0.00013 -0.00079 -0.00208 -0.00285 2.62695 R77 2.62669 0.00001 -0.00006 -0.00108 -0.00114 2.62554 R78 2.04457 0.00020 -0.00020 0.00419 0.00399 2.04856 R79 2.64802 0.00027 -0.00028 0.00245 0.00216 2.65018 R80 2.04773 0.00002 -0.00010 -0.00063 -0.00073 2.04700 R81 2.62334 0.00010 0.00004 0.00205 0.00208 2.62541 R82 2.04733 0.00003 -0.00016 -0.00035 -0.00051 2.04681 R83 2.04805 0.00002 -0.00019 -0.00130 -0.00149 2.04656 R84 2.65981 -0.00066 -0.00002 -0.00844 -0.00848 2.65133 R85 2.65427 0.00026 0.00013 0.00446 0.00460 2.65887 R86 2.62861 -0.00021 0.00052 -0.00031 0.00022 2.62883 R87 2.66713 0.00015 -0.00038 -0.00431 -0.00471 2.66243 R88 2.62637 0.00007 -0.00030 -0.00185 -0.00214 2.62423 R89 2.04277 0.00020 -0.00021 0.00115 0.00095 2.04372 R90 2.64895 -0.00019 -0.00108 0.00134 0.00027 2.64922 R91 2.04787 0.00001 -0.00007 -0.00030 -0.00037 2.04750 R92 2.62313 0.00001 -0.00046 0.00042 -0.00005 2.62308 R93 2.04749 0.00001 -0.00013 -0.00060 -0.00073 2.04676 R94 2.63871 0.00009 0.00005 -0.00035 -0.00032 2.63839 R95 2.04827 -0.00001 -0.00029 -0.00127 -0.00156 2.04671 R96 2.73337 -0.00029 -0.00092 0.00023 -0.00069 2.73269 R97 2.66705 0.00033 0.00108 0.00233 0.00346 2.67050 R98 2.63838 0.00016 0.00062 0.00020 0.00083 2.63921 R99 2.62790 0.00033 -0.00158 -0.00016 -0.00173 2.62617 R100 2.62632 -0.00001 0.00010 -0.00166 -0.00157 2.62475 R101 2.04227 0.00033 -0.00106 0.00179 0.00073 2.04300 R102 2.64810 0.00026 -0.00015 0.00088 0.00071 2.64881 R103 2.04805 -0.00006 -0.00011 -0.00044 -0.00054 2.04751 R104 2.62384 -0.00032 -0.00066 -0.00047 -0.00114 2.62270 R105 2.04758 -0.00001 -0.00019 -0.00073 -0.00091 2.04666 R106 2.04787 0.00012 -0.00016 -0.00097 -0.00113 2.04674 A1 2.07929 -0.00002 -0.00081 -0.00883 -0.00970 2.06959 A2 2.09934 0.00194 0.00630 0.00762 0.01371 2.11304 A3 2.10390 -0.00189 -0.00512 0.00199 -0.00334 2.10055 A4 2.09055 0.00004 -0.00033 0.00584 0.00558 2.09614 A5 2.12577 0.00050 -0.00078 0.00348 0.00248 2.12826 A6 2.06621 -0.00052 0.00141 -0.01082 -0.00962 2.05659 A7 2.12000 -0.00095 -0.00168 -0.00049 -0.00244 2.11756 A8 2.08662 0.00093 0.00300 -0.01354 -0.01104 2.07558 A9 2.07490 0.00003 -0.00101 0.01073 0.00916 2.08407 A10 2.06717 0.00084 0.00220 -0.00673 -0.00445 2.06272 A11 2.10736 -0.00030 0.00054 0.00241 0.00295 2.11030 A12 2.10863 -0.00053 -0.00273 0.00427 0.00152 2.11015 A13 2.11603 0.00013 -0.00067 0.00567 0.00497 2.12100 A14 2.07043 0.00008 0.00075 0.02582 0.02660 2.09703 A15 2.09498 -0.00023 -0.00002 -0.03146 -0.03147 2.06351 A16 2.09107 0.00001 0.00183 0.00514 0.00697 2.09804 A17 2.11997 -0.00022 -0.00511 0.01705 0.01194 2.13191 A18 2.07141 0.00022 0.00293 -0.02224 -0.01929 2.05212 A19 2.19933 -0.00020 0.00593 0.00078 0.00663 2.20595 A20 2.18984 -0.00001 -0.00838 -0.00175 -0.01029 2.17955 A21 1.88729 0.00022 0.00069 0.00554 0.00632 1.89360 A22 2.26385 -0.00053 -0.00074 -0.00452 -0.00543 2.25842 A23 1.89762 0.00012 -0.00020 -0.00311 -0.00328 1.89434 A24 2.12168 0.00040 0.00088 0.00779 0.00872 2.13040 A25 2.05553 -0.00019 -0.00047 -0.00401 -0.00455 2.05098 A26 2.12455 0.00004 -0.00111 -0.00731 -0.00867 2.11588 A27 2.10310 0.00015 0.00157 0.01129 0.01259 2.11569 A28 2.11853 0.00003 0.00011 -0.00043 -0.00028 2.11826 A29 2.07804 -0.00002 -0.00001 -0.00115 -0.00119 2.07685 A30 2.08661 -0.00001 -0.00010 0.00159 0.00146 2.08807 A31 2.10432 0.00004 0.00020 0.00251 0.00270 2.10702 A32 2.08666 -0.00003 -0.00019 -0.00268 -0.00287 2.08380 A33 2.09220 -0.00000 -0.00000 0.00016 0.00016 2.09237 A34 2.07729 -0.00007 0.00005 -0.00179 -0.00172 2.07557 A35 2.10494 0.00004 0.00020 0.00363 0.00383 2.10877 A36 2.10095 0.00003 -0.00025 -0.00184 -0.00211 2.09884 A37 2.08899 -0.00022 -0.00078 -0.00406 -0.00488 2.08411 A38 1.87079 -0.00019 0.00014 -0.00094 -0.00079 1.87001 A39 2.32340 0.00041 0.00061 0.00492 0.00533 2.32873 A40 1.87015 -0.00020 -0.00026 -0.00446 -0.00471 1.86544 A41 2.32252 0.00067 0.00217 0.01319 0.01511 2.33762 A42 2.09008 -0.00047 -0.00210 -0.00933 -0.01148 2.07860 A43 1.89865 0.00005 -0.00103 0.00307 0.00211 1.90076 A44 2.26190 -0.00067 -0.00110 -0.01706 -0.01823 2.24367 A45 2.12125 0.00063 0.00208 0.01389 0.01596 2.13721 A46 2.05482 -0.00016 -0.00118 -0.00471 -0.00589 2.04893 A47 2.12851 -0.00075 -0.00094 -0.02310 -0.02409 2.10442 A48 2.09983 0.00091 0.00206 0.02797 0.02998 2.12981 A49 2.12002 -0.00027 -0.00081 -0.00500 -0.00583 2.11420 A50 2.07618 0.00023 0.00177 0.00578 0.00754 2.08372 A51 2.08698 0.00004 -0.00096 -0.00075 -0.00171 2.08526 A52 2.10349 0.00020 0.00133 0.00611 0.00741 2.11090 A53 2.08713 -0.00009 -0.00045 -0.00222 -0.00268 2.08445 A54 2.09251 -0.00011 -0.00089 -0.00378 -0.00467 2.08783 A55 2.07620 0.00007 0.00044 -0.00025 0.00020 2.07640 A56 2.10074 0.00001 0.00090 0.00139 0.00226 2.10299 A57 2.10623 -0.00008 -0.00135 -0.00121 -0.00260 2.10363 A58 2.20586 -0.00184 -0.00319 -0.01225 -0.01550 2.19036 A59 2.18217 0.00192 0.00273 0.01534 0.01800 2.20017 A60 1.89515 -0.00008 0.00041 -0.00299 -0.00260 1.89255 A61 2.25636 -0.00020 -0.00002 0.00171 0.00160 2.25797 A62 1.89601 0.00019 -0.00006 0.00018 0.00009 1.89610 A63 2.13073 0.00001 0.00010 -0.00218 -0.00217 2.12856 A64 2.05013 0.00004 0.00006 0.00219 0.00226 2.05239 A65 2.12102 0.00005 0.00027 -0.00514 -0.00488 2.11614 A66 2.11204 -0.00009 -0.00033 0.00294 0.00261 2.11465 A67 2.11818 -0.00001 -0.00003 -0.00128 -0.00132 2.11686 A68 2.07995 -0.00006 -0.00028 0.00046 0.00018 2.08013 A69 2.08506 0.00007 0.00031 0.00082 0.00114 2.08620 A70 2.10764 -0.00004 -0.00008 -0.00004 -0.00014 2.10751 A71 2.08496 0.00004 0.00020 -0.00071 -0.00050 2.08446 A72 2.09058 0.00000 -0.00012 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0.00014 0.02248 -0.07237 -0.04999 0.03524 D167 -0.05347 0.00029 0.01601 0.01046 0.02652 -0.02695 D168 3.10970 0.00020 0.01202 0.00982 0.02201 3.13171 D169 3.13305 -0.00041 -0.01371 -0.02707 -0.04049 3.09256 D170 -0.00348 -0.00030 -0.00895 -0.02302 -0.03189 -0.03536 D171 0.02996 0.00013 -0.00021 -0.00453 -0.00456 0.02539 D172 -3.10657 0.00023 0.00454 -0.00047 0.00404 -3.10253 D173 3.13956 0.00033 0.01125 0.02256 0.03392 -3.10970 D174 -0.03640 0.00043 0.01459 0.01032 0.02500 -0.01140 D175 -0.03332 -0.00013 0.00019 0.00376 0.00368 -0.02964 D176 3.07390 -0.00003 0.00354 -0.00848 -0.00524 3.06867 D177 -0.00726 -0.00001 0.00043 0.00224 0.00265 -0.00462 D178 3.13803 0.00001 0.00253 -0.00075 0.00173 3.13976 D179 3.12931 -0.00012 -0.00425 -0.00187 -0.00608 3.12322 D180 -0.00859 -0.00009 -0.00215 -0.00486 -0.00700 -0.01559 D181 -0.01227 -0.00009 -0.00062 0.00123 0.00049 -0.01177 D182 -3.14067 -0.00006 -0.00173 -0.00536 -0.00711 3.13541 D183 3.12562 -0.00011 -0.00273 0.00421 0.00140 3.12702 D184 -0.00278 -0.00009 -0.00385 -0.00238 -0.00620 -0.00898 D185 0.00913 0.00009 0.00059 -0.00207 -0.00145 0.00767 D186 -3.11651 -0.00004 -0.00335 -0.00084 -0.00403 -3.12053 D187 3.13750 0.00006 0.00171 0.00452 0.00616 -3.13952 D188 0.01187 -0.00007 -0.00223 0.00575 0.00359 0.01545 D189 0.01303 0.00000 -0.00040 -0.00057 -0.00079 0.01224 D190 -3.08341 -0.00014 -0.00480 0.01598 0.01151 -3.07191 D191 3.13864 0.00014 0.00354 -0.00170 0.00189 3.14053 D192 0.04220 -0.00001 -0.00085 0.01485 0.01418 0.05639 D193 0.00354 -0.00025 -0.00470 -0.00388 -0.00863 -0.00509 D194 -3.13176 -0.00017 -0.00433 0.00533 0.00106 -3.13070 D195 3.10403 -0.00012 -0.00070 -0.01906 -0.01996 3.08407 D196 -0.03127 -0.00003 -0.00033 -0.00985 -0.01027 -0.04154 D197 0.03063 -0.00004 -0.00691 -0.00428 -0.01107 0.01956 D198 -3.13052 0.00004 -0.00329 -0.00385 -0.00710 -3.13762 D199 -3.11623 -0.00011 -0.00722 -0.01198 -0.01914 -3.13537 D200 0.00580 -0.00003 -0.00360 -0.01155 -0.01517 -0.00937 D201 3.12621 -0.00003 0.00128 -0.00731 -0.00617 3.12004 D202 -0.00976 -0.00010 -0.00200 -0.01313 -0.01521 -0.02498 D203 -0.00847 0.00006 0.00169 0.00281 0.00446 -0.00401 D204 3.13874 0.00000 -0.00159 -0.00302 -0.00458 3.13416 D205 3.11833 0.00010 0.00789 0.01198 0.01978 3.13811 D206 -0.01759 -0.00004 0.00399 0.03045 0.03440 0.01681 D207 0.00074 0.00001 0.00344 0.01144 0.01489 0.01564 D208 -3.13518 -0.00013 -0.00045 0.02992 0.02951 -3.10567 D209 -0.00456 -0.00002 -0.00149 -0.00292 -0.00437 -0.00893 D210 3.13851 -0.00005 -0.00368 -0.00041 -0.00406 3.13445 D211 3.13142 0.00013 0.00237 -0.02120 -0.01884 3.11258 D212 -0.00870 0.00009 0.00017 -0.01870 -0.01853 -0.02722 D213 0.00183 0.00005 -0.00032 -0.00557 -0.00585 -0.00402 D214 -3.13940 -0.00001 -0.00060 -0.00195 -0.00255 3.14123 D215 -3.14125 0.00008 0.00189 -0.00809 -0.00617 3.13577 D216 0.00071 0.00002 0.00160 -0.00447 -0.00287 -0.00216 D217 0.00480 -0.00007 0.00021 0.00554 0.00572 0.01053 D218 3.14077 -0.00001 0.00350 0.01135 0.01480 -3.12762 D219 -3.13715 -0.00001 0.00050 0.00191 0.00240 -3.13475 D220 -0.00118 0.00005 0.00378 0.00771 0.01148 0.01029 D221 0.03510 -0.00025 -0.00029 0.02118 0.02093 0.05603 D222 3.13471 -0.00014 -0.00593 0.02285 0.01698 -3.13150 D223 -3.08647 -0.00054 0.00382 0.01127 0.01506 -3.07141 D224 0.01314 -0.00042 -0.00183 0.01293 0.01112 0.02425 D225 -3.13536 0.00004 0.00516 -0.02239 -0.01720 3.13062 D226 0.03643 -0.00010 0.00732 -0.00255 0.00488 0.04131 D227 -0.01440 0.00039 0.00098 -0.01215 -0.01110 -0.02550 D228 -3.12579 0.00025 0.00314 0.00770 0.01097 -3.11482 D229 3.12001 -0.00007 -0.00681 0.00795 0.00118 3.12119 D230 -0.02005 -0.00009 -0.00852 0.03957 0.03100 0.01095 D231 0.02505 -0.00021 -0.00056 0.00614 0.00558 0.03063 D232 -3.11501 -0.00022 -0.00227 0.03776 0.03541 -3.07960 D233 -3.13170 0.00020 0.00887 -0.00810 0.00077 -3.13093 D234 -0.00684 0.00029 0.00194 -0.00864 -0.00673 -0.01357 D235 -0.02806 0.00031 0.00376 -0.00676 -0.00299 -0.03105 D236 3.09679 0.00039 -0.00318 -0.00730 -0.01048 3.08631 D237 -0.00524 -0.00004 -0.00223 0.00060 -0.00162 -0.00687 D238 3.13439 0.00008 -0.00035 0.01048 0.01015 -3.13864 D239 3.13484 -0.00002 -0.00054 -0.03063 -0.03124 3.10360 D240 -0.00872 0.00010 0.00134 -0.02075 -0.01946 -0.02818 D241 -0.01177 0.00019 0.00184 -0.00677 -0.00493 -0.01670 D242 3.13628 0.00009 0.00468 0.00235 0.00704 -3.13987 D243 3.13180 0.00006 -0.00004 -0.01670 -0.01676 3.11504 D244 -0.00335 -0.00003 0.00279 -0.00757 -0.00479 -0.00813 D245 0.00894 -0.00008 0.00139 0.00611 0.00752 0.01646 D246 -3.12278 -0.00022 -0.00152 -0.00259 -0.00408 -3.12685 D247 -3.13912 0.00001 -0.00146 -0.00305 -0.00452 3.13955 D248 0.01234 -0.00013 -0.00437 -0.01175 -0.01611 -0.00377 D249 0.01041 -0.00015 -0.00409 0.00046 -0.00364 0.00677 D250 -3.10922 -0.00027 0.00502 0.00119 0.00622 -3.10300 D251 -3.14102 -0.00002 -0.00119 0.00910 0.00792 -3.13310 D252 0.02253 -0.00013 0.00791 0.00983 0.01778 0.04031 D253 -0.00196 -0.00005 -0.00132 0.00115 -0.00015 -0.00211 D254 3.13998 -0.00024 -0.00962 -0.01167 -0.02119 3.11880 D255 3.11967 0.00005 -0.00960 0.00049 -0.00911 3.11056 D256 -0.02157 -0.00014 -0.01790 -0.01232 -0.03015 -0.05172 D257 0.01007 -0.00021 0.00022 0.00672 0.00686 0.01693 D258 3.12437 -0.00008 -0.00172 -0.01093 -0.01258 3.11179 D259 -3.13182 -0.00005 0.00718 0.01747 0.02462 -3.10719 D260 -0.01753 0.00008 0.00525 -0.00017 0.00518 -0.01234 D261 -3.13610 0.00015 0.00449 0.00931 0.01368 -3.12243 D262 0.00150 0.00015 0.00792 0.01734 0.02520 0.02671 D263 0.00588 -0.00006 -0.00464 -0.00479 -0.00950 -0.00362 D264 -3.13970 -0.00006 -0.00121 0.00324 0.00203 -3.13767 D265 3.12393 0.00014 -0.00434 -0.01652 -0.02100 3.10293 D266 -0.00720 -0.00002 -0.00649 -0.00772 -0.01428 -0.02148 D267 0.01585 -0.00001 -0.00196 0.00549 0.00347 0.01933 D268 -3.11528 -0.00018 -0.00410 0.01429 0.01020 -3.10508 D269 -0.00305 -0.00007 -0.00184 -0.00598 -0.00783 -0.01088 D270 3.14073 -0.00008 -0.00113 -0.00098 -0.00210 3.13863 D271 3.12818 0.00010 0.00028 -0.01462 -0.01438 3.11380 D272 -0.01122 0.00009 0.00099 -0.00962 -0.00864 -0.01987 D273 -0.00822 0.00008 0.00236 0.00106 0.00346 -0.00476 D274 3.13909 0.00004 0.00287 0.00178 0.00466 -3.13944 D275 3.13118 0.00009 0.00165 -0.00396 -0.00229 3.12888 D276 -0.00471 0.00005 0.00216 -0.00324 -0.00109 -0.00580 D277 0.00664 -0.00002 0.00095 0.00440 0.00534 0.01198 D278 -3.13095 -0.00002 -0.00249 -0.00367 -0.00620 -3.13715 D279 -3.14069 0.00003 0.00044 0.00367 0.00413 -3.13655 D280 0.00491 0.00003 -0.00300 -0.00440 -0.00741 -0.00250 Item Value Threshold Converged? Maximum Force 0.002622 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.478728 0.001800 NO RMS Displacement 0.126218 0.001200 NO Predicted change in Energy=-6.880180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667049 0.001285 -0.002156 2 6 0 -0.043402 1.208533 -0.201365 3 6 0 -1.449026 1.204912 -0.217459 4 6 0 -2.176877 0.032018 0.018674 5 6 0 -1.467209 -1.149508 0.254140 6 6 0 -0.063997 -1.181192 0.224847 7 7 0 0.566181 -2.412882 0.489782 8 6 0 0.511531 -3.565439 -0.309858 9 6 0 -0.104212 -3.756468 -1.540988 10 6 0 -0.008450 -5.016579 -2.117711 11 6 0 0.683447 -6.058583 -1.484043 12 6 0 1.298051 -5.857794 -0.255059 13 6 0 1.210315 -4.600363 0.346630 14 6 0 1.680008 -4.064994 1.608545 15 6 0 1.254771 -2.722018 1.667204 16 6 0 1.463210 -1.921238 2.785288 17 6 0 2.132910 -2.488413 3.861606 18 6 0 2.578787 -3.818268 3.819557 19 6 0 2.355796 -4.611417 2.701125 20 1 0 2.684828 -5.643316 2.683870 21 1 0 3.102246 -4.231294 4.673041 22 1 0 2.316101 -1.892637 4.747353 23 1 0 1.117631 -0.891461 2.799601 24 1 0 1.835784 -6.660560 0.234248 25 1 0 0.737764 -7.028817 -1.962493 26 1 0 -0.477099 -5.191272 -3.078688 27 1 0 -0.609301 -2.943317 -2.048742 28 6 0 -2.164151 -2.348111 0.608873 29 7 0 -2.719516 -3.309149 0.899393 30 7 0 -3.583287 0.040878 0.012575 31 6 0 -4.400018 0.572938 1.024020 32 6 0 -4.040144 1.137120 2.242637 33 6 0 -5.062462 1.571147 3.077978 34 6 0 -6.408677 1.437439 2.710976 35 6 0 -6.759962 0.859204 1.498300 36 6 0 -5.749636 0.414364 0.643933 37 6 0 -5.754770 -0.239620 -0.648550 38 6 0 -4.408391 -0.458869 -1.007349 39 6 0 -4.056034 -1.051576 -2.214952 40 6 0 -5.084031 -1.444300 -3.063496 41 6 0 -6.428056 -1.243171 -2.720839 42 6 0 -6.771234 -0.642055 -1.516862 43 1 0 -7.810418 -0.478949 -1.258181 44 1 0 -7.205250 -1.561031 -3.405016 45 1 0 -4.838997 -1.912550 -4.008942 46 1 0 -3.018757 -1.211391 -2.481656 47 1 0 -7.801423 0.747079 1.221907 48 1 0 -7.181205 1.787393 3.384587 49 1 0 -4.811096 2.017915 4.032020 50 1 0 -3.001358 1.238374 2.529542 51 6 0 -2.139632 2.390741 -0.623913 52 7 0 -2.690004 3.319876 -1.011731 53 7 0 0.611984 2.419717 -0.472587 54 6 0 1.304729 2.747450 -1.641321 55 6 0 1.460904 1.991102 -2.794208 56 6 0 2.152867 2.571406 -3.850202 57 6 0 2.667588 3.872984 -3.754545 58 6 0 2.486954 4.627239 -2.600356 59 6 0 1.790839 4.065481 -1.529044 60 6 0 1.359694 4.565963 -0.237115 61 6 0 0.623480 3.536933 0.382419 62 6 0 0.056628 3.687925 1.642702 63 6 0 0.224914 4.912699 2.276722 64 6 0 0.947354 5.953385 1.675209 65 6 0 1.523019 5.786154 0.421884 66 1 0 2.092313 6.583594 -0.039488 67 1 0 1.057715 6.894889 2.199189 68 1 0 -0.211909 5.060640 3.256863 69 1 0 -0.480787 2.880930 2.127584 70 1 0 2.867333 5.639260 -2.533116 71 1 0 3.207335 4.294833 -4.593290 72 1 0 2.292240 2.004695 -4.762621 73 1 0 1.045420 0.990958 -2.867298 74 7 0 2.082202 -0.025817 -0.024771 75 6 0 2.855531 -0.695689 -0.984827 76 6 0 2.446231 -1.399029 -2.113096 77 6 0 3.429158 -1.954434 -2.921686 78 6 0 4.790167 -1.806776 -2.619711 79 6 0 5.192253 -1.079839 -1.507666 80 6 0 4.219341 -0.513607 -0.681752 81 6 0 4.283802 0.315819 0.501055 82 6 0 2.954086 0.612831 0.876133 83 6 0 2.676083 1.371143 2.007050 84 6 0 3.746955 1.851514 2.749807 85 6 0 5.071620 1.573953 2.385170 86 6 0 5.346922 0.800684 1.266041 87 1 0 6.370277 0.582578 0.986303 88 1 0 5.883462 1.962436 2.987654 89 1 0 3.550837 2.447082 3.633433 90 1 0 1.661644 1.575308 2.320141 91 1 0 6.244681 -0.955680 -1.284003 92 1 0 5.532146 -2.251003 -3.271815 93 1 0 3.134829 -2.504454 -3.807575 94 1 0 1.400368 -1.488674 -2.373385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533958 0.0439435 0.0332909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8744.9024601562 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8744.8844705990 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.25D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.36D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999877 0.013388 0.001084 -0.008073 Ang= 1.80 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 158471472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2410 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-14 for 6004 5940. Error on total polarization charges = 0.09907 SCF Done: E(RB3LYP) = -2482.49562212 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.29 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630126 0.003731977 -0.002047852 2 6 -0.001234110 -0.005965960 0.002794489 3 6 0.001247440 -0.002009744 0.001183810 4 6 -0.001685851 -0.000020196 -0.000056796 5 6 0.001873832 -0.000539370 -0.000652598 6 6 -0.000407710 -0.000418903 0.000737101 7 7 -0.002196943 0.002785846 0.002433686 8 6 0.000478841 -0.000175779 -0.001516449 9 6 -0.002303655 0.001246811 0.001716754 10 6 0.000125859 -0.000000333 0.000242748 11 6 -0.000018128 -0.000008981 0.000070210 12 6 0.000221537 0.000964218 0.000145378 13 6 -0.000033762 -0.001294342 -0.000980227 14 6 0.000995215 -0.000457101 -0.000050719 15 6 -0.000795301 0.001063050 -0.001773332 16 6 0.000623514 0.001590913 0.001938640 17 6 -0.000857638 -0.000599341 0.000209332 18 6 -0.000438056 0.000453221 0.000246676 19 6 0.000248651 -0.000027349 -0.000402290 20 1 -0.000366666 -0.000263936 0.000025634 21 1 0.000077080 -0.000089490 -0.000392522 22 1 0.000031478 0.000219372 -0.000298725 23 1 -0.001204034 -0.003522703 -0.002933810 24 1 -0.000010865 -0.000659203 0.000060088 25 1 -0.000136348 -0.000224878 0.000016189 26 1 0.000017591 -0.000373012 0.000198016 27 1 0.000874359 -0.001743506 -0.000312211 28 6 -0.001527504 0.010020528 0.003059737 29 7 0.005081281 -0.007672298 -0.003001551 30 7 0.002626430 0.000422100 -0.001252899 31 6 0.000043785 -0.001253932 0.000743684 32 6 -0.001168439 0.000646468 0.000501565 33 6 0.000232500 -0.000251630 0.000240393 34 6 0.000036382 0.000222005 0.000001751 35 6 -0.000279943 -0.000307997 -0.000538896 36 6 0.000712073 -0.000250489 0.001037881 37 6 0.000870927 0.000519679 -0.001260173 38 6 -0.000919058 0.000656138 0.000381173 39 6 -0.001187277 -0.000638754 -0.000364997 40 6 0.000128244 0.000250684 -0.000055156 41 6 0.000262198 -0.000209668 -0.000250431 42 6 -0.000476697 0.000364171 0.000628239 43 1 0.000353028 -0.000140584 -0.000104359 44 1 0.000214645 0.000004494 0.000116436 45 1 -0.000146666 -0.000191799 0.000265014 46 1 0.000164926 0.000304930 0.000512090 47 1 0.000303028 0.000034275 0.000050207 48 1 0.000250225 0.000020614 -0.000152305 49 1 -0.000097994 0.000206296 -0.000327672 50 1 -0.000073158 0.000094257 -0.000551791 51 6 -0.004240114 -0.009018823 -0.002769007 52 7 0.005165634 0.008097435 0.001941659 53 7 -0.001505873 0.002269588 -0.007043562 54 6 0.000892680 -0.001422371 0.000281222 55 6 0.000606218 -0.001663316 0.001530006 56 6 -0.000447039 0.000252306 -0.000265370 57 6 -0.000190728 -0.000169518 -0.001017470 58 6 0.000050524 -0.000591854 0.000598598 59 6 0.000660719 0.001283371 -0.001190609 60 6 -0.001034162 0.001838213 0.002300306 61 6 -0.000071512 -0.001819558 0.002211790 62 6 -0.000311931 0.000066557 -0.000973845 63 6 -0.000014950 0.000452963 0.000212641 64 6 -0.000132428 -0.000127139 0.000034464 65 6 0.000353330 -0.000952880 -0.000712807 66 1 0.000116704 0.000785637 -0.000098106 67 1 -0.000237590 0.000265175 0.000015158 68 1 -0.000122979 0.000330524 -0.000346104 69 1 0.000352204 0.001330125 0.000946201 70 1 -0.000351139 0.000309700 0.000579501 71 1 0.000016671 0.000262137 0.000330593 72 1 -0.000272636 0.000218478 0.000515173 73 1 -0.001554443 0.002208958 0.000704302 74 7 0.004925184 0.002632778 0.000631325 75 6 0.000067771 -0.000916254 0.000813769 76 6 0.000509129 0.001227914 0.000284145 77 6 -0.000422691 0.000058410 0.000141717 78 6 0.000217472 0.000313405 0.000304508 79 6 0.000127328 -0.001091060 0.000210219 80 6 -0.001305786 0.000699690 -0.000290953 81 6 -0.000486858 -0.000372259 -0.000079854 82 6 -0.001700823 -0.002433182 0.000503473 83 6 0.002003247 -0.000402919 -0.001055628 84 6 -0.001301148 -0.000235935 -0.000105020 85 6 0.000588858 0.000130285 -0.000160228 86 6 0.000886934 0.001196891 0.000379612 87 1 -0.000348272 -0.000574368 0.000133728 88 1 -0.000334184 0.000075433 -0.000087330 89 1 0.000225927 0.000091774 -0.000030112 90 1 -0.000128846 -0.000264763 0.000609184 91 1 -0.000433746 0.000554725 -0.000124017 92 1 -0.000286593 -0.000233778 0.000001568 93 1 -0.000004404 -0.000206016 0.000042303 94 1 -0.000424796 -0.000967250 -0.000186301 ------------------------------------------------------------------- Cartesian Forces: Max 0.010020528 RMS 0.001634309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703275 RMS 0.001192762 Search for a local minimum. Step number 69 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 DE= 1.79D-03 DEPred=-6.88D-04 R=-2.60D+00 Trust test=-2.60D+00 RLast= 3.76D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 ITU= -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 ITU= -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00084 0.00447 0.00564 0.00930 Eigenvalues --- 0.01071 0.01167 0.01437 0.01486 0.01527 Eigenvalues --- 0.01607 0.01637 0.01658 0.01752 0.01768 Eigenvalues --- 0.01771 0.01779 0.01820 0.01844 0.01849 Eigenvalues --- 0.01874 0.01896 0.01902 0.01917 0.01920 Eigenvalues --- 0.01934 0.01939 0.01954 0.01970 0.01972 Eigenvalues --- 0.01984 0.01998 0.02026 0.02048 0.02053 Eigenvalues --- 0.02095 0.02109 0.02120 0.02122 0.02123 Eigenvalues --- 0.02125 0.02126 0.02131 0.02138 0.02143 Eigenvalues --- 0.02147 0.02151 0.02153 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02166 0.02168 0.02173 Eigenvalues --- 0.02176 0.02182 0.02187 0.02192 0.02194 Eigenvalues --- 0.02194 0.02196 0.02197 0.02198 0.02200 Eigenvalues --- 0.02201 0.02206 0.02208 0.02208 0.02209 Eigenvalues --- 0.02213 0.02215 0.02220 0.02229 0.02237 Eigenvalues --- 0.02278 0.02338 0.02434 0.02602 0.02653 Eigenvalues --- 0.02951 0.03646 0.04992 0.05037 0.05400 Eigenvalues --- 0.05922 0.06861 0.09721 0.12967 0.13564 Eigenvalues --- 0.14675 0.15560 0.15642 0.15829 0.15918 Eigenvalues --- 0.15944 0.15952 0.15988 0.15994 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16010 0.16015 0.16028 0.16067 0.16103 Eigenvalues --- 0.16316 0.19733 0.20191 0.20516 0.21512 Eigenvalues --- 0.21764 0.21966 0.21971 0.22000 0.22001 Eigenvalues --- 0.22016 0.22058 0.22098 0.22319 0.22542 Eigenvalues --- 0.22598 0.22605 0.22638 0.22714 0.22781 Eigenvalues --- 0.23042 0.23325 0.23791 0.23971 0.24336 Eigenvalues --- 0.24460 0.24499 0.24522 0.24572 0.24698 Eigenvalues --- 0.24795 0.24826 0.24917 0.24951 0.24974 Eigenvalues --- 0.24989 0.25052 0.25308 0.25423 0.26097 Eigenvalues --- 0.26362 0.27633 0.28608 0.31489 0.34224 Eigenvalues --- 0.34868 0.35317 0.35550 0.35564 0.35568 Eigenvalues --- 0.35571 0.35572 0.35575 0.35581 0.35582 Eigenvalues --- 0.35582 0.35583 0.35583 0.35584 0.35588 Eigenvalues --- 0.35589 0.35591 0.35597 0.35598 0.35604 Eigenvalues --- 0.35605 0.35609 0.35610 0.35610 0.35610 Eigenvalues --- 0.35618 0.35694 0.35698 0.35780 0.35831 Eigenvalues --- 0.35874 0.35938 0.36031 0.36185 0.36192 Eigenvalues --- 0.36381 0.36639 0.36790 0.37244 0.38045 Eigenvalues --- 0.39229 0.40067 0.40377 0.40622 0.40735 Eigenvalues --- 0.40893 0.40997 0.41150 0.41546 0.41864 Eigenvalues --- 0.42011 0.42379 0.42597 0.42710 0.42764 Eigenvalues --- 0.42820 0.42876 0.42896 0.42951 0.43047 Eigenvalues --- 0.43056 0.43515 0.43675 0.43785 0.43835 Eigenvalues --- 0.43946 0.44097 0.44467 0.44509 0.44603 Eigenvalues --- 0.44620 0.44659 0.44693 0.44931 0.45111 Eigenvalues --- 0.45582 0.45683 0.46026 0.46155 0.46201 Eigenvalues --- 0.46299 0.46311 0.46332 0.46352 0.46521 Eigenvalues --- 0.46780 0.46951 0.46991 0.47006 0.47032 Eigenvalues --- 0.47064 0.47087 0.47188 0.47248 0.47390 Eigenvalues --- 0.47421 0.47431 0.47461 0.47632 0.47657 Eigenvalues --- 0.48108 0.49397 0.55920 0.62745 1.24941 Eigenvalues --- 1.34651 RFO step: Lambda=-5.61888980D-05 EMin= 8.54606373D-06 Quartic linear search produced a step of -0.99740. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.08330389 RMS(Int)= 0.00068341 Iteration 2 RMS(Cart)= 0.00209868 RMS(Int)= 0.00007119 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00007119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67373 -0.00248 -0.00661 -0.00702 -0.01364 2.66009 R2 2.66190 0.00181 0.00596 -0.00776 -0.00179 2.66011 R3 2.67508 -0.00236 -0.00406 0.00126 -0.00280 2.67229 R4 2.65643 0.00188 0.00484 -0.00344 0.00139 2.65782 R5 2.65240 0.00567 0.01326 0.00423 0.01749 2.66989 R6 2.64643 -0.00193 -0.00610 0.00426 -0.00183 2.64460 R7 2.70458 -0.00052 -0.00179 0.00126 -0.00053 2.70404 R8 2.64229 -0.00120 -0.00189 0.00300 0.00113 2.64342 R9 2.65781 0.00183 0.00882 -0.00428 0.00454 2.66235 R10 2.65294 0.00591 0.00763 -0.00014 0.00750 2.66044 R11 2.70450 -0.00032 -0.00180 0.00174 -0.00005 2.70444 R12 2.66202 0.00337 0.00310 0.00569 0.00879 2.67081 R13 2.65289 0.00233 0.00678 -0.00081 0.00591 2.65881 R14 2.64295 0.00563 0.01242 -0.00011 0.01229 2.65523 R15 2.62618 0.00177 0.00352 -0.00114 0.00236 2.62854 R16 2.66602 0.00070 0.00121 -0.00084 0.00034 2.66636 R17 2.62506 0.00048 0.00148 -0.00085 0.00063 2.62569 R18 2.04767 -0.00103 -0.00238 -0.00140 -0.00378 2.04389 R19 2.64968 -0.00058 -0.00118 -0.00063 -0.00179 2.64790 R20 2.04722 0.00024 0.00064 -0.00065 -0.00001 2.04721 R21 2.62424 -0.00052 -0.00080 -0.00083 -0.00161 2.62263 R22 2.04686 0.00022 0.00059 -0.00065 -0.00007 2.04679 R23 2.63944 0.00008 -0.00085 -0.00007 -0.00091 2.63853 R24 2.04668 0.00047 0.00142 -0.00084 0.00058 2.04726 R25 2.73825 -0.00139 -0.00414 -0.00133 -0.00542 2.73283 R26 2.66435 0.00180 0.00295 0.00037 0.00335 2.66770 R27 2.63818 0.00059 0.00023 -0.00070 -0.00048 2.63770 R28 2.62856 0.00116 -0.00199 0.00102 -0.00097 2.62759 R29 2.62437 0.00062 0.00252 0.00005 0.00258 2.62695 R30 2.05283 -0.00366 -0.00964 -0.00196 -0.01159 2.04123 R31 2.65174 -0.00135 -0.00336 -0.00152 -0.00488 2.64687 R32 2.04672 0.00036 0.00108 -0.00048 0.00060 2.04732 R33 2.62509 -0.00101 -0.00090 -0.00047 -0.00137 2.62371 R34 2.04670 0.00031 0.00083 -0.00077 0.00005 2.04675 R35 2.04700 0.00037 0.00107 -0.00085 0.00022 2.04722 R36 2.16819 0.00963 0.00805 -0.00400 0.00405 2.17224 R37 2.65448 -0.00082 -0.00618 0.00301 -0.00318 2.65130 R38 2.65289 -0.00045 -0.00442 0.00199 -0.00244 2.65045 R39 2.62722 0.00067 0.00150 -0.00120 0.00030 2.62752 R40 2.66651 0.00066 0.00309 -0.00208 0.00100 2.66751 R41 2.62618 0.00039 0.00104 -0.00053 0.00051 2.62669 R42 2.04549 0.00023 0.00057 -0.00064 -0.00007 2.04542 R43 2.64890 0.00024 0.00053 -0.00049 0.00005 2.64895 R44 2.04665 0.00039 0.00125 -0.00088 0.00038 2.04703 R45 2.62416 0.00015 0.00026 -0.00052 -0.00025 2.62391 R46 2.04669 0.00028 0.00078 -0.00069 0.00009 2.04677 R47 2.63790 0.00035 0.00105 -0.00075 0.00030 2.63820 R48 2.04720 0.00030 0.00096 -0.00077 0.00019 2.04739 R49 2.73732 -0.00039 -0.00132 0.00021 -0.00110 2.73622 R50 2.66548 0.00103 0.00398 -0.00279 0.00119 2.66667 R51 2.63826 0.00023 0.00076 -0.00056 0.00020 2.63846 R52 2.62785 0.00054 0.00101 -0.00149 -0.00048 2.62737 R53 2.62600 0.00037 0.00118 -0.00062 0.00056 2.62656 R54 2.04634 -0.00007 -0.00024 -0.00099 -0.00123 2.04511 R55 2.64850 0.00043 0.00098 -0.00066 0.00032 2.64882 R56 2.04682 0.00035 0.00110 -0.00079 0.00030 2.04712 R57 2.62439 0.00002 0.00004 -0.00027 -0.00022 2.62417 R58 2.04681 0.00023 0.00065 -0.00065 -0.00000 2.04681 R59 2.04704 0.00034 0.00113 -0.00081 0.00031 2.04735 R60 2.16833 0.00970 0.00789 -0.00399 0.00390 2.17224 R61 2.64105 0.00425 0.01453 -0.00335 0.01108 2.65213 R62 2.65864 0.00106 0.00119 -0.00327 -0.00215 2.65649 R63 2.62230 0.00267 0.00445 0.00067 0.00509 2.62739 R64 2.66318 0.00186 0.00467 -0.00098 0.00367 2.66685 R65 2.62576 0.00058 0.00109 -0.00001 0.00109 2.62685 R66 2.05125 -0.00256 -0.00850 0.00061 -0.00789 2.04336 R67 2.65114 -0.00105 -0.00296 -0.00069 -0.00361 2.64753 R68 2.04675 0.00036 0.00105 -0.00064 0.00042 2.04717 R69 2.62779 -0.00152 -0.00376 0.00050 -0.00323 2.62457 R70 2.04647 0.00035 0.00105 -0.00075 0.00031 2.04678 R71 2.63741 0.00067 0.00098 -0.00065 0.00033 2.63774 R72 2.04702 0.00036 0.00109 -0.00097 0.00011 2.04713 R73 2.74202 -0.00225 -0.00809 0.00051 -0.00747 2.73455 R74 2.66226 0.00213 0.00464 0.00104 0.00571 2.66797 R75 2.63874 0.00032 -0.00015 -0.00004 -0.00020 2.63854 R76 2.62695 0.00107 0.00276 -0.00140 0.00134 2.62829 R77 2.62554 0.00077 0.00117 -0.00098 0.00020 2.62574 R78 2.04856 -0.00125 -0.00310 -0.00130 -0.00441 2.04415 R79 2.65018 -0.00073 -0.00182 -0.00012 -0.00193 2.64825 R80 2.04700 0.00030 0.00084 -0.00056 0.00028 2.04728 R81 2.62541 -0.00094 -0.00192 -0.00039 -0.00231 2.62310 R82 2.04681 0.00024 0.00063 -0.00060 0.00002 2.04684 R83 2.04656 0.00049 0.00155 -0.00088 0.00067 2.04723 R84 2.65133 0.00249 0.00708 -0.00083 0.00627 2.65760 R85 2.65887 -0.00085 -0.00147 0.00025 -0.00122 2.65765 R86 2.62883 0.00035 -0.00003 -0.00156 -0.00158 2.62724 R87 2.66243 0.00172 0.00497 -0.00067 0.00433 2.66675 R88 2.62423 0.00077 0.00210 -0.00109 0.00100 2.62523 R89 2.04372 -0.00036 -0.00085 -0.00135 -0.00220 2.04151 R90 2.64922 0.00002 -0.00092 -0.00059 -0.00152 2.64769 R91 2.04750 0.00014 0.00043 -0.00037 0.00006 2.04756 R92 2.62308 -0.00010 -0.00004 -0.00071 -0.00075 2.62234 R93 2.04676 0.00029 0.00082 -0.00067 0.00015 2.04691 R94 2.63839 0.00037 0.00032 -0.00015 0.00017 2.63857 R95 2.04671 0.00052 0.00155 -0.00119 0.00036 2.04707 R96 2.73269 -0.00027 -0.00084 -0.00126 -0.00211 2.73058 R97 2.67050 -0.00036 -0.00268 -0.00096 -0.00365 2.66685 R98 2.63921 -0.00030 -0.00041 0.00001 -0.00039 2.63882 R99 2.62617 0.00030 0.00201 -0.00185 0.00015 2.62633 R100 2.62475 0.00069 0.00161 -0.00065 0.00096 2.62571 R101 2.04300 -0.00034 -0.00045 -0.00026 -0.00071 2.04229 R102 2.64881 -0.00022 -0.00047 -0.00025 -0.00072 2.64809 R103 2.04751 0.00012 0.00045 -0.00036 0.00009 2.04760 R104 2.62270 0.00030 0.00050 -0.00059 -0.00009 2.62260 R105 2.04666 0.00032 0.00092 -0.00072 0.00020 2.04686 R106 2.04674 0.00047 0.00147 -0.00108 0.00038 2.04712 A1 2.06959 0.00185 0.01024 -0.00170 0.00848 2.07807 A2 2.11304 -0.00173 -0.01016 -0.00059 -0.01071 2.10233 A3 2.10055 -0.00011 -0.00008 0.00228 0.00223 2.10278 A4 2.09614 -0.00096 -0.00605 0.00425 -0.00176 2.09438 A5 2.12826 -0.00070 -0.00238 -0.01116 -0.01337 2.11489 A6 2.05659 0.00167 0.01020 0.00610 0.01648 2.07307 A7 2.11756 0.00094 -0.00103 0.00181 0.00078 2.11834 A8 2.07558 0.00170 0.01787 -0.00831 0.00964 2.08522 A9 2.08407 -0.00250 -0.01249 0.00609 -0.00628 2.07778 A10 2.06272 0.00108 0.00917 -0.00951 -0.00037 2.06235 A11 2.11030 -0.00051 -0.00439 0.00483 0.00047 2.11077 A12 2.11015 -0.00057 -0.00478 0.00465 -0.00010 2.11005 A13 2.12100 -0.00087 -0.00526 0.00438 -0.00091 2.12009 A14 2.09703 -0.00599 -0.02518 0.00218 -0.02299 2.07404 A15 2.06351 0.00682 0.03046 -0.00648 0.02399 2.08750 A16 2.09804 -0.00205 -0.00697 0.00053 -0.00646 2.09158 A17 2.13191 -0.00355 -0.00857 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0.01029 -0.00013 -0.00857 -0.00162 -0.01018 0.00011 D221 0.05603 -0.00013 -0.01700 -0.00039 -0.01732 0.03871 D222 -3.13150 -0.00042 -0.01314 0.00912 -0.00389 -3.13538 D223 -3.07141 -0.00032 -0.02766 -0.00716 -0.03491 -3.10632 D224 0.02425 -0.00061 -0.02380 0.00235 -0.02147 0.00278 D225 3.13062 0.00037 0.01237 -0.00628 0.00623 3.13686 D226 0.04131 0.00025 -0.00215 -0.00876 -0.01080 0.03051 D227 -0.02550 0.00060 0.02338 0.00082 0.02419 -0.00131 D228 -3.11482 0.00048 0.00887 -0.00166 0.00715 -3.10767 D229 3.12119 -0.00030 -0.00413 0.01142 0.00733 3.12852 D230 0.01095 -0.00069 -0.02752 0.01857 -0.00889 0.00206 D231 0.03063 -0.00000 -0.00849 0.00076 -0.00772 0.02291 D232 -3.07960 -0.00039 -0.03189 0.00791 -0.02395 -3.10355 D233 -3.13093 0.00026 0.00615 -0.00856 -0.00240 -3.13333 D234 -0.01357 0.00035 0.01491 -0.00451 0.01044 -0.00313 D235 -0.03105 0.00006 0.00988 0.00022 0.01008 -0.02097 D236 3.08631 0.00014 0.01864 0.00428 0.02292 3.10923 D237 -0.00687 -0.00011 -0.00097 -0.00069 -0.00165 -0.00852 D238 -3.13864 -0.00020 -0.00761 0.00157 -0.00605 3.13850 D239 3.10360 0.00029 0.02229 -0.00786 0.01449 3.11809 D240 -0.02818 0.00020 0.01565 -0.00560 0.01009 -0.01809 D241 -0.01670 0.00014 0.00908 -0.00042 0.00866 -0.00804 D242 -3.13987 -0.00004 -0.00218 -0.00188 -0.00406 3.13926 D243 3.11504 0.00023 0.01575 -0.00269 0.01307 3.12811 D244 -0.00813 0.00005 0.00449 -0.00415 0.00035 -0.00778 D245 0.01646 -0.00009 -0.00764 0.00139 -0.00626 0.01020 D246 -3.12685 0.00005 -0.00031 -0.00076 -0.00107 -3.12793 D247 3.13955 0.00010 0.00368 0.00284 0.00652 -3.13712 D248 -0.00377 0.00024 0.01101 0.00069 0.01170 0.00794 D249 0.00677 -0.00001 -0.00158 -0.00126 -0.00283 0.00394 D250 -3.10300 -0.00013 -0.01313 -0.00663 -0.01975 -3.12275 D251 -3.13310 -0.00015 -0.00890 0.00089 -0.00800 -3.14110 D252 0.04031 -0.00027 -0.02045 -0.00447 -0.02492 0.01539 D253 -0.00211 0.00003 -0.00050 0.00493 0.00440 0.00229 D254 3.11880 -0.00002 0.00545 0.00466 0.01010 3.12890 D255 3.11056 0.00014 0.01000 0.00983 0.01979 3.13035 D256 -0.05172 0.00009 0.01596 0.00956 0.02549 -0.02623 D257 0.01693 -0.00037 -0.01401 -0.00355 -0.01754 -0.00061 D258 3.11179 -0.00035 -0.00135 -0.00120 -0.00252 3.10927 D259 -3.10719 -0.00033 -0.01909 -0.00327 -0.02238 -3.12958 D260 -0.01234 -0.00032 -0.00643 -0.00092 -0.00735 -0.01970 D261 -3.12243 0.00030 0.00114 -0.00012 0.00100 -3.12143 D262 0.02671 -0.00006 -0.01105 0.00066 -0.01041 0.01630 D263 -0.00362 0.00025 0.00771 -0.00045 0.00728 0.00365 D264 -3.13767 -0.00011 -0.00449 0.00034 -0.00413 3.14138 D265 3.10293 0.00031 0.01694 0.00402 0.02097 3.12390 D266 -0.02148 0.00013 0.00797 0.00716 0.01514 -0.00634 D267 0.01933 0.00016 0.00083 0.00118 0.00201 0.02134 D268 -3.10508 -0.00001 -0.00814 0.00433 -0.00383 -3.10891 D269 -0.01088 0.00006 0.00338 -0.00011 0.00327 -0.00761 D270 3.13863 -0.00007 -0.00132 0.00052 -0.00078 3.13785 D271 3.11380 0.00022 0.01216 -0.00319 0.00897 3.12277 D272 -0.01987 0.00009 0.00747 -0.00255 0.00491 -0.01496 D273 -0.00476 -0.00012 -0.00195 -0.00129 -0.00323 -0.00799 D274 -3.13944 -0.00003 -0.00230 -0.00187 -0.00417 3.13957 D275 3.12888 0.00002 0.00276 -0.00193 0.00083 3.12972 D276 -0.00580 0.00010 0.00241 -0.00251 -0.00010 -0.00591 D277 0.01198 -0.00004 -0.00367 0.00153 -0.00214 0.00984 D278 -3.13715 0.00032 0.00854 0.00074 0.00928 -3.12787 D279 -3.13655 -0.00012 -0.00331 0.00211 -0.00120 -3.13775 D280 -0.00250 0.00023 0.00890 0.00132 0.01022 0.00772 Item Value Threshold Converged? Maximum Force 0.009703 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.316381 0.001800 NO RMS Displacement 0.083029 0.001200 NO Predicted change in Energy=-1.176802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643404 0.003157 0.011195 2 6 0 -0.066128 1.200317 -0.200639 3 6 0 -1.472444 1.190605 -0.217975 4 6 0 -2.195953 0.017500 0.024614 5 6 0 -1.481671 -1.160053 0.269400 6 6 0 -0.074525 -1.186983 0.234088 7 7 0 0.586429 -2.412652 0.475718 8 6 0 0.574774 -3.532929 -0.375422 9 6 0 0.016375 -3.680363 -1.640820 10 6 0 0.152151 -4.912398 -2.268706 11 6 0 0.836293 -5.971374 -1.657235 12 6 0 1.397629 -5.815811 -0.397554 13 6 0 1.265418 -4.589009 0.255897 14 6 0 1.708401 -4.099369 1.542511 15 6 0 1.272053 -2.761251 1.651588 16 6 0 1.476243 -2.020688 2.810578 17 6 0 2.161622 -2.629337 3.855683 18 6 0 2.623155 -3.947949 3.755163 19 6 0 2.394325 -4.690680 2.604654 20 1 0 2.737095 -5.715815 2.532287 21 1 0 3.154257 -4.392459 4.587891 22 1 0 2.331969 -2.072045 4.769001 23 1 0 1.107902 -1.010249 2.911151 24 1 0 1.929873 -6.633294 0.073737 25 1 0 0.928084 -6.917843 -2.175804 26 1 0 -0.279336 -5.052861 -3.252424 27 1 0 -0.506550 -2.868842 -2.128467 28 6 0 -2.202470 -2.341251 0.634573 29 7 0 -2.793562 -3.276491 0.946471 30 7 0 -3.604775 0.020439 0.015518 31 6 0 -4.431622 0.513606 1.036076 32 6 0 -4.081064 1.059413 2.265905 33 6 0 -5.112522 1.454834 3.109581 34 6 0 -6.456003 1.302246 2.739825 35 6 0 -6.796444 0.744241 1.514794 36 6 0 -5.778110 0.341412 0.648911 37 6 0 -5.768762 -0.279752 -0.658995 38 6 0 -4.417121 -0.464724 -1.019797 39 6 0 -4.047913 -1.015750 -2.241728 40 6 0 -5.065943 -1.401257 -3.105938 41 6 0 -6.414833 -1.234724 -2.763144 42 6 0 -6.773690 -0.673007 -1.544931 43 1 0 -7.817097 -0.537821 -1.286458 44 1 0 -7.183621 -1.545009 -3.460172 45 1 0 -4.808646 -1.837248 -4.063657 46 1 0 -3.007825 -1.141305 -2.513139 47 1 0 -7.835817 0.619141 1.235730 48 1 0 -7.235410 1.620155 3.421425 49 1 0 -4.870264 1.887600 4.072618 50 1 0 -3.045187 1.174078 2.558091 51 6 0 -2.180492 2.383660 -0.568427 52 7 0 -2.757285 3.330232 -0.872828 53 7 0 0.608816 2.415811 -0.451941 54 6 0 1.269663 2.739767 -1.646929 55 6 0 1.406566 1.986767 -2.807675 56 6 0 2.091425 2.560664 -3.872522 57 6 0 2.612901 3.858178 -3.786787 58 6 0 2.444620 4.615801 -2.634995 59 6 0 1.761195 4.059270 -1.552615 60 6 0 1.360378 4.569187 -0.259046 61 6 0 0.641919 3.541385 0.389566 62 6 0 0.101917 3.715928 1.659347 63 6 0 0.289447 4.945902 2.277941 64 6 0 1.005659 5.975318 1.652444 65 6 0 1.545360 5.793301 0.386594 66 1 0 2.099167 6.589471 -0.096155 67 1 0 1.137791 6.920706 2.164277 68 1 0 -0.126643 5.108577 3.264907 69 1 0 -0.448838 2.926990 2.153678 70 1 0 2.830729 5.626396 -2.578946 71 1 0 3.143272 4.276182 -4.633608 72 1 0 2.217095 1.994523 -4.787542 73 1 0 0.985743 0.993781 -2.885789 74 7 0 2.057421 -0.004163 -0.003504 75 6 0 2.873054 -0.615680 -0.972307 76 6 0 2.518940 -1.299318 -2.129940 77 6 0 3.538745 -1.798212 -2.930573 78 6 0 4.886387 -1.613621 -2.594621 79 6 0 5.236265 -0.913549 -1.448697 80 6 0 4.225828 -0.406613 -0.629183 81 6 0 4.240041 0.364858 0.592514 82 6 0 2.895417 0.596454 0.952992 83 6 0 2.567287 1.285524 2.114473 84 6 0 3.605922 1.765584 2.902760 85 6 0 4.946169 1.558002 2.550176 86 6 0 5.269878 0.853230 1.399281 87 1 0 6.304799 0.679887 1.130195 88 1 0 5.732376 1.946999 3.185615 89 1 0 3.369590 2.308330 3.810306 90 1 0 1.539215 1.439437 2.410050 91 1 0 6.277428 -0.758374 -1.193042 92 1 0 5.658016 -2.016998 -3.238943 93 1 0 3.282124 -2.336345 -3.835327 94 1 0 1.484689 -1.430723 -2.413054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533199 0.0435771 0.0333267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.6192570600 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.6011332015 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.47D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005516 -0.001206 0.001689 Ang= 0.68 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999960 -0.007361 0.002087 -0.004631 Ang= -1.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159694848. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 6510. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 6713 1020. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 6510. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-14 for 4612 4567. Error on total polarization charges = 0.09880 SCF Done: E(RB3LYP) = -2482.49688040 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001618949 -0.000615109 0.000339054 2 6 -0.000778697 0.002213507 -0.000706832 3 6 0.000683337 0.001021589 0.000288224 4 6 -0.002442521 0.000307526 0.000300741 5 6 0.000297723 -0.001558953 -0.000181287 6 6 -0.000748752 -0.001270021 -0.001443918 7 7 -0.000750588 0.000905823 0.001235653 8 6 0.001628617 -0.000463371 -0.001223005 9 6 0.000858241 0.000267824 -0.000046490 10 6 -0.000145586 -0.000041768 0.000053320 11 6 -0.000050922 -0.000068254 0.000062844 12 6 -0.000080864 0.000159469 0.000026537 13 6 -0.000878111 0.000215604 0.000211359 14 6 -0.000039400 -0.000380239 0.000206495 15 6 0.001246273 -0.000494675 -0.000747808 16 6 0.000590221 -0.000282749 -0.000292834 17 6 0.000423801 0.000007743 0.000070444 18 6 -0.000218805 -0.000215133 0.000218262 19 6 -0.000413533 0.000345479 -0.000059048 20 1 0.000025702 -0.000335207 -0.000077678 21 1 -0.000102168 -0.000205167 -0.000164821 22 1 -0.000188974 0.000203042 -0.000041098 23 1 0.000258878 0.000616657 0.000773165 24 1 -0.000119151 -0.000203801 -0.000169100 25 1 0.000016949 -0.000239994 0.000054784 26 1 0.000035054 0.000055768 0.000242316 27 1 0.000572195 0.000280793 -0.000058551 28 6 -0.002276385 0.003931522 0.002132862 29 7 0.002100107 -0.003770078 -0.001428164 30 7 0.000456781 0.000266146 -0.000772301 31 6 -0.000404391 -0.000807965 0.000009414 32 6 -0.000096338 0.000369208 0.000048497 33 6 0.000041165 0.000020776 0.000078327 34 6 0.000016718 0.000024634 -0.000082160 35 6 -0.000169130 0.000057805 -0.000093932 36 6 0.000407603 -0.000572648 0.000244686 37 6 0.000464778 0.000643565 -0.000295172 38 6 -0.000620837 0.000538212 0.000402432 39 6 -0.000179847 -0.000288739 0.000154036 40 6 0.000019178 -0.000028649 -0.000104964 41 6 0.000060456 0.000008179 -0.000034870 42 6 -0.000157461 -0.000082925 0.000113902 43 1 0.000254422 0.000014821 -0.000038311 44 1 0.000194569 -0.000062606 0.000097210 45 1 -0.000064333 -0.000079021 0.000227624 46 1 -0.000241195 -0.000027974 0.000220512 47 1 0.000238513 -0.000003760 0.000030732 48 1 0.000180996 0.000070696 -0.000140261 49 1 -0.000078104 0.000091184 -0.000259607 50 1 -0.000187937 0.000057499 -0.000268398 51 6 -0.002207129 -0.004143633 -0.001353466 52 7 0.002203417 0.003752751 0.001136350 53 7 0.000395647 -0.000979567 0.000375003 54 6 0.000339830 0.000284212 0.000652787 55 6 0.000392433 -0.000042896 -0.000130047 56 6 0.000407229 0.000025103 -0.000358402 57 6 -0.000307283 0.000326320 -0.000193298 58 6 -0.000327991 -0.000174894 0.000208756 59 6 0.000462140 0.000213574 -0.000191530 60 6 -0.000844341 -0.000144477 -0.000136752 61 6 0.001027402 0.000281457 0.000913986 62 6 0.000742707 -0.000033948 0.000086939 63 6 -0.000175716 0.000093712 -0.000047708 64 6 -0.000071628 -0.000017500 -0.000074780 65 6 0.000142458 -0.000194388 -0.000033576 66 1 -0.000144390 0.000203633 0.000167189 67 1 0.000007318 0.000232651 -0.000050164 68 1 0.000059295 -0.000049822 -0.000206961 69 1 0.000404176 -0.000307822 -0.000228222 70 1 -0.000037379 0.000354760 0.000040552 71 1 -0.000068742 0.000218988 0.000197650 72 1 0.000036948 -0.000214175 0.000103495 73 1 -0.000453285 -0.000176330 0.000299888 74 7 -0.000549898 0.000287504 -0.000245768 75 6 -0.000142535 -0.000528169 -0.000206493 76 6 0.000924731 0.000565977 0.000409017 77 6 -0.000015523 0.000122987 0.000161103 78 6 0.000019009 -0.000115435 -0.000037238 79 6 0.000211956 0.000058081 0.000016724 80 6 -0.000247317 0.000227913 -0.000199123 81 6 -0.000525977 -0.000196369 0.000169387 82 6 -0.000263403 -0.000045514 0.000443622 83 6 0.000752327 -0.000155671 -0.000818483 84 6 -0.000106643 -0.000050594 -0.000053041 85 6 0.000151301 0.000033021 0.000001619 86 6 0.000408793 -0.000010616 -0.000025490 87 1 -0.000374113 -0.000004561 0.000033382 88 1 -0.000233342 0.000000865 -0.000132578 89 1 -0.000016190 0.000087887 -0.000093987 90 1 0.000145895 0.000287533 0.000303916 91 1 -0.000397995 0.000037714 -0.000054753 92 1 -0.000220385 0.000020344 0.000135566 93 1 0.000028223 -0.000103330 0.000085593 94 1 0.000448674 -0.000623546 -0.000183491 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143633 RMS 0.000720529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004536549 RMS 0.000559650 Search for a local minimum. Step number 70 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 70 65 DE= 5.31D-04 DEPred=-1.18D-05 R=-4.51D+01 Trust test=-4.51D+01 RLast= 2.47D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 ITU= -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 ITU= -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98637. Iteration 1 RMS(Cart)= 0.10104947 RMS(Int)= 0.00096714 Iteration 2 RMS(Cart)= 0.00283059 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66009 0.00336 0.00692 0.00000 0.00692 2.66701 R2 2.66011 0.00276 0.00767 0.00000 0.00767 2.66778 R3 2.67229 -0.00000 -0.00125 0.00000 -0.00125 2.67103 R4 2.65782 -0.00042 0.00342 0.00000 0.00342 2.66123 R5 2.66989 -0.00078 -0.00414 0.00000 -0.00414 2.66575 R6 2.64460 -0.00104 -0.00422 0.00000 -0.00422 2.64038 R7 2.70404 -0.00038 -0.00124 0.00000 -0.00124 2.70280 R8 2.64342 -0.00073 -0.00298 0.00000 -0.00298 2.64044 R9 2.66235 0.00013 0.00425 0.00000 0.00425 2.66660 R10 2.66044 -0.00115 0.00015 0.00000 0.00015 2.66059 R11 2.70444 -0.00040 -0.00172 0.00000 -0.00172 2.70272 R12 2.67081 -0.00142 -0.00560 0.00000 -0.00560 2.66521 R13 2.65881 -0.00064 0.00087 0.00000 0.00087 2.65968 R14 2.65523 -0.00088 0.00017 0.00000 0.00017 2.65540 R15 2.62854 0.00031 0.00116 0.00000 0.00116 2.62970 R16 2.66636 0.00036 0.00086 0.00000 0.00086 2.66722 R17 2.62569 0.00036 0.00085 0.00000 0.00085 2.62653 R18 2.04389 0.00046 0.00137 0.00000 0.00137 2.04526 R19 2.64790 0.00052 0.00060 0.00000 0.00060 2.64850 R20 2.04721 0.00022 0.00064 0.00000 0.00064 2.04785 R21 2.62263 0.00043 0.00079 0.00000 0.00079 2.62342 R22 2.04679 0.00023 0.00065 0.00000 0.00065 2.04744 R23 2.63853 0.00009 0.00006 0.00000 0.00006 2.63859 R24 2.04726 0.00029 0.00083 0.00000 0.00083 2.04809 R25 2.73283 0.00034 0.00125 0.00000 0.00125 2.73408 R26 2.66770 0.00015 -0.00039 0.00000 -0.00039 2.66731 R27 2.63770 0.00027 0.00070 0.00000 0.00070 2.63840 R28 2.62759 -0.00070 -0.00102 0.00000 -0.00102 2.62657 R29 2.62695 0.00010 -0.00005 0.00000 -0.00005 2.62690 R30 2.04123 0.00060 0.00191 0.00000 0.00191 2.04314 R31 2.64687 0.00073 0.00148 0.00000 0.00148 2.64835 R32 2.04732 0.00017 0.00048 0.00000 0.00048 2.04780 R33 2.62371 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0.00045 0.00000 0.00045 0.00411 D264 3.14138 0.00001 -0.00036 0.00000 -0.00036 3.14102 D265 3.12390 -0.00009 -0.00393 0.00000 -0.00393 3.11997 D266 -0.00634 -0.00023 -0.00705 0.00000 -0.00705 -0.01339 D267 0.02134 -0.00004 -0.00116 0.00000 -0.00116 0.02018 D268 -3.10891 -0.00019 -0.00428 0.00000 -0.00428 -3.11318 D269 -0.00761 0.00002 0.00011 0.00000 0.00011 -0.00750 D270 3.13785 -0.00003 -0.00053 0.00000 -0.00053 3.13732 D271 3.12277 0.00017 0.00318 0.00000 0.00318 3.12595 D272 -0.01496 0.00012 0.00254 0.00000 0.00254 -0.01241 D273 -0.00799 0.00004 0.00126 0.00000 0.00126 -0.00673 D274 3.13957 0.00001 0.00184 0.00000 0.00184 3.14141 D275 3.12972 0.00008 0.00191 0.00000 0.00191 3.13162 D276 -0.00591 0.00006 0.00248 0.00000 0.00248 -0.00342 D277 0.00984 -0.00006 -0.00152 0.00000 -0.00152 0.00832 D278 -3.12787 -0.00004 -0.00071 0.00000 -0.00071 -3.12858 D279 -3.13775 -0.00004 -0.00209 0.00000 -0.00209 -3.13984 D280 0.00772 -0.00001 -0.00128 0.00000 -0.00128 0.00644 Item Value Threshold Converged? Maximum Force 0.004537 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.501343 0.001800 NO RMS Displacement 0.101587 0.001200 NO Predicted change in Energy=-1.862262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663748 -0.003112 -0.002199 2 6 0 -0.045080 1.200230 -0.205557 3 6 0 -1.453084 1.186616 -0.228917 4 6 0 -2.170868 0.009660 -0.001314 5 6 0 -1.464171 -1.172591 0.233642 6 6 0 -0.056643 -1.198142 0.212074 7 7 0 0.597997 -2.424073 0.452234 8 6 0 0.536718 -3.566670 -0.367280 9 6 0 -0.062437 -3.734052 -1.612060 10 6 0 0.047507 -4.979164 -2.219874 11 6 0 0.742625 -6.031214 -1.608099 12 6 0 1.341189 -5.856074 -0.367815 13 6 0 1.237796 -4.615799 0.265139 14 6 0 1.714496 -4.107096 1.532913 15 6 0 1.292511 -2.763373 1.625711 16 6 0 1.521906 -2.000102 2.764431 17 6 0 2.222246 -2.593022 3.808624 18 6 0 2.673912 -3.916988 3.723959 19 6 0 2.418355 -4.681394 2.593144 20 1 0 2.750586 -5.711490 2.537260 21 1 0 3.217768 -4.349844 4.555120 22 1 0 2.418356 -2.017857 4.705851 23 1 0 1.167672 -0.981435 2.840541 24 1 0 1.879361 -6.669421 0.104905 25 1 0 0.811431 -6.989051 -2.109793 26 1 0 -0.414706 -5.135420 -3.187497 27 1 0 -0.596799 -2.928259 -2.098419 28 6 0 -2.195157 -2.353675 0.574553 29 7 0 -2.791738 -3.292767 0.871835 30 7 0 -3.581943 0.014518 -0.008425 31 6 0 -4.405554 0.426329 1.048029 32 6 0 -4.051526 0.896371 2.308486 33 6 0 -5.081309 1.230483 3.180693 34 6 0 -6.426047 1.095321 2.807789 35 6 0 -6.769632 0.618445 1.549514 36 6 0 -5.753935 0.277092 0.653988 37 6 0 -5.746441 -0.244524 -0.696591 38 6 0 -4.393797 -0.396118 -1.074501 39 6 0 -4.025465 -0.867093 -2.330583 40 6 0 -5.045264 -1.199946 -3.214883 41 6 0 -6.394138 -1.062490 -2.858012 42 6 0 -6.751940 -0.584540 -1.604110 43 1 0 -7.795825 -0.475369 -1.333761 44 1 0 -7.164290 -1.330644 -3.571354 45 1 0 -4.789189 -1.571413 -4.200203 46 1 0 -2.985705 -0.971373 -2.614048 47 1 0 -7.810369 0.510925 1.266665 48 1 0 -7.204225 1.364408 3.512014 49 1 0 -4.836430 1.601131 4.169159 50 1 0 -3.015130 0.998844 2.604579 51 6 0 -2.173037 2.376155 -0.564043 52 7 0 -2.761230 3.321719 -0.857478 53 7 0 0.618341 2.425474 -0.426000 54 6 0 1.319338 2.787497 -1.588895 55 6 0 1.553556 2.048412 -2.742613 56 6 0 2.260155 2.661935 -3.770528 57 6 0 2.713766 3.982843 -3.655551 58 6 0 2.454746 4.723158 -2.509692 59 6 0 1.744730 4.127955 -1.465231 60 6 0 1.265281 4.610441 -0.188376 61 6 0 0.559440 3.549797 0.418678 62 6 0 -0.041377 3.690608 1.665941 63 6 0 0.071051 4.921432 2.301949 64 6 0 0.769909 5.985012 1.715053 65 6 0 1.370607 5.835973 0.472360 66 1 0 1.912187 6.658180 0.019258 67 1 0 0.840262 6.931204 2.238167 68 1 0 -0.392378 5.057256 3.272062 69 1 0 -0.578956 2.875705 2.133405 70 1 0 2.789276 5.750970 -2.430174 71 1 0 3.262527 4.432319 -4.474581 72 1 0 2.459751 2.105553 -4.678764 73 1 0 1.199021 1.032074 -2.841893 74 7 0 2.077069 -0.014213 -0.017868 75 6 0 2.882500 -0.646825 -0.982281 76 6 0 2.512891 -1.346583 -2.126337 77 6 0 3.524674 -1.853411 -2.933140 78 6 0 4.876187 -1.661540 -2.616047 79 6 0 5.239693 -0.946631 -1.483152 80 6 0 4.238975 -0.430088 -0.657607 81 6 0 4.265511 0.362828 0.550863 82 6 0 2.924132 0.604553 0.918670 83 6 0 2.604552 1.315966 2.070183 84 6 0 3.650841 1.807124 2.841947 85 6 0 4.987798 1.588827 2.482886 86 6 0 5.301750 0.863498 1.341724 87 1 0 6.335251 0.683584 1.069229 88 1 0 5.780563 1.985328 3.106059 89 1 0 3.423480 2.367673 3.741148 90 1 0 1.578483 1.480108 2.367706 91 1 0 6.284586 -0.786105 -1.243905 92 1 0 5.641252 -2.069920 -3.265614 93 1 0 3.258547 -2.405498 -3.826905 94 1 0 1.475025 -1.490600 -2.392251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531760 0.0437378 0.0332278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.5470680109 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.5289633244 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000016 0.000026 Ang= 0.01 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.005433 0.001190 -0.001663 Ang= -0.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161406675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 5869 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-14 for 2794 2767. Error on total polarization charges = 0.09880 SCF Done: E(RB3LYP) = -2482.49741108 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038520 -0.000072781 -0.000196368 2 6 -0.000035724 -0.000202013 0.000302422 3 6 -0.000105920 0.000018398 0.000053751 4 6 -0.000016531 0.000040737 -0.000055946 5 6 -0.000074542 0.000048687 -0.000117826 6 6 0.000092984 0.000079948 -0.000065717 7 7 0.000030899 -0.000168032 0.000025186 8 6 -0.000051990 0.000067390 0.000020687 9 6 -0.000024618 0.000045755 0.000003158 10 6 0.000017576 -0.000019328 -0.000007666 11 6 0.000016502 0.000004166 0.000007358 12 6 -0.000005798 -0.000017557 0.000010547 13 6 0.000012207 -0.000000823 -0.000032682 14 6 0.000001172 0.000027321 0.000033559 15 6 -0.000025447 0.000021730 0.000005204 16 6 0.000008196 -0.000028167 0.000042784 17 6 -0.000018519 -0.000018739 0.000008303 18 6 0.000017637 -0.000011301 -0.000034714 19 6 0.000001834 -0.000009522 -0.000000357 20 1 0.000008405 0.000011695 0.000008056 21 1 -0.000001626 0.000010666 0.000021196 22 1 0.000000783 -0.000006328 0.000006245 23 1 -0.000003613 0.000075284 0.000001235 24 1 0.000014470 0.000010734 0.000011194 25 1 -0.000006192 0.000017593 0.000005939 26 1 -0.000011761 0.000006347 -0.000001538 27 1 -0.000013324 -0.000009199 0.000013060 28 6 0.000098671 -0.000260235 -0.000022960 29 7 -0.000134244 0.000254084 0.000088054 30 7 0.000113268 -0.000030956 0.000064472 31 6 -0.000029757 -0.000031580 -0.000028188 32 6 -0.000001734 -0.000006326 0.000034206 33 6 -0.000008801 -0.000003072 -0.000000238 34 6 0.000009545 0.000002135 0.000003247 35 6 -0.000000482 0.000017430 -0.000003013 36 6 -0.000019052 -0.000027033 -0.000003347 37 6 -0.000023484 0.000026147 0.000010736 38 6 0.000016537 0.000030313 0.000024637 39 6 -0.000007938 -0.000014997 -0.000059515 40 6 0.000000699 0.000006929 -0.000004459 41 6 0.000001897 0.000003160 0.000005134 42 6 0.000002595 -0.000011151 -0.000012484 43 1 -0.000012355 0.000005450 0.000001522 44 1 -0.000007232 0.000008902 -0.000011423 45 1 -0.000000767 0.000011407 -0.000014174 46 1 0.000008179 -0.000006573 0.000003797 47 1 -0.000011580 -0.000001389 -0.000005037 48 1 -0.000009343 -0.000008485 0.000010214 49 1 -0.000004529 -0.000007706 0.000013888 50 1 0.000007277 0.000005939 0.000002678 51 6 0.000093834 0.000259414 0.000072951 52 7 -0.000145266 -0.000223140 -0.000106586 53 7 -0.000004749 0.000218576 -0.000204142 54 6 0.000041210 -0.000062306 0.000050892 55 6 0.000077524 0.000047653 -0.000180780 56 6 -0.000016302 0.000019660 -0.000015476 57 6 -0.000030926 0.000035970 0.000054987 58 6 0.000002343 0.000046315 -0.000032089 59 6 0.000032248 -0.000143840 -0.000007881 60 6 0.000013084 0.000020275 0.000008200 61 6 -0.000053013 -0.000064255 0.000022444 62 6 -0.000001655 -0.000027500 0.000013644 63 6 0.000039848 -0.000016927 0.000028125 64 6 -0.000019094 0.000010158 0.000003431 65 6 -0.000027634 0.000034239 -0.000001862 66 1 0.000014132 -0.000011356 -0.000004099 67 1 -0.000005972 -0.000012702 -0.000000402 68 1 -0.000017237 -0.000013928 -0.000000936 69 1 0.000030900 0.000045710 0.000034827 70 1 0.000011720 -0.000009787 -0.000026019 71 1 0.000006749 -0.000015064 -0.000015969 72 1 0.000013981 -0.000013545 -0.000011381 73 1 -0.000016122 0.000017974 -0.000053046 74 7 -0.000080617 -0.000180059 0.000195544 75 6 0.000020833 0.000097500 0.000000233 76 6 0.000059510 0.000046040 0.000000013 77 6 0.000000942 -0.000007057 -0.000016989 78 6 0.000001618 -0.000011715 0.000004411 79 6 -0.000037240 0.000003352 0.000006566 80 6 0.000019912 0.000010538 -0.000042267 81 6 0.000004090 -0.000008536 0.000037006 82 6 0.000077628 0.000006436 -0.000046662 83 6 -0.000023323 0.000015183 0.000047715 84 6 0.000026021 -0.000011306 0.000030848 85 6 -0.000028423 -0.000010977 0.000008841 86 6 -0.000010747 0.000006834 -0.000039650 87 1 0.000013455 0.000004463 0.000000049 88 1 0.000003164 -0.000011508 0.000011006 89 1 -0.000003144 -0.000013999 0.000000341 90 1 0.000008629 0.000000051 0.000030898 91 1 0.000025410 -0.000004352 -0.000000527 92 1 0.000012576 0.000011539 0.000000502 93 1 0.000002742 0.000008865 -0.000001602 94 1 0.000014407 0.000022061 -0.000019924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302422 RMS 0.000058826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299453 RMS 0.000041766 Search for a local minimum. Step number 71 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 ITU= 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 ITU= 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 ITU= 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00057 0.00221 0.00419 0.00712 0.00799 Eigenvalues --- 0.01135 0.01168 0.01421 0.01460 0.01501 Eigenvalues --- 0.01584 0.01619 0.01646 0.01735 0.01763 Eigenvalues --- 0.01775 0.01789 0.01804 0.01843 0.01864 Eigenvalues --- 0.01877 0.01891 0.01899 0.01913 0.01918 Eigenvalues --- 0.01932 0.01939 0.01958 0.01965 0.01968 Eigenvalues --- 0.01971 0.01996 0.02027 0.02033 0.02039 Eigenvalues --- 0.02096 0.02114 0.02121 0.02122 0.02123 Eigenvalues --- 0.02124 0.02126 0.02132 0.02136 0.02140 Eigenvalues --- 0.02148 0.02151 0.02154 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02162 0.02162 0.02164 0.02165 0.02175 Eigenvalues --- 0.02178 0.02183 0.02186 0.02187 0.02193 Eigenvalues --- 0.02194 0.02195 0.02196 0.02198 0.02200 Eigenvalues --- 0.02203 0.02206 0.02207 0.02208 0.02212 Eigenvalues --- 0.02214 0.02217 0.02219 0.02227 0.02255 Eigenvalues --- 0.02294 0.02374 0.02517 0.02582 0.02671 Eigenvalues --- 0.02964 0.03894 0.05007 0.05056 0.05198 Eigenvalues --- 0.05810 0.06992 0.10580 0.12791 0.13869 Eigenvalues --- 0.14929 0.15493 0.15704 0.15847 0.15937 Eigenvalues --- 0.15946 0.15983 0.15984 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16013 0.16018 0.16030 0.16078 0.16154 Eigenvalues --- 0.17280 0.19849 0.20207 0.21247 0.21516 Eigenvalues --- 0.21638 0.21966 0.21986 0.22001 0.22001 Eigenvalues --- 0.22013 0.22090 0.22112 0.22330 0.22569 Eigenvalues --- 0.22599 0.22609 0.22650 0.22729 0.22799 Eigenvalues --- 0.23032 0.23485 0.23815 0.23930 0.24319 Eigenvalues --- 0.24432 0.24506 0.24546 0.24598 0.24724 Eigenvalues --- 0.24796 0.24858 0.24944 0.24984 0.24997 Eigenvalues --- 0.25001 0.25063 0.25473 0.25478 0.26249 Eigenvalues --- 0.26280 0.27961 0.29079 0.32126 0.34088 Eigenvalues --- 0.35172 0.35462 0.35540 0.35563 0.35567 Eigenvalues --- 0.35570 0.35572 0.35574 0.35580 0.35582 Eigenvalues --- 0.35582 0.35583 0.35583 0.35584 0.35588 Eigenvalues --- 0.35590 0.35593 0.35595 0.35601 0.35604 Eigenvalues --- 0.35605 0.35608 0.35610 0.35610 0.35610 Eigenvalues --- 0.35620 0.35684 0.35700 0.35763 0.35819 Eigenvalues --- 0.35940 0.35982 0.36056 0.36221 0.36320 Eigenvalues --- 0.36485 0.36720 0.36840 0.37655 0.38122 Eigenvalues --- 0.38890 0.39595 0.40203 0.40591 0.40751 Eigenvalues --- 0.40895 0.41018 0.41047 0.41424 0.41892 Eigenvalues --- 0.41983 0.42442 0.42611 0.42653 0.42817 Eigenvalues --- 0.42847 0.42858 0.42920 0.42964 0.43060 Eigenvalues --- 0.43143 0.43511 0.43682 0.43803 0.43808 Eigenvalues --- 0.43947 0.44163 0.44493 0.44583 0.44605 Eigenvalues --- 0.44634 0.44662 0.44826 0.44935 0.45183 Eigenvalues --- 0.45491 0.45771 0.46092 0.46191 0.46228 Eigenvalues --- 0.46296 0.46327 0.46344 0.46349 0.46542 Eigenvalues --- 0.46756 0.46950 0.46991 0.47014 0.47030 Eigenvalues --- 0.47068 0.47084 0.47186 0.47287 0.47398 Eigenvalues --- 0.47426 0.47438 0.47460 0.47603 0.47725 Eigenvalues --- 0.48223 0.50625 0.63096 0.63718 1.29771 Eigenvalues --- 1.34648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 RFO step: Lambda=-5.62421604D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00264 -0.00264 Iteration 1 RMS(Cart)= 0.00625830 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 -0.00010 0.00002 -0.00009 -0.00007 2.66694 R2 2.66778 -0.00017 0.00002 -0.00035 -0.00033 2.66745 R3 2.67103 -0.00011 -0.00000 -0.00014 -0.00014 2.67089 R4 2.66123 -0.00015 0.00001 -0.00046 -0.00045 2.66078 R5 2.66575 -0.00001 -0.00001 0.00058 0.00057 2.66632 R6 2.64038 0.00003 -0.00001 -0.00001 -0.00002 2.64036 R7 2.70280 -0.00000 -0.00000 0.00005 0.00005 2.70285 R8 2.64044 0.00002 -0.00001 -0.00003 -0.00004 2.64040 R9 2.66660 0.00002 0.00001 0.00008 0.00009 2.66669 R10 2.66059 -0.00011 0.00000 -0.00047 -0.00047 2.66012 R11 2.70272 -0.00003 -0.00000 -0.00001 -0.00001 2.70271 R12 2.66521 -0.00002 -0.00001 0.00017 0.00015 2.66536 R13 2.65968 -0.00009 0.00000 -0.00055 -0.00054 2.65913 R14 2.65540 -0.00008 0.00000 -0.00005 -0.00005 2.65535 R15 2.62970 -0.00002 0.00000 0.00002 0.00002 2.62971 R16 2.66722 0.00001 0.00000 0.00010 0.00011 2.66732 R17 2.62653 -0.00000 0.00000 -0.00001 -0.00001 2.62652 R18 2.04526 -0.00001 0.00000 -0.00003 -0.00002 2.04524 R19 2.64850 -0.00001 0.00000 0.00000 0.00001 2.64850 R20 2.04785 -0.00001 0.00000 -0.00002 -0.00001 2.04784 R21 2.62342 -0.00000 0.00000 0.00001 0.00001 2.62343 R22 2.04744 -0.00001 0.00000 -0.00003 -0.00003 2.04741 R23 2.63859 0.00000 0.00000 -0.00002 -0.00002 2.63857 R24 2.04809 -0.00002 0.00000 -0.00003 -0.00003 2.04806 R25 2.73408 0.00001 0.00000 -0.00002 -0.00001 2.73407 R26 2.66731 -0.00004 -0.00000 -0.00001 -0.00001 2.66730 R27 2.63840 0.00000 0.00000 0.00001 0.00001 2.63841 R28 2.62657 -0.00002 -0.00000 -0.00008 -0.00008 2.62649 R29 2.62690 0.00001 -0.00000 0.00011 0.00011 2.62702 R30 2.04314 0.00007 0.00001 0.00021 0.00022 2.04336 R31 2.64835 -0.00001 0.00000 -0.00001 -0.00001 2.64834 R32 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R33 2.62418 0.00001 0.00000 0.00001 0.00002 2.62420 R34 2.04752 -0.00002 0.00000 -0.00003 -0.00003 2.04749 R35 2.04806 -0.00002 0.00000 -0.00002 -0.00002 2.04804 R36 2.17620 -0.00030 0.00001 -0.00030 -0.00029 2.17591 R37 2.64833 -0.00007 -0.00001 -0.00023 -0.00024 2.64809 R38 2.64848 -0.00005 -0.00001 -0.00027 -0.00027 2.64821 R39 2.62871 -0.00005 0.00000 -0.00011 -0.00010 2.62860 R40 2.66958 -0.00003 0.00001 -0.00000 0.00000 2.66959 R41 2.62721 -0.00002 0.00000 -0.00002 -0.00002 2.62720 R42 2.04605 -0.00001 0.00000 -0.00002 -0.00002 2.04603 R43 2.64943 0.00000 0.00000 0.00000 0.00000 2.64943 R44 2.04790 -0.00002 0.00000 -0.00003 -0.00002 2.04788 R45 2.62442 -0.00002 0.00000 -0.00001 -0.00001 2.62441 R46 2.04746 -0.00002 0.00000 -0.00003 -0.00003 2.04743 R47 2.63895 -0.00001 0.00000 -0.00001 -0.00001 2.63894 R48 2.04815 -0.00001 0.00000 -0.00002 -0.00002 2.04813 R49 2.73600 -0.00002 -0.00000 -0.00003 -0.00003 2.73597 R50 2.66943 -0.00004 0.00001 0.00001 0.00002 2.66945 R51 2.63901 -0.00002 0.00000 -0.00004 -0.00004 2.63898 R52 2.62884 -0.00005 0.00000 -0.00012 -0.00011 2.62873 R53 2.62717 -0.00002 0.00000 -0.00000 -0.00000 2.62717 R54 2.04608 -0.00001 0.00000 -0.00000 -0.00000 2.04608 R55 2.64947 -0.00001 0.00000 0.00001 0.00001 2.64948 R56 2.04791 -0.00002 0.00000 -0.00003 -0.00003 2.04788 R57 2.62443 -0.00001 0.00000 -0.00001 -0.00000 2.62442 R58 2.04745 -0.00001 0.00000 -0.00003 -0.00003 2.04742 R59 2.04816 -0.00001 0.00000 -0.00002 -0.00002 2.04814 R60 2.17620 -0.00028 0.00001 -0.00030 -0.00029 2.17591 R61 2.65558 -0.00022 0.00001 -0.00030 -0.00029 2.65529 R62 2.65979 -0.00008 0.00001 -0.00047 -0.00046 2.65933 R63 2.62677 -0.00025 -0.00000 -0.00049 -0.00049 2.62628 R64 2.66785 -0.00012 0.00000 -0.00013 -0.00012 2.66772 R65 2.62686 0.00002 0.00000 0.00012 0.00012 2.62698 R66 2.04274 -0.00002 -0.00000 -0.00025 -0.00025 2.04249 R67 2.64817 0.00003 0.00000 0.00002 0.00002 2.64819 R68 2.04780 -0.00000 0.00000 0.00001 0.00001 2.04781 R69 2.62403 0.00003 -0.00000 0.00007 0.00007 2.62411 R70 2.04752 -0.00002 0.00000 -0.00004 -0.00004 2.04749 R71 2.63838 -0.00001 0.00000 0.00000 0.00001 2.63838 R72 2.04809 -0.00001 0.00000 -0.00001 -0.00001 2.04808 R73 2.73392 -0.00004 -0.00000 -0.00018 -0.00018 2.73374 R74 2.66692 -0.00000 -0.00000 0.00008 0.00007 2.66699 R75 2.63859 -0.00001 0.00000 -0.00001 -0.00001 2.63858 R76 2.62969 -0.00006 0.00000 -0.00014 -0.00013 2.62956 R77 2.62670 -0.00002 0.00000 -0.00002 -0.00001 2.62669 R78 2.04543 -0.00004 0.00000 -0.00012 -0.00012 2.04531 R79 2.64835 0.00002 0.00000 0.00004 0.00004 2.64838 R80 2.04783 -0.00001 0.00000 -0.00002 -0.00002 2.04782 R81 2.62348 -0.00002 0.00000 -0.00002 -0.00002 2.62346 R82 2.04743 -0.00001 0.00000 -0.00002 -0.00002 2.04741 R83 2.04810 -0.00002 0.00000 -0.00003 -0.00002 2.04807 R84 2.65842 -0.00020 0.00000 -0.00062 -0.00062 2.65780 R85 2.65740 -0.00009 -0.00000 -0.00025 -0.00025 2.65715 R86 2.62878 -0.00007 0.00000 -0.00024 -0.00024 2.62855 R87 2.66740 -0.00004 0.00000 -0.00004 -0.00004 2.66736 R88 2.62632 -0.00001 0.00000 -0.00002 -0.00001 2.62630 R89 2.04284 0.00001 0.00000 0.00004 0.00005 2.04289 R90 2.64828 0.00002 0.00000 0.00007 0.00007 2.64835 R91 2.04793 -0.00001 0.00000 -0.00001 -0.00001 2.04792 R92 2.62303 0.00002 0.00000 0.00007 0.00007 2.62310 R93 2.04757 -0.00001 0.00000 -0.00002 -0.00002 2.04755 R94 2.63871 0.00000 0.00000 0.00004 0.00004 2.63875 R95 2.04825 -0.00002 0.00000 -0.00003 -0.00003 2.04822 R96 2.73183 -0.00001 0.00000 -0.00001 -0.00001 2.73182 R97 2.66780 0.00001 0.00000 0.00013 0.00014 2.66794 R98 2.63881 0.00000 -0.00000 0.00004 0.00004 2.63884 R99 2.62816 -0.00009 0.00000 -0.00016 -0.00015 2.62801 R100 2.62636 -0.00002 0.00000 -0.00007 -0.00007 2.62630 R101 2.04255 0.00000 0.00000 -0.00003 -0.00003 2.04252 R102 2.64834 0.00002 0.00000 0.00004 0.00004 2.64838 R103 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R104 2.62319 -0.00003 0.00000 -0.00008 -0.00007 2.62312 R105 2.04757 -0.00001 0.00000 -0.00002 -0.00002 2.04756 R106 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04818 A1 2.07983 0.00004 0.00000 -0.00013 -0.00013 2.07971 A2 2.10284 -0.00004 0.00000 -0.00019 -0.00019 2.10265 A3 2.10050 0.00000 -0.00001 0.00031 0.00030 2.10081 A4 2.09013 0.00003 -0.00001 0.00012 0.00011 2.09023 A5 2.12573 0.00005 0.00003 0.00034 0.00037 2.12610 A6 2.06691 -0.00007 -0.00002 -0.00040 -0.00042 2.06649 A7 2.11656 -0.00003 -0.00000 -0.00009 -0.00009 2.11646 A8 2.09339 -0.00006 0.00002 -0.00019 -0.00017 2.09322 A9 2.07163 0.00010 -0.00002 0.00039 0.00037 2.07200 A10 2.07179 -0.00003 0.00002 -0.00000 0.00002 2.07181 A11 2.10597 0.00006 -0.00001 0.00001 -0.00000 2.10597 A12 2.10543 -0.00003 -0.00001 -0.00001 -0.00002 2.10541 A13 2.11579 -0.00001 -0.00001 -0.00010 -0.00011 2.11568 A14 2.07181 0.00002 -0.00001 0.00031 0.00030 2.07211 A15 2.09396 -0.00001 0.00002 -0.00005 -0.00004 2.09392 A16 2.09106 -0.00000 -0.00000 0.00020 0.00020 2.09126 A17 2.12327 -0.00011 0.00001 -0.00038 -0.00037 2.12290 A18 2.06826 0.00011 -0.00001 0.00020 0.00019 2.06845 A19 2.19728 0.00010 0.00001 0.00070 0.00071 2.19800 A20 2.19137 -0.00015 -0.00002 -0.00100 -0.00101 2.19036 A21 1.88783 0.00006 -0.00000 0.00032 0.00032 1.88815 A22 2.26171 0.00001 -0.00000 0.00004 0.00003 2.26175 A23 1.89749 -0.00003 -0.00000 -0.00012 -0.00012 1.89737 A24 2.12382 0.00002 0.00000 0.00010 0.00010 2.12392 A25 2.05428 -0.00001 -0.00000 -0.00012 -0.00012 2.05417 A26 2.12350 0.00002 0.00000 0.00018 0.00018 2.12368 A27 2.10540 -0.00001 0.00000 -0.00006 -0.00006 2.10534 A28 2.11858 0.00000 0.00000 0.00006 0.00006 2.11864 A29 2.07820 -0.00000 -0.00000 -0.00006 -0.00006 2.07813 A30 2.08641 -0.00000 0.00000 0.00001 0.00001 2.08642 A31 2.10496 0.00001 0.00000 0.00003 0.00004 2.10500 A32 2.08632 -0.00001 0.00000 -0.00001 -0.00001 2.08631 A33 2.09191 -0.00000 -0.00000 -0.00002 -0.00003 2.09188 A34 2.07731 -0.00000 0.00000 -0.00002 -0.00002 2.07729 A35 2.10493 0.00000 0.00000 0.00004 0.00004 2.10497 A36 2.10094 0.00000 -0.00000 -0.00001 -0.00001 2.10092 A37 2.08739 -0.00002 -0.00000 -0.00005 -0.00006 2.08734 A38 1.87018 -0.00001 0.00000 0.00001 0.00001 1.87019 A39 2.32559 0.00002 0.00000 0.00004 0.00004 2.32563 A40 1.86903 -0.00001 -0.00000 -0.00001 -0.00002 1.86901 A41 2.32799 0.00003 0.00001 -0.00010 -0.00009 2.32790 A42 2.08562 -0.00002 -0.00001 0.00011 0.00010 2.08572 A43 1.89941 -0.00001 0.00000 -0.00019 -0.00018 1.89923 A44 2.25641 -0.00003 -0.00001 0.00012 0.00011 2.25652 A45 2.12622 0.00004 0.00001 0.00008 0.00009 2.12632 A46 2.05367 -0.00003 -0.00000 -0.00024 -0.00025 2.05342 A47 2.11881 0.00002 -0.00001 0.00075 0.00074 2.11955 A48 2.11070 0.00001 0.00002 -0.00051 -0.00049 2.11021 A49 2.11758 0.00000 -0.00000 0.00025 0.00025 2.11783 A50 2.07914 -0.00000 0.00000 -0.00020 -0.00020 2.07894 A51 2.08647 -0.00000 0.00000 -0.00005 -0.00005 2.08642 A52 2.10588 -0.00000 0.00000 -0.00011 -0.00010 2.10578 A53 2.08614 -0.00000 0.00000 0.00003 0.00003 2.08617 A54 2.09109 0.00001 -0.00000 0.00009 0.00009 2.09118 A55 2.07685 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A92 2.08520 0.00001 0.00000 0.00003 0.00003 2.08524 A93 2.09034 -0.00000 -0.00000 -0.00005 -0.00006 2.09029 A94 2.07719 -0.00001 0.00000 -0.00003 -0.00003 2.07716 A95 2.10232 0.00000 0.00000 0.00001 0.00001 2.10233 A96 2.10367 0.00001 -0.00000 0.00003 0.00002 2.10370 A97 2.19898 -0.00020 0.00004 -0.00021 -0.00017 2.19881 A98 2.18996 0.00017 -0.00004 0.00020 0.00016 2.19012 A99 1.88779 0.00003 -0.00001 -0.00001 -0.00002 1.88777 A100 2.25741 -0.00011 0.00001 0.00002 0.00003 2.25744 A101 1.89909 0.00005 -0.00000 0.00006 0.00006 1.89914 A102 2.12561 0.00006 -0.00000 -0.00007 -0.00007 2.12553 A103 2.05413 -0.00000 0.00000 -0.00007 -0.00007 2.05407 A104 2.11868 -0.00004 0.00000 0.00049 0.00049 2.11917 A105 2.11037 0.00004 -0.00001 -0.00043 -0.00043 2.10994 A106 2.11752 0.00000 0.00000 0.00025 0.00025 2.11777 A107 2.07920 -0.00003 -0.00000 -0.00033 -0.00034 2.07887 A108 2.08645 0.00002 0.00000 0.00008 0.00009 2.08654 A109 2.10583 -0.00005 -0.00000 -0.00026 -0.00026 2.10556 A110 2.08627 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3.12082 D256 -0.03559 -0.00000 -0.00002 0.00128 0.00126 -0.03433 D257 0.00284 0.00002 0.00001 0.00046 0.00047 0.00331 D258 3.11042 0.00003 0.00000 0.00150 0.00151 3.11193 D259 -3.12638 0.00001 0.00001 -0.00051 -0.00050 -3.12689 D260 -0.01880 0.00002 0.00000 0.00053 0.00053 -0.01827 D261 -3.12128 -0.00002 0.00000 -0.00141 -0.00141 -3.12270 D262 0.01563 -0.00001 -0.00000 -0.00088 -0.00088 0.01475 D263 0.00411 -0.00001 0.00000 -0.00014 -0.00014 0.00397 D264 3.14102 -0.00000 -0.00000 0.00039 0.00039 3.14141 D265 3.11997 -0.00001 -0.00001 0.00067 0.00066 3.12063 D266 -0.01339 -0.00001 -0.00002 0.00084 0.00082 -0.01257 D267 0.02018 -0.00002 -0.00000 -0.00060 -0.00060 0.01958 D268 -3.11318 -0.00002 -0.00001 -0.00044 -0.00045 -3.11363 D269 -0.00750 0.00000 0.00000 0.00030 0.00030 -0.00720 D270 3.13732 0.00001 -0.00000 0.00028 0.00028 3.13760 D271 3.12595 0.00000 0.00001 0.00014 0.00015 3.12610 D272 -0.01241 0.00001 0.00001 0.00012 0.00012 -0.01229 D273 -0.00673 0.00001 0.00000 0.00008 0.00008 -0.00665 D274 3.14141 0.00000 0.00000 -0.00017 -0.00017 3.14125 D275 3.13162 0.00000 0.00001 0.00010 0.00010 3.13172 D276 -0.00342 -0.00000 0.00001 -0.00015 -0.00014 -0.00357 D277 0.00832 -0.00001 -0.00000 -0.00016 -0.00016 0.00816 D278 -3.12858 -0.00001 -0.00000 -0.00069 -0.00069 -3.12927 D279 -3.13984 0.00000 -0.00001 0.00009 0.00009 -3.13975 D280 0.00644 -0.00001 -0.00000 -0.00044 -0.00044 0.00600 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.029845 0.001800 NO RMS Displacement 0.006258 0.001200 NO Predicted change in Energy=-2.812462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663796 -0.004843 -0.000916 2 6 0 -0.043295 1.199361 -0.204953 3 6 0 -1.451065 1.187785 -0.228998 4 6 0 -2.170555 0.011894 -0.001341 5 6 0 -1.465622 -1.171128 0.234901 6 6 0 -0.058364 -1.198446 0.214215 7 7 0 0.594867 -2.425069 0.455143 8 6 0 0.533767 -3.567983 -0.363448 9 6 0 -0.064923 -3.736180 -1.608352 10 6 0 0.044628 -4.981983 -2.214806 11 6 0 0.738643 -6.033897 -1.601540 12 6 0 1.336318 -5.858058 -0.360922 13 6 0 1.233353 -4.617107 0.270752 14 6 0 1.708941 -4.107652 1.538633 15 6 0 1.287895 -2.763520 1.629709 16 6 0 1.517108 -1.999095 2.767638 17 6 0 2.215925 -2.591785 3.813062 18 6 0 2.666199 -3.916351 3.730471 19 6 0 2.411069 -4.681672 2.600169 20 1 0 2.742288 -5.712149 2.545574 21 1 0 3.209112 -4.348671 4.562506 22 1 0 2.412067 -2.015684 4.709682 23 1 0 1.164470 -0.979679 2.842771 24 1 0 1.873377 -6.671376 0.113081 25 1 0 0.807314 -6.992193 -2.102346 26 1 0 -0.417083 -5.138883 -3.182556 27 1 0 -0.599068 -2.930807 -2.095618 28 6 0 -2.198311 -2.352049 0.572676 29 7 0 -2.796209 -3.290920 0.867395 30 7 0 -3.581664 0.018502 -0.010001 31 6 0 -4.405667 0.430155 1.046041 32 6 0 -4.052202 0.900080 2.306639 33 6 0 -5.082380 1.235442 3.177885 34 6 0 -6.426939 1.101860 2.803761 35 6 0 -6.769947 0.625439 1.545160 36 6 0 -5.753845 0.282754 0.650609 37 6 0 -5.745603 -0.237910 -0.700317 38 6 0 -4.392749 -0.390677 -1.077032 39 6 0 -4.023524 -0.862443 -2.332489 40 6 0 -5.042799 -1.194248 -3.217785 41 6 0 -6.391898 -1.055275 -2.862338 42 6 0 -6.750519 -0.576976 -1.608805 43 1 0 -7.794559 -0.466889 -1.339463 44 1 0 -7.161610 -1.322643 -3.576425 45 1 0 -4.786086 -1.566192 -4.202742 46 1 0 -2.983589 -0.968242 -2.614745 47 1 0 -7.810547 0.519399 1.261286 48 1 0 -7.205450 1.371917 3.507223 49 1 0 -4.837904 1.606011 4.166466 50 1 0 -3.015964 1.001777 2.603515 51 6 0 -2.168979 2.379109 -0.562268 52 7 0 -2.755370 3.326406 -0.853105 53 7 0 0.621582 2.424588 -0.423019 54 6 0 1.322608 2.788021 -1.585274 55 6 0 1.555208 2.051258 -2.740491 56 6 0 2.262776 2.665914 -3.767151 57 6 0 2.719004 3.985695 -3.649478 58 6 0 2.461385 4.723869 -2.501877 59 6 0 1.750440 4.127370 -1.458785 60 6 0 1.271678 4.608060 -0.181102 61 6 0 0.563970 3.547242 0.423561 62 6 0 -0.038482 3.686965 1.670080 63 6 0 0.075274 4.916471 2.308381 64 6 0 0.776887 5.979857 1.724384 65 6 0 1.378514 5.832183 0.481989 66 1 0 1.921607 6.654405 0.030758 67 1 0 0.848332 6.924932 2.249341 68 1 0 -0.389158 5.051364 3.278134 69 1 0 -0.578722 2.872465 2.135024 70 1 0 2.797564 5.750941 -2.419882 71 1 0 3.268468 4.435886 -4.467619 72 1 0 2.460644 2.111143 -4.676756 73 1 0 1.198021 1.036306 -2.842946 74 7 0 2.076983 -0.018237 -0.019609 75 6 0 2.878282 -0.649576 -0.987813 76 6 0 2.503472 -1.346431 -2.131796 77 6 0 3.511732 -1.853488 -2.942841 78 6 0 4.864629 -1.664526 -2.629756 79 6 0 5.233203 -0.952139 -1.496865 80 6 0 4.236074 -0.435267 -0.667155 81 6 0 4.267450 0.355912 0.542332 82 6 0 2.927481 0.598751 0.914792 83 6 0 2.612298 1.310388 2.067281 84 6 0 3.661555 1.800120 2.835850 85 6 0 4.997148 1.580478 2.472468 86 6 0 5.306714 0.855297 1.330064 87 1 0 6.339150 0.674905 1.053908 88 1 0 5.792339 1.976018 3.093142 89 1 0 3.437740 2.360639 3.735953 90 1 0 1.587329 1.475601 2.367934 91 1 0 6.279136 -0.793863 -1.260759 92 1 0 5.626838 -2.073094 -3.282535 93 1 0 3.241753 -2.403677 -3.836615 94 1 0 1.464338 -1.488702 -2.393770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531752 0.0437415 0.0332355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.8684489034 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.8503408094 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000149 -0.000038 0.000575 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161406675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 5939. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 5939 5288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 5111. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 6004 5939. Error on total polarization charges = 0.09883 SCF Done: E(RB3LYP) = -2482.49741588 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013121 0.000069933 -0.000046340 2 6 -0.000140299 -0.000002988 0.000131328 3 6 0.000000979 0.000035337 -0.000062575 4 6 0.000048040 0.000010797 -0.000010467 5 6 0.000056711 0.000033328 0.000027024 6 6 -0.000078243 -0.000043447 0.000028464 7 7 0.000017814 0.000065481 -0.000101332 8 6 -0.000001029 -0.000028414 0.000031162 9 6 -0.000037084 0.000000983 0.000002647 10 6 0.000015748 -0.000013436 0.000000814 11 6 0.000000919 0.000006740 0.000008934 12 6 0.000001190 -0.000010209 0.000016419 13 6 0.000020103 0.000002753 0.000000246 14 6 -0.000001131 -0.000012447 0.000018687 15 6 -0.000029176 -0.000014826 0.000078347 16 6 -0.000037939 -0.000004526 -0.000066144 17 6 -0.000013052 0.000016440 -0.000006001 18 6 0.000006145 0.000008594 0.000012888 19 6 0.000009332 0.000008637 0.000002882 20 1 -0.000002906 0.000007565 0.000004379 21 1 0.000011110 0.000000211 0.000006051 22 1 0.000001289 -0.000012083 -0.000001356 23 1 0.000009155 -0.000003476 0.000039790 24 1 0.000008908 0.000000539 0.000011383 25 1 0.000001210 0.000006936 0.000007517 26 1 -0.000007479 -0.000001667 0.000001899 27 1 -0.000044631 0.000005926 0.000013845 28 6 -0.000040504 0.000061662 -0.000054021 29 7 0.000043453 -0.000026029 0.000006727 30 7 -0.000024350 -0.000038008 0.000009788 31 6 0.000013885 0.000058610 0.000017404 32 6 0.000007730 -0.000013234 -0.000001210 33 6 -0.000006343 -0.000004057 -0.000004394 34 6 0.000002684 -0.000007440 0.000001139 35 6 0.000001385 0.000002209 -0.000002699 36 6 -0.000013048 0.000003583 -0.000004212 37 6 -0.000012964 -0.000010041 0.000010311 38 6 0.000042843 -0.000022740 -0.000011734 39 6 0.000023692 -0.000008722 -0.000008258 40 6 0.000001433 0.000006117 0.000006115 41 6 -0.000002095 0.000008659 0.000007001 42 6 0.000003361 -0.000000375 -0.000006147 43 1 -0.000005430 0.000001913 0.000001400 44 1 -0.000003946 0.000003097 -0.000000649 45 1 0.000003074 0.000005099 -0.000002902 46 1 0.000008401 0.000004038 0.000002748 47 1 -0.000005114 -0.000000443 -0.000003083 48 1 -0.000004258 -0.000002575 0.000001843 49 1 0.000001360 -0.000005569 0.000003412 50 1 0.000001743 -0.000004963 -0.000002720 51 6 -0.000039392 -0.000036656 -0.000013905 52 7 0.000030261 0.000036812 0.000015537 53 7 0.000040948 -0.000030999 -0.000048047 54 6 -0.000016668 -0.000037352 -0.000036435 55 6 0.000029844 0.000088320 0.000065764 56 6 -0.000003864 -0.000008615 0.000017454 57 6 -0.000004017 0.000004216 -0.000004977 58 6 0.000002941 0.000000802 -0.000015138 59 6 -0.000009567 -0.000030555 0.000012510 60 6 0.000015300 -0.000010217 -0.000029255 61 6 0.000011686 0.000021649 -0.000044885 62 6 -0.000028737 -0.000003252 -0.000023016 63 6 0.000005920 -0.000008698 0.000000771 64 6 -0.000003556 0.000004354 -0.000003262 65 6 -0.000001753 0.000010175 -0.000000020 66 1 0.000004821 -0.000006449 -0.000005194 67 1 -0.000002114 -0.000006199 -0.000007153 68 1 -0.000004701 -0.000005473 -0.000002316 69 1 0.000023415 0.000008115 -0.000005843 70 1 0.000005075 -0.000007542 -0.000015630 71 1 0.000005881 -0.000006826 -0.000008542 72 1 -0.000005079 0.000001092 -0.000005271 73 1 -0.000019634 -0.000039587 -0.000093386 74 7 0.000030714 -0.000084720 0.000025498 75 6 -0.000023470 0.000034056 -0.000027279 76 6 0.000063072 -0.000029804 0.000044423 77 6 0.000000407 -0.000020748 -0.000011193 78 6 0.000002728 0.000013394 0.000007621 79 6 -0.000006798 0.000002635 0.000015626 80 6 -0.000011880 -0.000009198 -0.000014583 81 6 0.000004589 0.000029494 0.000011717 82 6 -0.000001622 -0.000011679 0.000028496 83 6 0.000011901 -0.000018947 -0.000005326 84 6 -0.000006373 -0.000003905 0.000006130 85 6 -0.000014561 -0.000003673 -0.000009761 86 6 -0.000007767 -0.000009661 0.000001386 87 1 0.000006243 -0.000007927 -0.000003547 88 1 0.000003574 -0.000008163 0.000002526 89 1 0.000003770 -0.000006488 0.000001132 90 1 0.000029738 0.000026170 0.000037958 91 1 0.000014182 -0.000001000 0.000004580 92 1 0.000008109 0.000004642 0.000005918 93 1 -0.000006451 0.000009285 0.000006651 94 1 -0.000002911 0.000015650 0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140299 RMS 0.000026549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166221 RMS 0.000026040 Search for a local minimum. Step number 72 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 72 DE= -4.80D-06 DEPred=-2.81D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4090D-02 5.0869D-02 Trust test= 1.71D+00 RLast= 1.70D-02 DXMaxT set to 5.09D-02 ITU= 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 ITU= 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 ITU= 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- -0.09723 0.00001 0.00139 0.00343 0.00380 Eigenvalues --- 0.00710 0.00843 0.01018 0.01163 0.01246 Eigenvalues --- 0.01355 0.01468 0.01541 0.01619 0.01633 Eigenvalues --- 0.01724 0.01744 0.01764 0.01784 0.01796 Eigenvalues --- 0.01837 0.01880 0.01883 0.01898 0.01902 Eigenvalues --- 0.01917 0.01928 0.01938 0.01952 0.01955 Eigenvalues --- 0.01965 0.01974 0.02005 0.02023 0.02037 Eigenvalues --- 0.02051 0.02068 0.02103 0.02116 0.02119 Eigenvalues --- 0.02121 0.02124 0.02124 0.02127 0.02129 Eigenvalues --- 0.02136 0.02138 0.02145 0.02151 0.02153 Eigenvalues --- 0.02156 0.02156 0.02157 0.02158 0.02159 Eigenvalues --- 0.02159 0.02160 0.02162 0.02163 0.02164 Eigenvalues --- 0.02166 0.02168 0.02177 0.02183 0.02187 Eigenvalues --- 0.02191 0.02194 0.02195 0.02197 0.02198 Eigenvalues --- 0.02201 0.02205 0.02205 0.02207 0.02208 Eigenvalues --- 0.02210 0.02213 0.02216 0.02216 0.02235 Eigenvalues --- 0.02258 0.02272 0.02311 0.02454 0.02517 Eigenvalues --- 0.02773 0.03712 0.04859 0.04990 0.05128 Eigenvalues --- 0.05597 0.06110 0.07408 0.10258 0.12060 Eigenvalues --- 0.12902 0.14803 0.15263 0.15689 0.15779 Eigenvalues --- 0.15869 0.15940 0.15977 0.15981 0.15990 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16007 0.16009 0.16024 0.16036 0.16041 Eigenvalues --- 0.16086 0.17643 0.18467 0.20317 0.20806 Eigenvalues --- 0.21147 0.21849 0.21964 0.21987 0.21999 Eigenvalues --- 0.22002 0.22005 0.22036 0.22166 0.22518 Eigenvalues --- 0.22542 0.22595 0.22598 0.22621 0.22715 Eigenvalues --- 0.22907 0.23050 0.23626 0.23733 0.24161 Eigenvalues --- 0.24322 0.24432 0.24502 0.24514 0.24592 Eigenvalues --- 0.24732 0.24786 0.24880 0.24915 0.24940 Eigenvalues --- 0.25005 0.25089 0.25113 0.25340 0.25505 Eigenvalues --- 0.25751 0.26560 0.27996 0.30888 0.32865 Eigenvalues --- 0.33939 0.34959 0.35187 0.35347 0.35548 Eigenvalues --- 0.35565 0.35570 0.35571 0.35573 0.35577 Eigenvalues --- 0.35580 0.35582 0.35582 0.35583 0.35583 Eigenvalues --- 0.35586 0.35588 0.35590 0.35593 0.35598 Eigenvalues --- 0.35603 0.35604 0.35606 0.35609 0.35610 Eigenvalues --- 0.35610 0.35610 0.35627 0.35699 0.35703 Eigenvalues --- 0.35726 0.35831 0.35909 0.36039 0.36093 Eigenvalues --- 0.36301 0.36461 0.36649 0.37603 0.38053 Eigenvalues --- 0.38418 0.39509 0.39843 0.40177 0.40661 Eigenvalues --- 0.40864 0.40965 0.41024 0.41345 0.41484 Eigenvalues --- 0.41866 0.42175 0.42405 0.42439 0.42642 Eigenvalues --- 0.42772 0.42819 0.42839 0.42877 0.42973 Eigenvalues --- 0.42982 0.43230 0.43460 0.43640 0.43804 Eigenvalues --- 0.43883 0.43901 0.44325 0.44465 0.44536 Eigenvalues --- 0.44547 0.44623 0.44656 0.44727 0.44941 Eigenvalues --- 0.45060 0.45311 0.46009 0.46037 0.46103 Eigenvalues --- 0.46154 0.46295 0.46313 0.46323 0.46378 Eigenvalues --- 0.46706 0.46775 0.46932 0.46990 0.47008 Eigenvalues --- 0.47040 0.47055 0.47106 0.47208 0.47298 Eigenvalues --- 0.47382 0.47424 0.47437 0.47459 0.47533 Eigenvalues --- 0.47576 0.48809 0.59443 0.64425 1.26610 Eigenvalues --- 1.34645 Eigenvalue 2 is 1.30D-05 Eigenvector: D2 D18 D23 D24 D12 1 0.26332 -0.20772 -0.18483 -0.18083 -0.17461 D4 D5 A178 D14 D37 1 0.16846 -0.14625 0.14380 0.14129 -0.13485 Use linear search instead of GDIIS. RFO step: Lambda=-9.72308507D-02 EMin=-9.72308072D-02 I= 1 Eig= -9.72D-02 Dot1= -8.05D-06 I= 1 Stepn= -1.27D-01 RXN= 1.27D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.05D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.27D-01 in eigenvector direction(s). Step.Grad= 2.34D-06. Quartic linear search produced a step of 0.05711. Maximum step size ( 0.051) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06425072 RMS(Int)= 0.00045280 Iteration 2 RMS(Cart)= 0.00131287 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66694 -0.00010 -0.00000 0.02307 0.02307 2.69001 R2 2.66745 -0.00010 -0.00002 0.00104 0.00102 2.66847 R3 2.67089 -0.00010 -0.00001 -0.00242 -0.00243 2.66846 R4 2.66078 0.00004 -0.00003 -0.00640 -0.00642 2.65435 R5 2.66632 -0.00012 0.00003 -0.01683 -0.01680 2.64952 R6 2.64036 0.00005 -0.00000 0.00273 0.00274 2.64309 R7 2.70285 -0.00000 0.00000 -0.00668 -0.00667 2.69618 R8 2.64040 0.00001 -0.00000 0.00177 0.00176 2.64217 R9 2.66669 0.00003 0.00001 0.01256 0.01257 2.67925 R10 2.66012 0.00009 -0.00003 -0.00488 -0.00491 2.65521 R11 2.70271 -0.00002 -0.00000 -0.00702 -0.00702 2.69569 R12 2.66536 -0.00001 0.00001 -0.01483 -0.01482 2.65053 R13 2.65913 0.00005 -0.00003 -0.00492 -0.00496 2.65418 R14 2.65535 -0.00004 -0.00000 0.00728 0.00728 2.66262 R15 2.62971 -0.00001 0.00000 -0.00515 -0.00515 2.62457 R16 2.66732 0.00001 0.00001 -0.00422 -0.00421 2.66311 R17 2.62652 0.00001 -0.00000 0.00041 0.00041 2.62693 R18 2.04524 -0.00001 -0.00000 0.00552 0.00552 2.05076 R19 2.64850 -0.00002 0.00000 -0.00055 -0.00055 2.64795 R20 2.04784 -0.00001 -0.00000 0.00029 0.00029 2.04813 R21 2.62343 -0.00001 0.00000 0.00069 0.00068 2.62412 R22 2.04741 -0.00000 -0.00000 0.00044 0.00044 2.04785 R23 2.63857 0.00001 -0.00000 -0.00001 -0.00001 2.63855 R24 2.04806 -0.00001 -0.00000 0.00069 0.00069 2.04875 R25 2.73407 0.00001 -0.00000 0.00018 0.00018 2.73424 R26 2.66730 -0.00002 -0.00000 0.00391 0.00391 2.67122 R27 2.63841 -0.00000 0.00000 0.00004 0.00004 2.63845 R28 2.62649 0.00003 -0.00000 0.00578 0.00578 2.63227 R29 2.62702 -0.00002 0.00001 0.00054 0.00054 2.62756 R30 2.04336 0.00000 0.00001 0.00107 0.00108 2.04444 R31 2.64834 -0.00002 -0.00000 -0.00118 -0.00119 2.64716 R32 2.04780 -0.00000 0.00000 0.00049 0.00049 2.04829 R33 2.62420 0.00001 0.00000 -0.00098 -0.00098 2.62321 R34 2.04749 -0.00001 -0.00000 0.00043 0.00043 2.04792 R35 2.04804 -0.00001 -0.00000 0.00100 0.00100 2.04904 R36 2.17591 0.00004 -0.00002 0.00083 0.00081 2.17672 R37 2.64809 0.00001 -0.00001 -0.00068 -0.00069 2.64739 R38 2.64821 0.00005 -0.00002 0.00466 0.00465 2.65286 R39 2.62860 -0.00001 -0.00001 0.00042 0.00041 2.62902 R40 2.66959 -0.00000 0.00000 0.00150 0.00150 2.67109 R41 2.62720 -0.00001 -0.00000 0.00019 0.00018 2.62738 R42 2.04603 -0.00000 -0.00000 0.00115 0.00115 2.04718 R43 2.64943 -0.00000 0.00000 -0.00042 -0.00042 2.64901 R44 2.04788 -0.00001 -0.00000 0.00067 0.00067 2.04855 R45 2.62441 -0.00001 -0.00000 -0.00126 -0.00126 2.62315 R46 2.04743 -0.00001 -0.00000 0.00046 0.00046 2.04789 R47 2.63894 -0.00001 -0.00000 0.00016 0.00016 2.63910 R48 2.04813 -0.00000 -0.00000 0.00069 0.00069 2.04882 R49 2.73597 -0.00001 -0.00000 -0.00355 -0.00356 2.73241 R50 2.66945 -0.00002 0.00000 0.00173 0.00173 2.67118 R51 2.63898 0.00000 -0.00000 0.00049 0.00049 2.63947 R52 2.62873 0.00000 -0.00001 0.00290 0.00289 2.63162 R53 2.62717 -0.00001 -0.00000 0.00008 0.00008 2.62725 R54 2.04608 -0.00001 -0.00000 0.00011 0.00011 2.04620 R55 2.64948 -0.00002 0.00000 -0.00136 -0.00136 2.64812 R56 2.04788 -0.00000 -0.00000 0.00072 0.00071 2.04859 R57 2.62442 -0.00000 -0.00000 -0.00086 -0.00086 2.62356 R58 2.04742 -0.00000 -0.00000 0.00056 0.00056 2.04798 R59 2.04814 -0.00001 -0.00000 0.00073 0.00073 2.04886 R60 2.17591 0.00005 -0.00002 0.00063 0.00061 2.17652 R61 2.65529 -0.00008 -0.00002 -0.00869 -0.00871 2.64658 R62 2.65933 0.00004 -0.00003 0.00084 0.00081 2.66014 R63 2.62628 -0.00005 -0.00003 -0.00633 -0.00635 2.61992 R64 2.66772 -0.00005 -0.00001 -0.00629 -0.00630 2.66142 R65 2.62698 -0.00001 0.00001 -0.00146 -0.00145 2.62553 R66 2.04249 0.00003 -0.00001 0.00957 0.00956 2.05204 R67 2.64819 0.00001 0.00000 0.00403 0.00403 2.65221 R68 2.04781 -0.00000 0.00000 0.00036 0.00036 2.04817 R69 2.62411 0.00002 0.00000 0.00227 0.00227 2.62637 R70 2.04749 -0.00001 -0.00000 0.00045 0.00045 2.04793 R71 2.63838 -0.00002 0.00000 -0.00106 -0.00106 2.63732 R72 2.04808 -0.00001 -0.00000 0.00080 0.00079 2.04887 R73 2.73374 0.00003 -0.00001 0.00062 0.00061 2.73435 R74 2.66699 -0.00001 0.00000 0.00269 0.00270 2.66969 R75 2.63858 -0.00000 -0.00000 -0.00096 -0.00096 2.63761 R76 2.62956 0.00001 -0.00001 0.00228 0.00228 2.63184 R77 2.62669 -0.00001 -0.00000 0.00026 0.00026 2.62695 R78 2.04531 0.00001 -0.00001 0.00247 0.00246 2.04777 R79 2.64838 0.00000 0.00000 0.00126 0.00126 2.64965 R80 2.04782 -0.00000 -0.00000 0.00061 0.00061 2.04843 R81 2.62346 -0.00000 -0.00000 0.00089 0.00089 2.62435 R82 2.04741 -0.00000 -0.00000 0.00056 0.00056 2.04797 R83 2.04807 -0.00001 -0.00000 0.00084 0.00084 2.04891 R84 2.65780 -0.00003 -0.00004 -0.00012 -0.00017 2.65763 R85 2.65715 -0.00008 -0.00001 0.00187 0.00184 2.65899 R86 2.62855 0.00005 -0.00001 0.00386 0.00384 2.63239 R87 2.66736 -0.00001 -0.00000 0.00035 0.00035 2.66771 R88 2.62630 -0.00000 -0.00000 0.00073 0.00073 2.62703 R89 2.04289 -0.00000 0.00000 0.00252 0.00252 2.04541 R90 2.64835 0.00000 0.00000 -0.00112 -0.00111 2.64725 R91 2.04792 -0.00000 -0.00000 0.00022 0.00022 2.04813 R92 2.62310 0.00001 0.00000 0.00067 0.00067 2.62378 R93 2.04755 -0.00000 -0.00000 0.00051 0.00051 2.04806 R94 2.63875 0.00000 0.00000 0.00029 0.00029 2.63904 R95 2.04822 -0.00001 -0.00000 0.00076 0.00076 2.04898 R96 2.73182 0.00002 -0.00000 0.00025 0.00026 2.73208 R97 2.66794 -0.00000 0.00001 0.00312 0.00312 2.67106 R98 2.63884 -0.00000 0.00000 0.00047 0.00047 2.63931 R99 2.62801 -0.00003 -0.00001 0.00197 0.00196 2.62997 R100 2.62630 0.00000 -0.00000 0.00142 0.00142 2.62771 R101 2.04252 0.00002 -0.00000 0.00028 0.00028 2.04280 R102 2.64838 0.00002 0.00000 -0.00093 -0.00093 2.64745 R103 2.04794 -0.00000 -0.00000 0.00003 0.00003 2.04798 R104 2.62312 0.00001 -0.00000 -0.00198 -0.00199 2.62113 R105 2.04756 -0.00001 -0.00000 0.00047 0.00047 2.04803 R106 2.04818 -0.00001 -0.00000 0.00123 0.00122 2.04940 A1 2.07971 0.00006 -0.00001 0.00052 0.00050 2.08020 A2 2.10265 0.00006 -0.00001 0.01751 0.01749 2.12015 A3 2.10081 -0.00012 0.00002 -0.01798 -0.01797 2.08284 A4 2.09023 0.00000 0.00001 -0.00103 -0.00104 2.08919 A5 2.12610 -0.00003 0.00002 0.00814 0.00814 2.13424 A6 2.06649 0.00003 -0.00002 -0.00737 -0.00740 2.05909 A7 2.11646 -0.00001 -0.00001 -0.00475 -0.00476 2.11171 A8 2.09322 -0.00000 -0.00001 0.00437 0.00436 2.09758 A9 2.07200 0.00001 0.00002 0.00019 0.00021 2.07221 A10 2.07181 -0.00004 0.00000 0.00623 0.00622 2.07803 A11 2.10597 0.00006 -0.00000 -0.00083 -0.00082 2.10514 A12 2.10541 -0.00002 -0.00000 -0.00540 -0.00540 2.10001 A13 2.11568 0.00001 -0.00001 0.00187 0.00185 2.11753 A14 2.07211 -0.00005 0.00002 -0.00876 -0.00874 2.06337 A15 2.09392 0.00004 -0.00000 0.00706 0.00706 2.10098 A16 2.09126 -0.00003 0.00001 -0.00319 -0.00319 2.08807 A17 2.12290 -0.00014 -0.00002 0.00474 0.00472 2.12762 A18 2.06845 0.00017 0.00001 -0.00141 -0.00140 2.06706 A19 2.19800 0.00010 0.00004 -0.02961 -0.02956 2.16844 A20 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0.00000 -0.00000 0.00287 0.00286 0.00464 D134 -3.13482 0.00000 -0.00005 0.00193 0.00188 -3.13294 D135 -3.13443 0.00000 -0.00005 -0.00041 -0.00046 -3.13489 D136 0.01216 0.00000 -0.00010 -0.00135 -0.00144 0.01072 D137 -0.00177 -0.00000 -0.00001 -0.00168 -0.00169 -0.00346 D138 -3.13040 -0.00000 -0.00007 -0.00347 -0.00353 -3.13393 D139 3.13568 -0.00000 0.00003 -0.00091 -0.00088 3.13479 D140 0.00705 -0.00000 -0.00003 -0.00269 -0.00272 0.00433 D141 3.13493 -0.00000 0.00006 0.00062 0.00068 3.13560 D142 -0.00514 0.00000 0.00005 0.00138 0.00143 -0.00371 D143 -0.00119 -0.00000 0.00001 -0.00041 -0.00040 -0.00159 D144 -3.14126 -0.00000 0.00000 0.00036 0.00036 -3.14090 D145 -3.13385 0.00000 -0.00004 0.00184 0.00180 -3.13205 D146 0.00682 -0.00000 -0.00003 -0.00274 -0.00278 0.00404 D147 -0.00811 0.00000 0.00003 0.00396 0.00399 -0.00412 D148 3.13255 -0.00000 0.00004 -0.00062 -0.00059 3.13197 D149 0.00357 -0.00000 -0.00001 -0.00225 -0.00227 0.00130 D150 -3.13977 -0.00000 -0.00001 -0.00279 -0.00280 3.14062 D151 -3.13710 0.00000 -0.00002 0.00230 0.00227 -3.13483 D152 0.00275 0.00000 -0.00002 0.00176 0.00173 0.00448 D153 0.00203 -0.00000 -0.00001 -0.00071 -0.00072 0.00131 D154 3.14116 0.00000 0.00000 0.00023 0.00023 3.14139 D155 -3.13782 -0.00000 -0.00002 -0.00016 -0.00018 -3.13800 D156 0.00131 0.00000 -0.00001 0.00078 0.00077 0.00208 D157 -0.00320 0.00000 0.00001 0.00205 0.00206 -0.00114 D158 3.13687 0.00000 0.00002 0.00129 0.00131 3.13817 D159 3.14086 0.00000 0.00000 0.00111 0.00111 -3.14122 D160 -0.00226 -0.00000 0.00001 0.00034 0.00035 -0.00191 D161 -0.03272 -0.00000 0.00003 0.00300 0.00288 -0.02985 D162 3.05901 0.00001 0.00004 0.00363 0.00348 3.06250 D163 -3.05713 -0.00002 0.00004 -0.00837 -0.00832 -3.06544 D164 0.03461 -0.00001 0.00006 -0.00774 -0.00771 0.02690 D165 -3.06262 0.00000 -0.00003 -0.00138 -0.00163 -3.06424 D166 0.09766 -0.00001 -0.00011 0.00091 0.00063 0.09829 D167 -0.03748 0.00001 -0.00005 0.00521 0.00518 -0.03230 D168 3.12280 0.00000 -0.00013 0.00751 0.00743 3.13023 D169 3.11701 0.00001 0.00002 -0.00106 -0.00106 3.11595 D170 -0.02165 -0.00003 0.00009 -0.00840 -0.00831 -0.02996 D171 0.03094 -0.00000 0.00000 -0.00147 -0.00145 0.02949 D172 -3.10772 -0.00004 0.00008 -0.00881 -0.00870 -3.11642 D173 -3.12962 0.00000 -0.00002 0.00170 0.00170 -3.12792 D174 -0.01847 0.00001 -0.00004 0.00740 0.00734 -0.01113 D175 -0.03339 0.00001 -0.00000 0.00170 0.00168 -0.03170 D176 3.07776 0.00001 -0.00003 0.00740 0.00733 3.08509 D177 -0.00801 -0.00000 0.00000 -0.00015 -0.00017 -0.00818 D178 3.13732 -0.00001 0.00003 -0.00303 -0.00302 3.13430 D179 3.13067 0.00003 -0.00007 0.00712 0.00707 3.13774 D180 -0.00718 0.00002 -0.00005 0.00425 0.00422 -0.00297 D181 -0.01261 0.00001 -0.00001 0.00177 0.00176 -0.01085 D182 3.14075 -0.00000 -0.00000 -0.00220 -0.00221 3.13855 D183 3.12523 0.00002 -0.00003 0.00465 0.00462 3.12985 D184 -0.00459 0.00001 -0.00003 0.00068 0.00066 -0.00394 D185 0.01042 -0.00000 0.00001 -0.00150 -0.00149 0.00893 D186 -3.12020 -0.00001 0.00001 -0.00342 -0.00339 -3.12359 D187 3.14021 0.00001 0.00000 0.00250 0.00250 -3.14047 D188 0.00959 0.00000 0.00001 0.00058 0.00060 0.01019 D189 0.01187 -0.00001 -0.00000 -0.00032 -0.00032 0.01155 D190 -3.08971 -0.00001 0.00002 -0.00772 -0.00766 -3.09737 D191 -3.14068 0.00000 -0.00001 0.00160 0.00159 -3.13908 D192 0.04093 -0.00000 0.00002 -0.00579 -0.00575 0.03518 D193 -0.00450 0.00000 0.00001 -0.00417 -0.00414 -0.00864 D194 -3.13888 -0.00000 0.00004 -0.00498 -0.00493 3.13938 D195 3.10066 0.00001 -0.00002 0.00251 0.00251 3.10317 D196 -0.03372 0.00000 0.00001 0.00170 0.00172 -0.03200 D197 0.02578 -0.00001 0.00003 -0.00073 -0.00072 0.02506 D198 -3.13275 -0.00000 0.00010 -0.00273 -0.00267 -3.13542 D199 -3.12186 -0.00001 0.00000 -0.00007 -0.00008 -3.12193 D200 0.00280 -0.00000 0.00007 -0.00208 -0.00203 0.00077 D201 3.12797 0.00000 -0.00006 0.00353 0.00348 3.13146 D202 -0.01122 0.00000 -0.00004 0.00108 0.00105 -0.01017 D203 -0.00569 0.00000 -0.00003 0.00264 0.00262 -0.00307 D204 3.13830 0.00000 -0.00001 0.00019 0.00019 3.13849 D205 3.12355 0.00001 0.00003 -0.00200 -0.00199 3.12156 D206 -0.01760 -0.00001 -0.00001 -0.00932 -0.00937 -0.02697 D207 0.00276 -0.00000 -0.00006 0.00062 0.00058 0.00334 D208 -3.13839 -0.00001 -0.00009 -0.00670 -0.00679 3.13800 D209 -0.00544 -0.00000 0.00001 0.00021 0.00021 -0.00524 D210 3.13688 -0.00000 0.00002 -0.00078 -0.00076 3.13612 D211 3.13571 0.00001 0.00004 0.00745 0.00747 -3.14001 D212 -0.00515 0.00001 0.00005 0.00646 0.00649 0.00134 D213 0.00260 0.00000 0.00003 0.00042 0.00045 0.00304 D214 -3.13961 0.00000 0.00001 0.00043 0.00044 -3.13917 D215 -3.13973 0.00000 0.00002 0.00142 0.00143 -3.13831 D216 0.00125 0.00000 0.00000 0.00142 0.00142 0.00267 D217 0.00310 -0.00000 -0.00002 -0.00185 -0.00186 0.00124 D218 -3.14090 -0.00000 -0.00005 0.00060 0.00057 -3.14033 D219 -3.13788 -0.00000 0.00000 -0.00186 -0.00185 -3.13974 D220 0.00130 -0.00000 -0.00002 0.00060 0.00058 0.00188 D221 0.03751 0.00000 -0.00008 0.01078 0.01068 0.04819 D222 3.13744 0.00000 -0.00007 0.01183 0.01173 -3.13401 D223 -3.09838 0.00001 0.00005 0.01693 0.01700 -3.08138 D224 0.00155 0.00001 0.00006 0.01798 0.01805 0.01960 D225 -3.13889 -0.00001 0.00008 -0.01107 -0.01101 3.13328 D226 0.03925 -0.00001 0.00001 -0.00745 -0.00746 0.03178 D227 -0.00304 -0.00002 -0.00006 -0.01722 -0.01727 -0.02031 D228 -3.10809 -0.00002 -0.00012 -0.01360 -0.01372 -3.12181 D229 3.11787 0.00000 0.00004 0.00490 0.00494 3.12282 D230 -0.01670 0.00001 -0.00002 0.00432 0.00430 -0.01240 D231 0.02251 0.00000 0.00002 0.00385 0.00388 0.02639 D232 -3.11207 0.00001 -0.00003 0.00326 0.00324 -3.10883 D233 -3.12561 0.00000 -0.00004 -0.00561 -0.00566 -3.13127 D234 0.00049 -0.00000 -0.00005 -0.01178 -0.01182 -0.01133 D235 -0.02166 0.00000 -0.00003 -0.00486 -0.00490 -0.02656 D236 3.10445 -0.00000 -0.00003 -0.01103 -0.01106 3.09339 D237 -0.00785 -0.00000 -0.00000 -0.00147 -0.00147 -0.00932 D238 3.13663 0.00001 -0.00002 0.00083 0.00082 3.13744 D239 3.12680 -0.00001 0.00006 -0.00092 -0.00085 3.12595 D240 -0.01190 -0.00000 0.00004 0.00138 0.00143 -0.01048 D241 -0.00784 0.00001 -0.00001 0.00017 0.00015 -0.00769 D242 3.14101 0.00001 -0.00001 0.00340 0.00339 -3.13879 D243 3.13086 -0.00000 0.00000 -0.00215 -0.00214 3.12872 D244 -0.00349 -0.00000 0.00001 0.00109 0.00110 -0.00238 D245 0.00892 -0.00000 0.00001 -0.00110 -0.00110 0.00783 D246 -3.12715 0.00000 0.00000 0.00572 0.00571 -3.12144 D247 -3.13994 -0.00000 -0.00000 -0.00434 -0.00434 3.13890 D248 0.00717 0.00000 -0.00001 0.00248 0.00247 0.00964 D249 0.00543 -0.00000 0.00002 0.00336 0.00337 0.00880 D250 -3.11587 0.00001 0.00002 0.01149 0.01151 -3.10436 D251 3.14151 -0.00000 0.00002 -0.00345 -0.00344 3.13807 D252 0.02022 0.00000 0.00003 0.00468 0.00470 0.02491 D253 -0.00233 -0.00001 0.00001 0.00117 0.00118 -0.00114 D254 3.12570 -0.00001 0.00008 0.00117 0.00125 3.12695 D255 3.12082 -0.00001 0.00001 -0.00625 -0.00626 3.11457 D256 -0.03433 -0.00001 0.00007 -0.00625 -0.00619 -0.04052 D257 0.00331 0.00002 0.00003 0.00986 0.00987 0.01318 D258 3.11193 0.00002 0.00009 0.00653 0.00661 3.11853 D259 -3.12689 0.00002 -0.00003 0.00981 0.00977 -3.11711 D260 -0.01827 0.00002 0.00003 0.00648 0.00651 -0.01176 D261 -3.12270 -0.00001 -0.00008 -0.00082 -0.00090 -3.12359 D262 0.01475 -0.00001 -0.00005 -0.00341 -0.00346 0.01129 D263 0.00397 -0.00001 -0.00001 -0.00080 -0.00080 0.00317 D264 3.14141 -0.00001 0.00002 -0.00339 -0.00336 3.13805 D265 3.12063 -0.00001 0.00004 -0.01040 -0.01036 3.11028 D266 -0.01257 -0.00002 0.00005 -0.01506 -0.01502 -0.02759 D267 0.01958 -0.00002 -0.00003 -0.00630 -0.00633 0.01325 D268 -3.11363 -0.00003 -0.00003 -0.01096 -0.01099 -3.12462 D269 -0.00720 0.00000 0.00002 0.00062 0.00063 -0.00657 D270 3.13760 0.00000 0.00002 0.00252 0.00254 3.14014 D271 3.12610 0.00001 0.00001 0.00526 0.00526 3.13135 D272 -0.01229 0.00001 0.00001 0.00716 0.00716 -0.00513 D273 -0.00665 0.00001 0.00000 0.00500 0.00499 -0.00165 D274 3.14125 0.00000 -0.00001 0.00239 0.00237 -3.13957 D275 3.13172 0.00001 0.00001 0.00309 0.00309 3.13481 D276 -0.00357 0.00000 -0.00001 0.00048 0.00047 -0.00310 D277 0.00816 -0.00001 -0.00001 -0.00481 -0.00481 0.00335 D278 -3.12927 -0.00001 -0.00004 -0.00223 -0.00226 -3.13154 D279 -3.13975 0.00000 0.00001 -0.00218 -0.00218 3.14126 D280 0.00600 0.00000 -0.00003 0.00040 0.00037 0.00637 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.261638 0.001800 NO RMS Displacement 0.064679 0.001200 NO Predicted change in Energy=-7.940862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677203 0.020716 0.015160 2 6 0 -0.051883 1.228103 -0.177120 3 6 0 -1.456088 1.198061 -0.193745 4 6 0 -2.153707 0.007226 0.033189 5 6 0 -1.433253 -1.167637 0.268848 6 6 0 -0.028629 -1.182157 0.236316 7 7 0 0.632142 -2.398073 0.464835 8 6 0 0.536844 -3.519455 -0.375476 9 6 0 -0.093928 -3.639169 -1.607032 10 6 0 -0.017634 -4.868997 -2.250553 11 6 0 0.674982 -5.947055 -1.683514 12 6 0 1.305152 -5.815142 -0.453165 13 6 0 1.237239 -4.590678 0.214385 14 6 0 1.751035 -4.117972 1.481698 15 6 0 1.352801 -2.768502 1.617533 16 6 0 1.623403 -2.038869 2.772819 17 6 0 2.338985 -2.671450 3.783325 18 6 0 2.766979 -3.998903 3.653054 19 6 0 2.471817 -4.728724 2.509732 20 1 0 2.786780 -5.762489 2.421143 21 1 0 3.324552 -4.463372 4.457920 22 1 0 2.565275 -2.123173 4.690541 23 1 0 1.288449 -1.017132 2.892425 24 1 0 1.841415 -6.649077 -0.014576 25 1 0 0.716799 -6.891968 -2.212422 26 1 0 -0.504121 -4.991384 -3.211295 27 1 0 -0.628806 -2.808556 -2.056126 28 6 0 -2.159083 -2.346604 0.612504 29 7 0 -2.752576 -3.288955 0.906694 30 7 0 -3.571320 -0.012588 0.021584 31 6 0 -4.402813 0.389576 1.074920 32 6 0 -4.059231 0.871449 2.333981 33 6 0 -5.095502 1.192833 3.203423 34 6 0 -6.437338 1.036940 2.828979 35 6 0 -6.770792 0.552784 1.571498 36 6 0 -5.749207 0.222434 0.678418 37 6 0 -5.733487 -0.296643 -0.671036 38 6 0 -4.377912 -0.433548 -1.047503 39 6 0 -4.007389 -0.905201 -2.304316 40 6 0 -5.023972 -1.247090 -3.188934 41 6 0 -6.373561 -1.121574 -2.833177 42 6 0 -6.734892 -0.647580 -1.579293 43 1 0 -7.780405 -0.549171 -1.309600 44 1 0 -7.141670 -1.396699 -3.546492 45 1 0 -4.764266 -1.616232 -4.174576 46 1 0 -2.967714 -1.000164 -2.591567 47 1 0 -7.809968 0.431520 1.287113 48 1 0 -7.221316 1.296755 3.530599 49 1 0 -4.857834 1.570616 4.191323 50 1 0 -3.025092 0.991154 2.633662 51 6 0 -2.194902 2.374116 -0.520359 52 7 0 -2.794907 3.312164 -0.814671 53 7 0 0.582366 2.458438 -0.400272 54 6 0 1.264221 2.791459 -1.577388 55 6 0 1.481784 2.015243 -2.705338 56 6 0 2.170042 2.599642 -3.761337 57 6 0 2.619674 3.927490 -3.694701 58 6 0 2.374701 4.701571 -2.566704 59 6 0 1.683164 4.133590 -1.495770 60 6 0 1.225387 4.645473 -0.222153 61 6 0 0.531854 3.598169 0.424374 62 6 0 -0.046284 3.767662 1.680027 63 6 0 0.078931 5.014823 2.281150 64 6 0 0.765557 6.065058 1.655429 65 6 0 1.341745 5.887254 0.404426 66 1 0 1.874192 6.697499 -0.080931 67 1 0 0.845506 7.023725 2.154489 68 1 0 -0.367159 5.172679 3.256393 69 1 0 -0.582116 2.968783 2.178969 70 1 0 2.706863 5.732613 -2.520373 71 1 0 3.156332 4.354071 -4.534033 72 1 0 2.359820 2.012936 -4.652672 73 1 0 1.131010 0.988953 -2.758770 74 7 0 2.088916 -0.000084 -0.010008 75 6 0 2.889137 -0.608412 -0.993584 76 6 0 2.508242 -1.264937 -2.161634 77 6 0 3.515486 -1.761776 -2.980886 78 6 0 4.867908 -1.600353 -2.653302 79 6 0 5.241138 -0.927054 -1.497817 80 6 0 4.247330 -0.419130 -0.658396 81 6 0 4.280501 0.346159 0.567751 82 6 0 2.939771 0.598609 0.937346 83 6 0 2.623096 1.296899 2.098808 84 6 0 3.674494 1.757030 2.883922 85 6 0 5.009135 1.522470 2.528343 86 6 0 5.318543 0.817266 1.374721 87 1 0 6.352471 0.629174 1.106869 88 1 0 5.805764 1.892921 3.162936 89 1 0 3.453423 2.304696 3.792595 90 1 0 1.599200 1.479116 2.393776 91 1 0 6.288952 -0.787471 -1.256473 92 1 0 5.629095 -1.997357 -3.314796 93 1 0 3.245028 -2.280049 -3.893533 94 1 0 1.466414 -1.382180 -2.430713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531884 0.0437369 0.0332665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.1276659152 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.1095590566 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.75D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.001832 -0.003465 -0.002960 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159782412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3744 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-14 for 2486 2478. Error on total polarization charges = 0.09894 SCF Done: E(RB3LYP) = -2482.49626182 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004386459 0.002682015 -0.000316245 2 6 -0.002277044 -0.008413035 -0.004465376 3 6 0.001672291 -0.005308357 -0.001657202 4 6 0.003908800 -0.000503308 0.000454001 5 6 0.003454429 0.003382568 0.001123895 6 6 0.000136459 0.007251113 -0.001318203 7 7 -0.002337168 -0.002994395 -0.001365884 8 6 -0.001221817 0.000526787 -0.001203080 9 6 0.001323899 0.000139853 0.002317461 10 6 0.000403407 0.000422771 0.000546104 11 6 -0.000103582 -0.000342161 -0.000117744 12 6 -0.000385141 -0.000351565 -0.000304526 13 6 -0.000145121 -0.001156677 0.000145429 14 6 -0.000108659 0.001092454 -0.000261155 15 6 0.000639681 0.000049875 0.000148122 16 6 0.000912756 -0.000551879 0.001591183 17 6 0.000140318 0.000286482 0.000174457 18 6 -0.000242402 -0.000245055 -0.000167605 19 6 -0.000088544 -0.000677037 0.000166026 20 1 0.000179691 0.000301149 0.000180267 21 1 0.000103660 0.000202903 0.000029565 22 1 0.000051939 -0.000069318 0.000155220 23 1 -0.000106341 -0.000819968 0.000698457 24 1 0.000147317 0.000080681 0.000246863 25 1 -0.000011572 0.000131732 -0.000097736 26 1 -0.000068328 -0.000154093 -0.000106929 27 1 -0.000986342 -0.001890688 -0.000505557 28 6 0.001147447 -0.003391956 -0.000596800 29 7 -0.000320738 0.000724845 -0.000112832 30 7 -0.002686441 0.000042111 0.000704789 31 6 0.000442455 0.000379604 -0.000026824 32 6 -0.000398497 -0.000131334 -0.000428418 33 6 -0.000190004 0.000139619 -0.000262259 34 6 -0.000002600 0.000169467 -0.000299585 35 6 0.000555895 -0.000217379 0.000453022 36 6 -0.000422222 0.000672125 -0.001034821 37 6 -0.000700975 -0.000633725 0.000826211 38 6 -0.000311367 -0.000219868 0.000220649 39 6 -0.000479912 0.000740751 -0.000721548 40 6 -0.000397507 -0.000080518 0.000182212 41 6 0.000334032 -0.000083942 -0.000006731 42 6 0.000521338 0.000146083 -0.000259492 43 1 -0.000269861 0.000031236 -0.000082279 44 1 -0.000152555 0.000058039 -0.000132853 45 1 -0.000053713 0.000074163 -0.000272542 46 1 -0.000052983 0.000061163 -0.000322146 47 1 -0.000245608 -0.000021866 0.000047045 48 1 -0.000169272 -0.000035611 0.000065151 49 1 -0.000008690 -0.000082327 0.000226413 50 1 0.000308292 -0.000055865 0.000250152 51 6 0.000905466 0.002412221 0.001264891 52 7 -0.000111305 -0.000470717 -0.000489423 53 7 -0.003386256 0.000240140 -0.000149640 54 6 0.000032979 0.001249634 -0.001325029 55 6 0.000338294 -0.002924103 0.001794371 56 6 -0.000711955 0.000497241 0.001055503 57 6 0.000482875 -0.000734898 -0.000695669 58 6 -0.000387888 0.000099972 0.000850385 59 6 -0.001076601 0.001647426 0.000151977 60 6 0.000393846 -0.000134528 -0.000036607 61 6 -0.000349377 -0.000233240 0.000228716 62 6 -0.000122014 -0.000410253 0.000812122 63 6 0.000046201 0.000330403 -0.000284323 64 6 0.000046123 -0.000107589 -0.000006843 65 6 0.000090914 -0.000042930 -0.000521413 66 1 0.000235598 -0.000115181 -0.000316347 67 1 0.000076080 -0.000219944 0.000019946 68 1 -0.000190217 0.000244493 0.000167808 69 1 -0.000791398 0.000126091 0.000802321 70 1 0.000015537 -0.000312069 0.000236531 71 1 0.000205275 -0.000230570 -0.000047111 72 1 -0.000189022 0.000454151 0.000138365 73 1 -0.001036143 0.003758147 0.001820495 74 7 -0.000879779 0.005074590 -0.000058448 75 6 0.001319929 -0.000994619 0.000325981 76 6 -0.000928454 -0.000215458 -0.001498736 77 6 0.001060937 0.000107252 -0.000009765 78 6 -0.000919232 0.000052284 -0.000142437 79 6 -0.000271056 0.000284887 0.000431573 80 6 0.000357017 0.000125925 0.000533197 81 6 0.000912335 0.000484897 -0.000851730 82 6 -0.000310041 -0.000807805 0.000623847 83 6 -0.001151918 0.000244112 0.000350400 84 6 0.000537292 -0.000083662 -0.000082031 85 6 -0.000193387 0.000504624 -0.000488664 86 6 -0.000820595 -0.000832650 0.000859490 87 1 0.000473661 -0.000036202 0.000179599 88 1 0.000230202 0.000027331 0.000012824 89 1 0.000176853 0.000075129 0.000082698 90 1 0.000498673 -0.000038975 0.000468297 91 1 0.000323023 -0.000081823 -0.000121230 92 1 0.000153485 -0.000041873 -0.000113042 93 1 -0.000009127 0.000035960 -0.000052934 94 1 -0.000902394 -0.000365485 -0.000426234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413035 RMS 0.001238058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009053014 RMS 0.001128604 Search for a local minimum. Step number 73 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 ITU= 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 ITU= 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 ITU= 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00046 0.00322 0.00386 0.00595 Eigenvalues --- 0.00686 0.00728 0.00998 0.01124 0.01332 Eigenvalues --- 0.01472 0.01511 0.01558 0.01631 0.01713 Eigenvalues --- 0.01737 0.01763 0.01777 0.01796 0.01826 Eigenvalues --- 0.01849 0.01881 0.01899 0.01902 0.01914 Eigenvalues --- 0.01928 0.01930 0.01953 0.01958 0.01963 Eigenvalues --- 0.01978 0.01986 0.02005 0.02027 0.02042 Eigenvalues --- 0.02086 0.02094 0.02113 0.02118 0.02121 Eigenvalues --- 0.02122 0.02126 0.02127 0.02132 0.02136 Eigenvalues --- 0.02141 0.02150 0.02152 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02162 0.02164 0.02165 Eigenvalues --- 0.02167 0.02176 0.02177 0.02186 0.02191 Eigenvalues --- 0.02193 0.02194 0.02196 0.02198 0.02200 Eigenvalues --- 0.02204 0.02205 0.02206 0.02207 0.02209 Eigenvalues --- 0.02212 0.02214 0.02219 0.02226 0.02271 Eigenvalues --- 0.02277 0.02307 0.02386 0.02475 0.02722 Eigenvalues --- 0.03435 0.04312 0.04853 0.04999 0.05287 Eigenvalues --- 0.05906 0.06855 0.09394 0.10485 0.13174 Eigenvalues --- 0.14286 0.14973 0.15500 0.15687 0.15745 Eigenvalues --- 0.15947 0.15962 0.15977 0.15983 0.15992 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16018 0.16027 0.16033 0.16086 Eigenvalues --- 0.16322 0.17532 0.19962 0.20842 0.20869 Eigenvalues --- 0.21466 0.21696 0.21980 0.21987 0.21989 Eigenvalues --- 0.22000 0.22007 0.22029 0.22120 0.22478 Eigenvalues --- 0.22547 0.22589 0.22601 0.22630 0.22733 Eigenvalues --- 0.22869 0.23108 0.23606 0.23805 0.24307 Eigenvalues --- 0.24403 0.24456 0.24470 0.24537 0.24564 Eigenvalues --- 0.24589 0.24805 0.24856 0.24924 0.24954 Eigenvalues --- 0.25000 0.25036 0.25146 0.25401 0.25773 Eigenvalues --- 0.26555 0.28184 0.28748 0.30635 0.33869 Eigenvalues --- 0.34842 0.35227 0.35424 0.35532 0.35564 Eigenvalues --- 0.35570 0.35572 0.35573 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35586 Eigenvalues --- 0.35588 0.35591 0.35593 0.35597 0.35604 Eigenvalues --- 0.35605 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35611 0.35626 0.35696 0.35705 0.35786 Eigenvalues --- 0.35904 0.35950 0.36026 0.36081 0.36299 Eigenvalues --- 0.36372 0.36702 0.37265 0.37718 0.38261 Eigenvalues --- 0.39261 0.39560 0.39816 0.40477 0.40735 Eigenvalues --- 0.40893 0.40957 0.41054 0.41261 0.41481 Eigenvalues --- 0.41961 0.42279 0.42462 0.42644 0.42725 Eigenvalues --- 0.42822 0.42827 0.42901 0.42939 0.42966 Eigenvalues --- 0.43148 0.43467 0.43643 0.43749 0.43792 Eigenvalues --- 0.43883 0.44085 0.44404 0.44464 0.44590 Eigenvalues --- 0.44624 0.44657 0.44704 0.44904 0.45147 Eigenvalues --- 0.45480 0.45805 0.46033 0.46081 0.46249 Eigenvalues --- 0.46285 0.46310 0.46338 0.46525 0.46695 Eigenvalues --- 0.46835 0.46953 0.46991 0.47002 0.47010 Eigenvalues --- 0.47044 0.47116 0.47204 0.47305 0.47373 Eigenvalues --- 0.47410 0.47448 0.47458 0.47559 0.48827 Eigenvalues --- 0.49548 0.53761 0.62357 0.66535 1.25890 Eigenvalues --- 1.34643 RFO step: Lambda=-7.96159348D-05 EMin= 1.07446136D-05 Quartic linear search produced a step of -0.99621. Maximum step size ( 0.051) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.10378445 RMS(Int)= 0.00117635 Iteration 2 RMS(Cart)= 0.00366807 RMS(Int)= 0.00007336 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00007336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 -0.00905 -0.02298 0.00026 -0.02268 2.66733 R2 2.66847 -0.00006 -0.00102 -0.00504 -0.00608 2.66239 R3 2.66846 0.00029 0.00242 0.00668 0.00910 2.67756 R4 2.65435 0.00281 0.00640 -0.00076 0.00570 2.66006 R5 2.64952 0.00643 0.01673 -0.00134 0.01539 2.66492 R6 2.64309 -0.00109 -0.00272 0.00250 -0.00021 2.64288 R7 2.69618 0.00219 0.00665 -0.00089 0.00576 2.70194 R8 2.64217 -0.00138 -0.00176 0.00452 0.00272 2.64488 R9 2.67925 -0.00441 -0.01252 -0.00071 -0.01323 2.66603 R10 2.65521 0.00349 0.00489 -0.00436 0.00047 2.65568 R11 2.69569 0.00279 0.00699 -0.00212 0.00487 2.70056 R12 2.65053 0.00568 0.01477 -0.00402 0.01075 2.66128 R13 2.65418 0.00286 0.00494 -0.00427 0.00068 2.65485 R14 2.66262 -0.00237 -0.00725 -0.00488 -0.01212 2.65050 R15 2.62457 0.00243 0.00513 -0.00301 0.00212 2.62669 R16 2.66311 0.00110 0.00419 -0.00167 0.00254 2.66565 R17 2.62693 0.00010 -0.00041 0.00050 0.00009 2.62702 R18 2.05076 -0.00214 -0.00550 0.00064 -0.00486 2.04591 R19 2.64795 0.00016 0.00055 0.00011 0.00065 2.64860 R20 2.04813 -0.00011 -0.00029 -0.00020 -0.00049 2.04764 R21 2.62412 -0.00023 -0.00068 0.00074 0.00005 2.62417 R22 2.04785 -0.00016 -0.00044 -0.00021 -0.00065 2.04720 R23 2.63855 0.00015 0.00001 0.00025 0.00026 2.63882 R24 2.04875 -0.00023 -0.00068 -0.00030 -0.00099 2.04776 R25 2.73424 -0.00050 -0.00017 0.00111 0.00093 2.73517 R26 2.67122 -0.00076 -0.00390 0.00109 -0.00281 2.66840 R27 2.63845 -0.00012 -0.00004 0.00031 0.00027 2.63872 R28 2.63227 -0.00291 -0.00576 0.00103 -0.00472 2.62755 R29 2.62756 -0.00026 -0.00054 -0.00138 -0.00192 2.62564 R30 2.04444 -0.00087 -0.00108 0.00198 0.00090 2.04534 R31 2.64716 0.00014 0.00118 0.00172 0.00290 2.65005 R32 2.04829 -0.00017 -0.00049 -0.00035 -0.00084 2.04745 R33 2.62321 0.00010 0.00098 -0.00062 0.00036 2.62357 R34 2.04792 -0.00016 -0.00043 -0.00023 -0.00066 2.04726 R35 2.04904 -0.00033 -0.00100 -0.00017 -0.00117 2.04787 R36 2.17672 -0.00073 -0.00081 -0.00017 -0.00098 2.17574 R37 2.64739 0.00002 0.00069 0.00091 0.00161 2.64901 R38 2.65286 -0.00209 -0.00463 0.00255 -0.00207 2.65078 R39 2.62902 -0.00004 -0.00041 -0.00025 -0.00065 2.62837 R40 2.67109 -0.00053 -0.00150 -0.00150 -0.00299 2.66811 R41 2.62738 -0.00010 -0.00018 -0.00080 -0.00098 2.62640 R42 2.04718 -0.00038 -0.00114 -0.00039 -0.00153 2.04565 R43 2.64901 0.00023 0.00041 -0.00032 0.00008 2.64909 R44 2.04855 -0.00024 -0.00067 -0.00021 -0.00088 2.04767 R45 2.62315 0.00051 0.00125 -0.00067 0.00057 2.62372 R46 2.04789 -0.00018 -0.00046 -0.00028 -0.00074 2.04715 R47 2.63910 -0.00011 -0.00016 0.00012 -0.00004 2.63906 R48 2.04882 -0.00022 -0.00069 -0.00025 -0.00094 2.04789 R49 2.73241 0.00101 0.00354 -0.00095 0.00258 2.73499 R50 2.67118 -0.00066 -0.00172 -0.00100 -0.00271 2.66846 R51 2.63947 -0.00021 -0.00049 -0.00060 -0.00109 2.63838 R52 2.63162 -0.00143 -0.00288 -0.00057 -0.00344 2.62818 R53 2.62725 -0.00019 -0.00008 -0.00048 -0.00056 2.62669 R54 2.04620 -0.00003 -0.00011 -0.00059 -0.00071 2.04549 R55 2.64812 0.00060 0.00135 -0.00026 0.00109 2.64920 R56 2.04859 -0.00025 -0.00071 -0.00036 -0.00107 2.04752 R57 2.62356 0.00028 0.00086 -0.00080 0.00005 2.62361 R58 2.04798 -0.00021 -0.00056 -0.00030 -0.00085 2.04713 R59 2.04886 -0.00024 -0.00072 -0.00017 -0.00089 2.04797 R60 2.17652 -0.00057 -0.00061 -0.00017 -0.00078 2.17574 R61 2.64658 0.00576 0.00867 -0.00066 0.00803 2.65461 R62 2.66014 -0.00086 -0.00081 0.00175 0.00096 2.66110 R63 2.61992 0.00404 0.00633 -0.00227 0.00407 2.62399 R64 2.66142 0.00268 0.00628 -0.00083 0.00544 2.66687 R65 2.62553 0.00076 0.00144 -0.00183 -0.00039 2.62515 R66 2.05204 -0.00383 -0.00952 -0.00064 -0.01016 2.04188 R67 2.65221 -0.00186 -0.00401 0.00201 -0.00200 2.65021 R68 2.04817 -0.00011 -0.00036 -0.00011 -0.00047 2.04770 R69 2.62637 -0.00109 -0.00226 -0.00186 -0.00412 2.62225 R70 2.04793 -0.00023 -0.00045 -0.00028 -0.00073 2.04720 R71 2.63732 0.00061 0.00106 0.00015 0.00121 2.63853 R72 2.04887 -0.00031 -0.00079 -0.00005 -0.00084 2.04804 R73 2.73435 -0.00038 -0.00061 -0.00336 -0.00399 2.73037 R74 2.66969 -0.00079 -0.00269 -0.00248 -0.00518 2.66451 R75 2.63761 0.00039 0.00096 0.00007 0.00103 2.63864 R76 2.63184 -0.00136 -0.00227 -0.00142 -0.00369 2.62814 R77 2.62695 0.00006 -0.00026 -0.00021 -0.00047 2.62648 R78 2.04777 -0.00086 -0.00245 -0.00124 -0.00369 2.04408 R79 2.64965 -0.00087 -0.00126 0.00018 -0.00107 2.64857 R80 2.04843 -0.00019 -0.00061 -0.00018 -0.00079 2.04764 R81 2.62435 -0.00039 -0.00089 -0.00063 -0.00152 2.62283 R82 2.04797 -0.00021 -0.00056 -0.00028 -0.00084 2.04714 R83 2.04891 -0.00035 -0.00084 -0.00014 -0.00097 2.04794 R84 2.65763 -0.00013 0.00017 0.00061 0.00079 2.65841 R85 2.65899 -0.00114 -0.00184 0.00164 -0.00020 2.65880 R86 2.63239 -0.00165 -0.00383 -0.00092 -0.00475 2.62764 R87 2.66771 0.00000 -0.00035 0.00073 0.00038 2.66808 R88 2.62703 -0.00040 -0.00073 -0.00076 -0.00148 2.62556 R89 2.04541 -0.00094 -0.00251 0.00041 -0.00209 2.04331 R90 2.64725 0.00042 0.00110 -0.00046 0.00065 2.64790 R91 2.04813 -0.00007 -0.00022 -0.00013 -0.00035 2.04778 R92 2.62378 -0.00045 -0.00067 -0.00082 -0.00149 2.62229 R93 2.04806 -0.00016 -0.00051 -0.00027 -0.00077 2.04728 R94 2.63904 0.00000 -0.00029 0.00043 0.00013 2.63917 R95 2.04898 -0.00029 -0.00076 -0.00050 -0.00126 2.04772 R96 2.73208 -0.00017 -0.00026 -0.00398 -0.00424 2.72784 R97 2.67106 -0.00130 -0.00311 0.00088 -0.00223 2.66884 R98 2.63931 -0.00025 -0.00047 -0.00016 -0.00063 2.63869 R99 2.62997 -0.00086 -0.00195 0.00286 0.00091 2.63088 R100 2.62771 -0.00049 -0.00141 -0.00100 -0.00241 2.62530 R101 2.04280 0.00035 -0.00028 -0.00005 -0.00033 2.04247 R102 2.64745 0.00036 0.00092 -0.00072 0.00020 2.64765 R103 2.04798 0.00001 -0.00003 -0.00028 -0.00031 2.04766 R104 2.62113 0.00101 0.00198 -0.00227 -0.00030 2.62083 R105 2.04803 -0.00016 -0.00047 -0.00022 -0.00069 2.04734 R106 2.04940 -0.00041 -0.00122 -0.00020 -0.00141 2.04799 A1 2.08020 0.00080 -0.00049 -0.00046 -0.00093 2.07928 A2 2.12015 -0.00588 -0.01743 0.00084 -0.01662 2.10352 A3 2.08284 0.00508 0.01790 -0.00039 0.01747 2.10031 A4 2.08919 0.00010 0.00104 0.00083 0.00165 2.09084 A5 2.13424 -0.00318 -0.00811 0.00603 -0.00249 2.13175 A6 2.05909 0.00312 0.00737 -0.00551 0.00146 2.06054 A7 2.11171 0.00123 0.00474 -0.00023 0.00455 2.11626 A8 2.09758 -0.00092 -0.00435 -0.00317 -0.00763 2.08995 A9 2.07221 -0.00031 -0.00021 0.00437 0.00405 2.07626 A10 2.07803 -0.00118 -0.00620 -0.00269 -0.00890 2.06913 A11 2.10514 -0.00011 0.00082 0.00405 0.00488 2.11002 A12 2.10001 0.00129 0.00538 -0.00137 0.00402 2.10403 A13 2.11753 -0.00122 -0.00184 0.00056 -0.00138 2.11615 A14 2.06337 0.00147 0.00870 0.00303 0.01178 2.07515 A15 2.10098 -0.00027 -0.00703 -0.00354 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0.02302 -0.00354 D236 3.09339 0.00061 0.01102 0.00525 0.01620 3.10959 D237 -0.00932 0.00009 0.00146 -0.00425 -0.00277 -0.01209 D238 3.13744 0.00003 -0.00081 0.00716 0.00636 -3.13938 D239 3.12595 0.00018 0.00085 -0.00475 -0.00388 3.12207 D240 -0.01048 0.00012 -0.00142 0.00666 0.00525 -0.00523 D241 -0.00769 0.00011 -0.00015 0.01309 0.01294 0.00525 D242 -3.13879 -0.00009 -0.00338 0.01020 0.00681 -3.13198 D243 3.12872 0.00017 0.00213 0.00162 0.00377 3.13248 D244 -0.00238 -0.00003 -0.00110 -0.00126 -0.00236 -0.00475 D245 0.00783 -0.00003 0.00109 -0.00614 -0.00508 0.00275 D246 -3.12144 -0.00030 -0.00569 0.00146 -0.00425 -3.12568 D247 3.13890 0.00016 0.00432 -0.00325 0.00106 3.13997 D248 0.00964 -0.00010 -0.00246 0.00435 0.00189 0.01153 D249 0.00880 -0.00025 -0.00336 -0.00899 -0.01237 -0.00357 D250 -3.10436 -0.00045 -0.01147 0.00785 -0.00364 -3.10799 D251 3.13807 0.00002 0.00343 -0.01660 -0.01319 3.12488 D252 0.02491 -0.00018 -0.00468 0.00024 -0.00445 0.02046 D253 -0.00114 -0.00005 -0.00118 0.02030 0.01908 0.01794 D254 3.12695 -0.00005 -0.00124 0.00147 0.00023 3.12718 D255 3.11457 0.00014 0.00623 0.00501 0.01124 3.12581 D256 -0.04052 0.00014 0.00617 -0.01382 -0.00761 -0.04814 D257 0.01318 -0.00019 -0.00984 -0.02299 -0.03284 -0.01966 D258 3.11853 0.00024 -0.00658 -0.00175 -0.00843 3.11010 D259 -3.11711 -0.00019 -0.00974 -0.00719 -0.01687 -3.13398 D260 -0.01176 0.00025 -0.00648 0.01404 0.00755 -0.00422 D261 -3.12359 -0.00016 0.00089 0.01466 0.01557 -3.10803 D262 0.01129 -0.00002 0.00345 0.00363 0.00709 0.01837 D263 0.00317 -0.00016 0.00080 -0.00605 -0.00526 -0.00209 D264 3.13805 -0.00002 0.00335 -0.01709 -0.01374 3.12431 D265 3.11028 0.00039 0.01032 0.01593 0.02624 3.13651 D266 -0.02759 0.00025 0.01496 0.01527 0.03021 0.00262 D267 0.01325 -0.00019 0.00631 -0.01008 -0.00375 0.00949 D268 -3.12462 -0.00034 0.01095 -0.01075 0.00022 -3.12440 D269 -0.00657 0.00006 -0.00063 -0.00154 -0.00217 -0.00874 D270 3.14014 -0.00006 -0.00253 0.00733 0.00479 -3.13826 D271 3.13135 0.00020 -0.00524 -0.00088 -0.00611 3.12524 D272 -0.00513 0.00008 -0.00713 0.00799 0.00085 -0.00427 D273 -0.00165 0.00002 -0.00498 0.00929 0.00432 0.00266 D274 -3.13957 -0.00005 -0.00236 0.00947 0.00711 -3.13246 D275 3.13481 0.00014 -0.00308 0.00040 -0.00268 3.13213 D276 -0.00310 0.00007 -0.00046 0.00057 0.00011 -0.00299 D277 0.00335 0.00003 0.00480 -0.00527 -0.00048 0.00287 D278 -3.13154 -0.00011 0.00226 0.00575 0.00801 -3.12353 D279 3.14126 0.00010 0.00217 -0.00544 -0.00328 3.13798 D280 0.00637 -0.00003 -0.00037 0.00558 0.00521 0.01158 Item Value Threshold Converged? Maximum Force 0.009053 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.475108 0.001800 NO RMS Displacement 0.105377 0.001200 NO Predicted change in Energy=-4.643389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653290 -0.018716 -0.037759 2 6 0 -0.042826 1.190650 -0.250265 3 6 0 -1.450448 1.195850 -0.255716 4 6 0 -2.181284 0.027683 -0.016524 5 6 0 -1.482757 -1.157619 0.240444 6 6 0 -0.078053 -1.194697 0.221366 7 7 0 0.564878 -2.418095 0.491957 8 6 0 0.505325 -3.567567 -0.313571 9 6 0 -0.083460 -3.737064 -1.561231 10 6 0 0.036188 -4.983704 -2.164652 11 6 0 0.736652 -6.028775 -1.546912 12 6 0 1.326410 -5.848095 -0.302771 13 6 0 1.209854 -4.607710 0.327943 14 6 0 1.684333 -4.084442 1.591270 15 6 0 1.258287 -2.740367 1.667785 16 6 0 1.477579 -1.959555 2.797193 17 6 0 2.182114 -2.534152 3.847896 18 6 0 2.637805 -3.858723 3.781276 19 6 0 2.386310 -4.641121 2.662315 20 1 0 2.724502 -5.669927 2.622808 21 1 0 3.186599 -4.276436 4.616751 22 1 0 2.377112 -1.947183 4.737465 23 1 0 1.113106 -0.941972 2.853448 24 1 0 1.866393 -6.657598 0.174069 25 1 0 0.819011 -6.985369 -2.048666 26 1 0 -0.410405 -5.143071 -3.138956 27 1 0 -0.616606 -2.932350 -2.051451 28 6 0 -2.218835 -2.329687 0.596397 29 7 0 -2.813764 -3.266533 0.902976 30 7 0 -3.591943 0.039707 -0.032376 31 6 0 -4.421529 0.480978 1.007861 32 6 0 -4.074291 0.970884 2.262431 33 6 0 -5.107921 1.311731 3.126758 34 6 0 -6.450732 1.166281 2.751455 35 6 0 -6.787709 0.669768 1.499411 36 6 0 -5.767327 0.320755 0.612109 37 6 0 -5.753738 -0.223928 -0.728711 38 6 0 -4.400280 -0.396100 -1.092719 39 6 0 -4.026937 -0.888734 -2.338586 40 6 0 -5.043192 -1.219412 -3.227368 41 6 0 -6.393203 -1.062721 -2.883512 42 6 0 -6.755724 -0.564036 -1.639561 43 1 0 -7.800262 -0.439483 -1.378947 44 1 0 -7.160300 -1.330666 -3.599955 45 1 0 -4.783411 -1.604442 -4.206265 46 1 0 -2.986232 -1.000173 -2.614553 47 1 0 -7.826791 0.552654 1.214830 48 1 0 -7.232275 1.440569 3.449671 49 1 0 -4.867651 1.696994 4.110623 50 1 0 -3.039563 1.077886 2.561956 51 6 0 -2.154207 2.402759 -0.559741 52 7 0 -2.721203 3.375480 -0.800440 53 7 0 0.625845 2.416401 -0.448035 54 6 0 1.346109 2.802188 -1.590723 55 6 0 1.582524 2.099692 -2.764901 56 6 0 2.310303 2.736392 -3.762267 57 6 0 2.777415 4.049295 -3.604446 58 6 0 2.513513 4.754844 -2.439074 59 6 0 1.789241 4.131287 -1.421175 60 6 0 1.314521 4.579127 -0.132119 61 6 0 0.584062 3.513868 0.433345 62 6 0 -0.025954 3.627082 1.678038 63 6 0 0.112336 4.831537 2.357681 64 6 0 0.845029 5.896586 1.816192 65 6 0 1.447382 5.777904 0.571414 66 1 0 2.008503 6.602939 0.148435 67 1 0 0.939697 6.819413 2.375624 68 1 0 -0.351175 4.941944 3.330862 69 1 0 -0.593668 2.813960 2.109975 70 1 0 2.861308 5.774337 -2.319749 71 1 0 3.345490 4.515079 -4.400655 72 1 0 2.518876 2.202395 -4.681791 73 1 0 1.232312 1.086129 -2.897403 74 7 0 2.069564 -0.048660 -0.067689 75 6 0 2.865498 -0.690005 -1.034216 76 6 0 2.489181 -1.401007 -2.168374 77 6 0 3.493479 -1.922881 -2.974244 78 6 0 4.847721 -1.731331 -2.669742 79 6 0 5.220446 -1.014136 -1.541781 80 6 0 4.225801 -0.489458 -0.713615 81 6 0 4.266434 0.314096 0.484872 82 6 0 2.928823 0.556192 0.867940 83 6 0 2.626850 1.279007 2.018845 84 6 0 3.684069 1.767084 2.776526 85 6 0 5.015892 1.535472 2.408266 86 6 0 5.313463 0.808660 1.265180 87 1 0 6.343349 0.614970 0.988905 88 1 0 5.817504 1.922786 3.025657 89 1 0 3.469991 2.329501 3.677635 90 1 0 1.605633 1.454537 2.326251 91 1 0 6.267149 -0.852478 -1.312694 92 1 0 5.606743 -2.143782 -3.323557 93 1 0 3.219514 -2.478181 -3.863546 94 1 0 1.448910 -1.542524 -2.427151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533657 0.0436375 0.0332467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.8842732469 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.8661619836 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.72D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000879 0.000972 0.003083 Ang= 0.38 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999968 0.002691 0.004434 0.006050 Ang= 0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160703283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3856. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 6359 5105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3856. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 6632 4570. Error on total polarization charges = 0.09878 SCF Done: E(RB3LYP) = -2482.49683656 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002594254 0.001694631 -0.000276548 2 6 -0.000251998 0.000334813 -0.002265389 3 6 0.001007737 -0.001396193 0.000132575 4 6 -0.001234964 -0.001019171 0.000252371 5 6 0.002277601 0.001895761 0.000332888 6 6 -0.000602772 0.000016422 0.001686490 7 7 0.000164449 -0.000797354 0.000547698 8 6 -0.001148893 0.000973084 0.000389394 9 6 0.000683034 -0.001328263 0.000683661 10 6 -0.000624390 0.000515175 0.000472946 11 6 0.000064973 -0.000027103 -0.000266082 12 6 0.000441332 -0.000194320 -0.000121317 13 6 -0.000500653 -0.000614928 -0.000087220 14 6 0.000484207 0.000400832 -0.000267711 15 6 0.000275536 0.000185059 -0.000860228 16 6 -0.000111303 -0.000031465 0.000986679 17 6 0.000113356 -0.000519595 -0.000403821 18 6 -0.000296415 0.000566857 -0.000127840 19 6 -0.000264336 -0.000061696 0.000390992 20 1 0.000103993 -0.000095060 0.000036846 21 1 0.000122094 -0.000034308 -0.000174782 22 1 0.000034951 0.000074216 -0.000113537 23 1 -0.000581763 -0.000568034 -0.000630515 24 1 -0.000208123 -0.000012541 0.000034880 25 1 0.000079132 -0.000122999 -0.000050278 26 1 0.000371020 -0.000119105 -0.000104423 27 1 -0.000214057 -0.000424953 0.000101128 28 6 0.000428888 -0.000276729 -0.000257363 29 7 0.000374567 -0.000070613 -0.000132552 30 7 0.000477514 0.000250019 -0.000137849 31 6 -0.000474167 -0.001175747 -0.000693743 32 6 -0.000145237 -0.000320711 -0.000075064 33 6 0.000046220 0.000486965 -0.000028968 34 6 0.000019695 -0.000136077 -0.000126750 35 6 0.000008194 0.000344823 0.000323470 36 6 0.000327056 0.000484704 0.000146699 37 6 0.000138311 -0.000508658 -0.000314485 38 6 -0.000626624 0.001538479 0.000172482 39 6 0.000002392 0.000630028 0.000152817 40 6 0.000025855 -0.000480287 0.000024912 41 6 -0.000014874 -0.000002800 0.000238690 42 6 0.000103096 -0.000458371 -0.000242601 43 1 0.000046349 0.000079909 0.000023083 44 1 0.000060581 -0.000003750 0.000094364 45 1 -0.000032859 -0.000068039 0.000108770 46 1 -0.000169684 -0.000268761 -0.000006449 47 1 0.000073147 -0.000026554 0.000025266 48 1 0.000067194 0.000029164 -0.000059124 49 1 -0.000016346 0.000001069 -0.000076272 50 1 -0.000142644 0.000065601 -0.000019617 51 6 -0.000027169 0.000230782 -0.000508646 52 7 0.000426350 -0.000296609 0.000892596 53 7 -0.001348938 0.000629421 0.000320769 54 6 0.000896489 0.000556153 -0.000301280 55 6 -0.001245816 -0.001247822 -0.000221142 56 6 -0.000665197 0.000612628 0.001235684 57 6 0.000260681 -0.001134592 0.000038581 58 6 -0.000424162 -0.000306597 -0.000450320 59 6 -0.000643150 0.000811737 0.000497244 60 6 -0.000025727 0.000368771 0.000059412 61 6 0.000599282 -0.000453874 -0.000079555 62 6 0.000290783 0.000437394 -0.000155462 63 6 -0.000479555 -0.000169028 -0.000541724 64 6 0.000151961 -0.000105557 -0.000017330 65 6 0.000463914 -0.000079802 -0.000014512 66 1 -0.000180729 -0.000072805 -0.000054605 67 1 0.000156187 0.000109218 -0.000019938 68 1 0.000256108 0.000188696 0.000064841 69 1 0.000007191 -0.000303184 -0.000352440 70 1 0.000107257 0.000036721 -0.000006862 71 1 0.000216418 -0.000007857 0.000220122 72 1 0.000029718 0.000106501 0.000184430 73 1 0.000615393 -0.000442050 0.000253650 74 7 0.000490793 0.000375711 -0.001693172 75 6 -0.000179808 -0.001547075 -0.000729621 76 6 0.001746863 0.000434897 0.000489217 77 6 -0.000160453 0.000703727 0.000826531 78 6 0.000087321 -0.000600740 -0.000303940 79 6 0.000452761 0.000330804 0.000405508 80 6 -0.000261977 0.001578814 0.001571014 81 6 0.000538278 -0.001676238 -0.001838351 82 6 -0.000436348 0.003105333 0.000732501 83 6 0.000375485 -0.000766224 0.000948655 84 6 0.000066323 -0.000462804 -0.000769446 85 6 -0.000066629 0.000615419 -0.000102197 86 6 -0.000234604 -0.000812115 -0.000174885 87 1 0.000002695 0.000152792 0.000409839 88 1 0.000006057 0.000189979 -0.000026480 89 1 0.000145656 0.000211002 0.000018020 90 1 -0.000068861 -0.000214429 0.000132056 91 1 -0.000095916 -0.000112936 -0.000339877 92 1 -0.000066900 -0.000118677 0.000003163 93 1 0.000071314 -0.000208479 -0.000089174 94 1 -0.000015454 -0.000050433 0.000048551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105333 RMS 0.000619677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003326096 RMS 0.000520856 Search for a local minimum. Step number 74 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 74 72 DE= 5.79D-04 DEPred=-4.64D-05 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.11D-01 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 ITU= -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 ITU= 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98460. Iteration 1 RMS(Cart)= 0.05176950 RMS(Int)= 0.00029985 Iteration 2 RMS(Cart)= 0.00102312 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 -0.00106 -0.00039 0.00000 -0.00039 2.66694 R2 2.66239 0.00163 0.00498 0.00000 0.00498 2.66737 R3 2.67756 -0.00242 -0.00657 0.00000 -0.00657 2.67099 R4 2.66006 0.00084 0.00071 0.00000 0.00071 2.66077 R5 2.66492 0.00014 0.00138 0.00000 0.00138 2.66630 R6 2.64288 -0.00095 -0.00249 0.00000 -0.00249 2.64039 R7 2.70194 0.00023 0.00090 0.00000 0.00090 2.70284 R8 2.64488 -0.00164 -0.00441 0.00000 -0.00441 2.64047 R9 2.66603 -0.00023 0.00065 0.00000 0.00065 2.66668 R10 2.65568 0.00221 0.00438 0.00000 0.00438 2.66005 R11 2.70056 0.00079 0.00211 0.00000 0.00211 2.70267 R12 2.66128 0.00231 0.00401 0.00000 0.00401 2.66530 R13 2.65485 0.00188 0.00421 0.00000 0.00421 2.65907 R14 2.65050 0.00146 0.00477 0.00000 0.00477 2.65527 R15 2.62669 0.00139 0.00298 0.00000 0.00298 2.62967 R16 2.66565 0.00080 0.00165 0.00000 0.00165 2.66730 R17 2.62702 -0.00015 -0.00049 0.00000 -0.00049 2.62653 R18 2.04591 -0.00037 -0.00065 0.00000 -0.00065 2.04525 R19 2.64860 -0.00006 -0.00010 0.00000 -0.00010 2.64850 R20 2.04764 0.00008 0.00019 0.00000 0.00019 2.04783 R21 2.62417 -0.00029 -0.00072 0.00000 -0.00072 2.62344 R22 2.04720 0.00008 0.00021 0.00000 0.00021 2.04741 R23 2.63882 0.00008 -0.00025 0.00000 -0.00025 2.63857 R24 2.04776 0.00010 0.00029 0.00000 0.00029 2.04806 R25 2.73517 -0.00037 -0.00108 0.00000 -0.00108 2.73409 R26 2.66840 -0.00010 -0.00108 0.00000 -0.00108 2.66732 R27 2.63872 0.00009 -0.00031 0.00000 -0.00031 2.63842 R28 2.62755 0.00011 -0.00104 0.00000 -0.00104 2.62651 R29 2.62564 0.00032 0.00136 0.00000 0.00136 2.62700 R30 2.04534 -0.00071 -0.00195 0.00000 -0.00195 2.04339 R31 2.65005 -0.00065 -0.00168 0.00000 -0.00168 2.64837 R32 2.04745 0.00013 0.00034 0.00000 0.00034 2.04779 R33 2.62357 0.00009 0.00062 0.00000 0.00062 2.62419 R34 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2.62669 0.00023 0.00047 0.00000 0.00047 2.62716 R54 2.04549 0.00019 0.00059 0.00000 0.00059 2.04607 R55 2.64920 0.00012 0.00027 0.00000 0.00027 2.64947 R56 2.04752 0.00013 0.00035 0.00000 0.00035 2.04787 R57 2.62361 0.00039 0.00080 0.00000 0.00080 2.62441 R58 2.04713 0.00011 0.00029 0.00000 0.00029 2.04742 R59 2.04797 0.00005 0.00016 0.00000 0.00016 2.04814 R60 2.17574 0.00016 0.00017 0.00000 0.00017 2.17590 R61 2.65461 -0.00010 0.00067 0.00000 0.00067 2.65528 R62 2.66110 -0.00013 -0.00174 0.00000 -0.00175 2.65935 R63 2.62399 0.00166 0.00225 0.00000 0.00225 2.62624 R64 2.66687 0.00002 0.00084 0.00000 0.00084 2.66771 R65 2.62515 0.00076 0.00181 0.00000 0.00181 2.62695 R66 2.04188 0.00064 0.00060 0.00000 0.00060 2.04248 R67 2.65021 -0.00061 -0.00199 0.00000 -0.00199 2.64822 R68 2.04770 0.00010 0.00011 0.00000 0.00011 2.04781 R69 2.62225 0.00101 0.00182 0.00000 0.00182 2.62408 R70 2.04720 0.00005 0.00028 0.00000 0.00028 2.04748 R71 2.63853 0.00007 -0.00014 0.00000 -0.00014 2.63839 R72 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-3.12568 0.00001 -0.00144 0.00000 -0.00144 -3.12712 D247 3.13997 0.00010 0.00323 0.00000 0.00323 -3.13999 D248 0.01153 -0.00011 -0.00429 0.00000 -0.00429 0.00724 D249 -0.00357 0.00018 0.00886 0.00000 0.00886 0.00529 D250 -3.10799 -0.00021 -0.00775 0.00000 -0.00775 -3.11574 D251 3.12488 0.00039 0.01637 0.00000 0.01637 3.14125 D252 0.02046 0.00001 -0.00024 0.00000 -0.00024 0.02022 D253 0.01794 -0.00064 -0.01995 0.00000 -0.01995 -0.00201 D254 3.12718 -0.00014 -0.00145 0.00000 -0.00145 3.12573 D255 3.12581 -0.00030 -0.00491 0.00000 -0.00491 3.12090 D256 -0.04814 0.00020 0.01359 0.00000 0.01359 -0.03454 D257 -0.01966 0.00073 0.02262 0.00000 0.02262 0.00296 D258 3.11010 0.00015 0.00180 0.00000 0.00180 3.11190 D259 -3.13398 0.00029 0.00698 0.00000 0.00698 -3.12700 D260 -0.00422 -0.00028 -0.01384 0.00000 -0.01384 -0.01805 D261 -3.10803 -0.00048 -0.01444 0.00000 -0.01444 -3.12247 D262 0.01837 -0.00013 -0.00357 0.00000 -0.00357 0.01480 D263 -0.00209 0.00007 0.00597 0.00000 0.00597 0.00387 D264 3.12431 0.00042 0.01684 0.00000 0.01684 3.14115 D265 3.13651 -0.00049 -0.01563 0.00000 -0.01563 3.12088 D266 0.00262 -0.00040 -0.01496 0.00000 -0.01496 -0.01234 D267 0.00949 0.00021 0.00993 0.00000 0.00993 0.01942 D268 -3.12440 0.00031 0.01060 0.00000 0.01060 -3.11380 D269 -0.00874 0.00006 0.00152 0.00000 0.00152 -0.00722 D270 -3.13826 -0.00016 -0.00722 0.00000 -0.00722 3.13771 D271 3.12524 -0.00003 0.00084 0.00000 0.00084 3.12608 D272 -0.00427 -0.00025 -0.00789 0.00000 -0.00789 -0.01217 D273 0.00266 -0.00026 -0.00917 0.00000 -0.00917 -0.00650 D274 -3.13246 -0.00024 -0.00933 0.00000 -0.00933 3.14139 D275 3.13213 -0.00004 -0.00040 0.00000 -0.00040 3.13173 D276 -0.00299 -0.00003 -0.00056 0.00000 -0.00056 -0.00356 D277 0.00287 0.00019 0.00521 0.00000 0.00521 0.00808 D278 -3.12353 -0.00016 -0.00566 0.00000 -0.00566 -3.12918 D279 3.13798 0.00017 0.00538 0.00000 0.00538 -3.13983 D280 0.01158 -0.00018 -0.00550 0.00000 -0.00550 0.00608 Item Value Threshold Converged? Maximum Force 0.003326 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.246797 0.001800 NO RMS Displacement 0.051777 0.001200 NO Predicted change in Energy=-8.376933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663641 -0.005063 -0.001483 2 6 0 -0.043275 1.199226 -0.205646 3 6 0 -1.451047 1.187916 -0.229405 4 6 0 -2.170720 0.012146 -0.001575 5 6 0 -1.465894 -1.170920 0.234983 6 6 0 -0.058675 -1.198402 0.214325 7 7 0 0.594386 -2.424987 0.455708 8 6 0 0.533301 -3.568000 -0.362687 9 6 0 -0.065235 -3.736208 -1.607636 10 6 0 0.044461 -4.982023 -2.214046 11 6 0 0.738564 -6.033842 -1.600713 12 6 0 1.336115 -5.857937 -0.360037 13 6 0 1.232951 -4.616995 0.271626 14 6 0 1.708524 -4.107336 1.539440 15 6 0 1.287413 -2.763200 1.630296 16 6 0 1.516479 -1.998527 2.768098 17 6 0 2.215375 -2.590949 3.813605 18 6 0 2.665721 -3.915521 3.731257 19 6 0 2.410642 -4.681100 2.601124 20 1 0 2.741959 -5.711556 2.546759 21 1 0 3.208719 -4.347624 4.563347 22 1 0 2.411503 -2.014685 4.710120 23 1 0 1.163667 -0.979132 2.842943 24 1 0 1.873209 -6.671204 0.114008 25 1 0 0.807437 -6.992111 -2.101537 26 1 0 -0.417017 -5.138955 -3.181901 27 1 0 -0.599354 -2.930838 -2.094947 28 6 0 -2.198646 -2.351703 0.573033 29 7 0 -2.796507 -3.290540 0.867928 30 7 0 -3.581822 0.018849 -0.010349 31 6 0 -4.405913 0.430963 1.045455 32 6 0 -4.052546 0.901188 2.305966 33 6 0 -5.082778 1.236639 3.177102 34 6 0 -6.427310 1.102885 2.802953 35 6 0 -6.770224 0.626162 1.544447 36 6 0 -5.754054 0.283375 0.650010 37 6 0 -5.745729 -0.237654 -0.700766 38 6 0 -4.392864 -0.390731 -1.077287 39 6 0 -4.023575 -0.862817 -2.332600 40 6 0 -5.042805 -1.194593 -3.217952 41 6 0 -6.391920 -1.055336 -2.862683 42 6 0 -6.750601 -0.576725 -1.609294 43 1 0 -7.794650 -0.466407 -1.340086 44 1 0 -7.161593 -1.322704 -3.576808 45 1 0 -4.786045 -1.566737 -4.202818 46 1 0 -2.983628 -0.968710 -2.614757 47 1 0 -7.810800 0.519960 1.260555 48 1 0 -7.205868 1.373011 3.506333 49 1 0 -4.838368 1.607429 4.165615 50 1 0 -3.016331 1.002958 2.602888 51 6 0 -2.168744 2.379488 -0.562219 52 7 0 -2.754847 3.327199 -0.852286 53 7 0 0.621666 2.424461 -0.423395 54 6 0 1.322989 2.788247 -1.585353 55 6 0 1.555641 2.052012 -2.740874 56 6 0 2.263523 2.667018 -3.767088 57 6 0 2.719927 3.986700 -3.648791 58 6 0 2.462219 4.724371 -2.500904 59 6 0 1.751066 4.127446 -1.458195 60 6 0 1.272372 4.607632 -0.180328 61 6 0 0.564306 3.546735 0.423729 62 6 0 -0.038259 3.686045 1.670226 63 6 0 0.075885 4.915179 2.309173 64 6 0 0.777985 5.978606 1.725834 65 6 0 1.379620 5.831378 0.483395 66 1 0 1.922996 6.653650 0.032601 67 1 0 0.849797 6.923351 2.251330 68 1 0 -0.388530 5.049696 3.278985 69 1 0 -0.578930 2.871553 2.134659 70 1 0 2.798584 5.751334 -2.418329 71 1 0 3.269680 4.437139 -4.466597 72 1 0 2.461551 2.112569 -4.676853 73 1 0 1.198555 1.037076 -2.843797 74 7 0 2.076878 -0.018718 -0.020349 75 6 0 2.878091 -0.650213 -0.988530 76 6 0 2.503255 -1.347281 -2.132365 77 6 0 3.511452 -1.854570 -2.943333 78 6 0 4.864371 -1.665575 -2.630379 79 6 0 5.233012 -0.953119 -1.497561 80 6 0 4.235924 -0.436123 -0.667873 81 6 0 4.267447 0.355244 0.541448 82 6 0 2.927514 0.598077 0.914072 83 6 0 2.612539 1.309885 2.066540 84 6 0 3.661922 1.799586 2.834942 85 6 0 4.997456 1.579754 2.471484 86 6 0 5.306834 0.854549 1.329066 87 1 0 6.339230 0.673947 1.052907 88 1 0 5.792749 1.975163 3.092108 89 1 0 3.438259 2.360133 3.735063 90 1 0 1.587627 1.475261 2.367299 91 1 0 6.278958 -0.794796 -1.261563 92 1 0 5.626529 -2.074205 -3.283174 93 1 0 3.241409 -2.404834 -3.837040 94 1 0 1.464102 -1.489534 -2.394291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531779 0.0437399 0.0332356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.8895691474 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.8714610001 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000012 0.000016 0.000051 Ang= 0.01 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000867 -0.000957 -0.003032 Ang= -0.38 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161362668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2763 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 6.94D-15 for 5978 5940. Error on total polarization charges = 0.09883 SCF Done: E(RB3LYP) = -2482.49741604 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024584 0.000090896 -0.000053069 2 6 -0.000144209 0.000002243 0.000096975 3 6 0.000017544 0.000013118 -0.000059171 4 6 0.000027145 -0.000005017 -0.000006366 5 6 0.000090430 0.000061861 0.000031135 6 6 -0.000087090 -0.000042246 0.000051293 7 7 0.000020038 0.000053295 -0.000091447 8 6 -0.000018928 -0.000012987 0.000036759 9 6 -0.000026069 -0.000019308 0.000013555 10 6 0.000005749 -0.000005469 0.000008172 11 6 0.000001943 0.000006281 0.000004681 12 6 0.000008018 -0.000013028 0.000014281 13 6 0.000012038 -0.000006926 -0.000001134 14 6 0.000006450 -0.000006067 0.000014252 15 6 -0.000024505 -0.000011801 0.000064086 16 6 -0.000039252 -0.000004483 -0.000049098 17 6 -0.000011040 0.000008169 -0.000012007 18 6 0.000001413 0.000017178 0.000010619 19 6 0.000005163 0.000007677 0.000008878 20 1 -0.000001243 0.000006045 0.000004930 21 1 0.000012865 -0.000000344 0.000003304 22 1 0.000001789 -0.000010772 -0.000003075 23 1 0.000001713 -0.000010210 0.000032500 24 1 0.000005563 0.000000316 0.000011758 25 1 0.000002434 0.000004980 0.000006625 26 1 -0.000001633 -0.000003395 0.000000175 27 1 -0.000047434 -0.000000544 0.000014965 28 6 -0.000033209 0.000056006 -0.000056977 29 7 0.000048455 -0.000026580 0.000004648 30 7 -0.000016602 -0.000033315 0.000007322 31 6 0.000006500 0.000039167 0.000006580 32 6 0.000005136 -0.000018791 -0.000001375 33 6 -0.000005542 0.000003512 -0.000004847 34 6 0.000002930 -0.000009471 -0.000000764 35 6 0.000001352 0.000007598 0.000002181 36 6 -0.000007974 0.000011047 -0.000001895 37 6 -0.000010703 -0.000017762 0.000005341 38 6 0.000032449 0.000001416 -0.000009188 39 6 0.000023701 0.000001644 -0.000005908 40 6 0.000001881 -0.000001345 0.000006484 41 6 -0.000002303 0.000008538 0.000010466 42 6 0.000004816 -0.000007514 -0.000009626 43 1 -0.000004632 0.000003098 0.000001734 44 1 -0.000002947 0.000003006 0.000000805 45 1 0.000002520 0.000003987 -0.000001182 46 1 0.000005671 -0.000000258 0.000002669 47 1 -0.000003901 -0.000000818 -0.000002652 48 1 -0.000003161 -0.000002081 0.000000903 49 1 0.000001096 -0.000005482 0.000002189 50 1 -0.000000101 -0.000004016 -0.000002931 51 6 -0.000038748 -0.000031379 -0.000021939 52 7 0.000035703 0.000030793 0.000028808 53 7 0.000020219 -0.000020351 -0.000042686 54 6 -0.000002413 -0.000028212 -0.000040285 55 6 0.000010599 0.000068241 0.000061343 56 6 -0.000013913 0.000000468 0.000036353 57 6 -0.000000003 -0.000013284 -0.000004949 58 6 -0.000003739 -0.000003657 -0.000022352 59 6 -0.000019105 -0.000017751 0.000020107 60 6 0.000014702 -0.000004641 -0.000027653 61 6 0.000020592 0.000013319 -0.000046243 62 6 -0.000023743 0.000003522 -0.000024417 63 6 -0.000001672 -0.000010607 -0.000007631 64 6 -0.000001221 0.000002441 -0.000003587 65 6 0.000005256 0.000008564 0.000000084 66 1 0.000002006 -0.000007365 -0.000005888 67 1 0.000000349 -0.000004469 -0.000007310 68 1 -0.000000659 -0.000002595 -0.000001150 69 1 0.000022499 0.000003256 -0.000011226 70 1 0.000006561 -0.000006788 -0.000015451 71 1 0.000009192 -0.000006937 -0.000005108 72 1 -0.000004476 0.000002622 -0.000002268 73 1 -0.000012234 -0.000045951 -0.000088500 74 7 0.000037777 -0.000077987 -0.000000595 75 6 -0.000026685 0.000009317 -0.000038538 76 6 0.000090599 -0.000019359 0.000051915 77 6 -0.000002285 -0.000009408 0.000001603 78 6 0.000004245 0.000003891 0.000002926 79 6 0.000000334 0.000007738 0.000021519 80 6 -0.000015787 0.000015481 0.000009483 81 6 0.000013238 0.000002952 -0.000016400 82 6 -0.000007530 0.000035985 0.000038585 83 6 0.000017352 -0.000030838 0.000009944 84 6 -0.000005277 -0.000011036 -0.000005723 85 6 -0.000015276 0.000005836 -0.000011157 86 6 -0.000011253 -0.000021933 -0.000001436 87 1 0.000006204 -0.000005438 0.000002834 88 1 0.000003645 -0.000005116 0.000002105 89 1 0.000005940 -0.000003172 0.000001400 90 1 0.000028047 0.000022221 0.000038945 91 1 0.000012553 -0.000002775 -0.000000745 92 1 0.000006972 0.000002744 0.000005872 93 1 -0.000005248 0.000005931 0.000005177 94 1 -0.000003058 0.000014676 0.000006684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144209 RMS 0.000025958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178393 RMS 0.000028933 Search for a local minimum. Step number 75 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 ITU= 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 ITU= -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 ITU= 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00150 0.00181 0.00294 0.00402 Eigenvalues --- 0.00505 0.00731 0.00878 0.01052 0.01214 Eigenvalues --- 0.01284 0.01539 0.01584 0.01628 0.01689 Eigenvalues --- 0.01730 0.01762 0.01768 0.01790 0.01808 Eigenvalues --- 0.01830 0.01882 0.01891 0.01900 0.01908 Eigenvalues --- 0.01921 0.01930 0.01934 0.01952 0.01959 Eigenvalues --- 0.01967 0.01989 0.01996 0.02017 0.02043 Eigenvalues --- 0.02076 0.02090 0.02115 0.02119 0.02121 Eigenvalues --- 0.02121 0.02125 0.02125 0.02131 0.02133 Eigenvalues --- 0.02139 0.02145 0.02152 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02157 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02162 0.02163 0.02166 Eigenvalues --- 0.02174 0.02176 0.02180 0.02183 0.02191 Eigenvalues --- 0.02193 0.02194 0.02196 0.02197 0.02198 Eigenvalues --- 0.02202 0.02203 0.02206 0.02206 0.02209 Eigenvalues --- 0.02210 0.02215 0.02224 0.02226 0.02238 Eigenvalues --- 0.02303 0.02310 0.02479 0.02608 0.02944 Eigenvalues --- 0.03206 0.04177 0.04890 0.05054 0.05159 Eigenvalues --- 0.05623 0.05834 0.08990 0.10638 0.13464 Eigenvalues --- 0.13767 0.15062 0.15235 0.15674 0.15760 Eigenvalues --- 0.15891 0.15953 0.15971 0.15976 0.15985 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16011 0.16013 0.16035 0.16045 0.16094 Eigenvalues --- 0.16339 0.17167 0.18638 0.20879 0.21073 Eigenvalues --- 0.21323 0.21844 0.21926 0.21979 0.21991 Eigenvalues --- 0.22001 0.22004 0.22115 0.22165 0.22372 Eigenvalues --- 0.22580 0.22595 0.22607 0.22659 0.22874 Eigenvalues --- 0.22938 0.23075 0.23254 0.23675 0.24003 Eigenvalues --- 0.24150 0.24329 0.24486 0.24536 0.24584 Eigenvalues --- 0.24680 0.24816 0.24834 0.24919 0.24982 Eigenvalues --- 0.25028 0.25056 0.25318 0.25509 0.25973 Eigenvalues --- 0.26205 0.26447 0.29582 0.30928 0.32582 Eigenvalues --- 0.34519 0.34633 0.35164 0.35516 0.35563 Eigenvalues --- 0.35565 0.35572 0.35572 0.35580 0.35581 Eigenvalues --- 0.35582 0.35583 0.35583 0.35583 0.35586 Eigenvalues --- 0.35587 0.35591 0.35595 0.35597 0.35601 Eigenvalues --- 0.35604 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35612 0.35620 0.35662 0.35703 0.35734 Eigenvalues --- 0.35797 0.35943 0.36031 0.36090 0.36184 Eigenvalues --- 0.36408 0.36601 0.36855 0.37390 0.37887 Eigenvalues --- 0.39310 0.39618 0.39727 0.40245 0.40386 Eigenvalues --- 0.40804 0.40819 0.40938 0.41011 0.41192 Eigenvalues --- 0.41584 0.42177 0.42298 0.42559 0.42747 Eigenvalues --- 0.42795 0.42830 0.42875 0.42947 0.42998 Eigenvalues --- 0.43156 0.43422 0.43560 0.43717 0.43763 Eigenvalues --- 0.43906 0.44052 0.44293 0.44414 0.44588 Eigenvalues --- 0.44623 0.44656 0.44686 0.44890 0.45003 Eigenvalues --- 0.45279 0.45581 0.46056 0.46074 0.46090 Eigenvalues --- 0.46248 0.46299 0.46320 0.46340 0.46661 Eigenvalues --- 0.46750 0.46908 0.46968 0.46997 0.46999 Eigenvalues --- 0.47057 0.47107 0.47163 0.47233 0.47286 Eigenvalues --- 0.47377 0.47396 0.47446 0.47496 0.47520 Eigenvalues --- 0.49255 0.57998 0.63326 0.77636 1.27235 Eigenvalues --- 1.34653 Eigenvalue 1 is 3.97D-06 Eigenvector: D9 D166 D18 D4 D35 1 -0.25859 0.20991 -0.20279 0.18398 0.17670 D41 D20 D37 D36 D26 1 0.16886 -0.16863 -0.16441 0.15882 -0.15747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 RFO step: Lambda=-8.47032854D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94588 0.05412 Iteration 1 RMS(Cart)= 0.04884649 RMS(Int)= 0.00018770 Iteration 2 RMS(Cart)= 0.00052355 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66694 -0.00011 0.00002 0.00125 0.00127 2.66821 R2 2.66737 -0.00008 -0.00027 -0.00124 -0.00151 2.66587 R3 2.67099 -0.00013 0.00036 -0.00073 -0.00037 2.67062 R4 2.66077 0.00006 -0.00004 -0.00117 -0.00121 2.65955 R5 2.66630 -0.00012 -0.00007 0.00417 0.00410 2.67039 R6 2.64039 0.00003 0.00013 -0.00052 -0.00039 2.64000 R7 2.70284 -0.00000 -0.00005 0.00045 0.00040 2.70324 R8 2.64047 -0.00001 0.00024 -0.00070 -0.00046 2.64001 R9 2.66668 0.00003 -0.00004 -0.00042 -0.00045 2.66623 R10 2.66005 0.00012 -0.00024 -0.00167 -0.00190 2.65815 R11 2.70267 -0.00000 -0.00011 -0.00001 -0.00012 2.70255 R12 2.66530 0.00003 -0.00022 0.00217 0.00195 2.66724 R13 2.65907 0.00008 -0.00023 -0.00254 -0.00277 2.65630 R14 2.65527 -0.00003 -0.00026 -0.00131 -0.00157 2.65370 R15 2.62967 0.00001 -0.00016 0.00106 0.00090 2.63057 R16 2.66730 0.00002 -0.00009 0.00156 0.00148 2.66878 R17 2.62653 0.00000 0.00003 0.00034 0.00037 2.62690 R18 2.04525 -0.00002 0.00004 0.00019 0.00023 2.04548 R19 2.64850 -0.00002 0.00001 0.00031 0.00032 2.64882 R20 2.04783 -0.00000 -0.00001 0.00017 0.00016 2.04800 R21 2.62344 -0.00001 0.00004 -0.00002 0.00002 2.62346 R22 2.04741 -0.00000 -0.00001 0.00014 0.00013 2.04754 R23 2.63857 0.00002 0.00001 0.00009 0.00011 2.63868 R24 2.04806 -0.00001 -0.00002 0.00022 0.00020 2.04826 R25 2.73409 0.00001 0.00006 -0.00032 -0.00027 2.73382 R26 2.66732 -0.00003 0.00006 -0.00042 -0.00036 2.66696 R27 2.63842 0.00000 0.00002 0.00063 0.00065 2.63907 R28 2.62651 0.00003 0.00006 -0.00098 -0.00092 2.62559 R29 2.62700 -0.00002 -0.00007 0.00024 0.00016 2.62716 R30 2.04339 -0.00001 0.00011 0.00030 0.00040 2.04379 R31 2.64837 -0.00002 0.00009 0.00054 0.00063 2.64900 R32 2.04779 0.00000 -0.00002 0.00032 0.00031 2.04810 R33 2.62419 0.00002 -0.00003 0.00006 0.00003 2.62422 R34 2.04748 -0.00001 -0.00001 0.00013 0.00012 2.04760 R35 2.04804 -0.00001 -0.00001 0.00021 0.00020 2.04824 R36 2.17591 0.00005 -0.00001 -0.00036 -0.00037 2.17554 R37 2.64810 0.00001 0.00005 -0.00064 -0.00059 2.64751 R38 2.64825 0.00004 0.00014 -0.00098 -0.00084 2.64740 R39 2.62860 -0.00001 -0.00001 -0.00041 -0.00042 2.62818 R40 2.66956 0.00000 -0.00008 0.00010 0.00002 2.66959 R41 2.62718 -0.00000 -0.00004 0.00004 -0.00000 2.62718 R42 2.04602 -0.00000 -0.00002 -0.00003 -0.00005 2.04598 R43 2.64942 0.00000 -0.00002 0.00026 0.00024 2.64967 R44 2.04787 -0.00001 -0.00001 0.00020 0.00019 2.04806 R45 2.62440 -0.00001 -0.00004 0.00008 0.00004 2.62444 R46 2.04742 -0.00000 -0.00001 0.00011 0.00010 2.04752 R47 2.63894 -0.00001 0.00001 0.00015 0.00016 2.63910 R48 2.04813 -0.00000 -0.00001 0.00019 0.00017 2.04830 R49 2.73595 -0.00000 -0.00005 -0.00034 -0.00039 2.73557 R50 2.66943 -0.00002 -0.00005 0.00040 0.00035 2.66978 R51 2.63897 0.00001 -0.00003 -0.00014 -0.00017 2.63880 R52 2.62872 0.00000 -0.00003 -0.00052 -0.00055 2.62818 R53 2.62716 -0.00000 -0.00003 0.00021 0.00019 2.62735 R54 2.04607 -0.00000 -0.00003 0.00020 0.00017 2.04624 R55 2.64947 -0.00001 -0.00001 0.00024 0.00023 2.64970 R56 2.04787 -0.00000 -0.00002 0.00016 0.00014 2.04802 R57 2.62441 0.00000 -0.00004 0.00010 0.00006 2.62447 R58 2.04742 -0.00000 -0.00002 0.00012 0.00010 2.04752 R59 2.04814 -0.00001 -0.00001 0.00018 0.00017 2.04831 R60 2.17590 0.00005 -0.00001 -0.00030 -0.00031 2.17559 R61 2.65528 -0.00008 -0.00004 -0.00181 -0.00184 2.65343 R62 2.65935 0.00003 0.00009 -0.00063 -0.00053 2.65882 R63 2.62624 -0.00002 -0.00012 -0.00395 -0.00407 2.62217 R64 2.66771 -0.00005 -0.00005 -0.00123 -0.00128 2.66644 R65 2.62695 0.00000 -0.00010 0.00065 0.00055 2.62750 R66 2.04248 0.00003 -0.00003 -0.00335 -0.00338 2.03909 R67 2.64822 -0.00000 0.00011 0.00049 0.00059 2.64881 R68 2.04781 0.00000 -0.00001 0.00043 0.00042 2.04822 R69 2.62408 0.00004 -0.00010 0.00032 0.00022 2.62430 R70 2.04748 -0.00001 -0.00002 0.00006 0.00004 2.04753 R71 2.63839 -0.00002 0.00001 0.00041 0.00042 2.63880 R72 2.04808 -0.00001 -0.00000 0.00030 0.00029 2.04837 R73 2.73369 0.00005 -0.00018 -0.00161 -0.00179 2.73190 R74 2.66696 0.00000 -0.00013 0.00063 0.00051 2.66746 R75 2.63858 -0.00000 0.00000 0.00019 0.00019 2.63877 R76 2.62954 0.00002 -0.00008 0.00015 0.00008 2.62962 R77 2.62669 -0.00001 -0.00001 0.00022 0.00021 2.62689 R78 2.04529 0.00001 -0.00007 -0.00064 -0.00071 2.04458 R79 2.64839 0.00000 0.00001 0.00049 0.00050 2.64889 R80 2.04781 -0.00000 -0.00001 0.00013 0.00012 2.04793 R81 2.62345 0.00000 -0.00003 -0.00038 -0.00042 2.62303 R82 2.04741 -0.00000 -0.00001 0.00015 0.00013 2.04754 R83 2.04807 -0.00001 -0.00001 0.00024 0.00023 2.04830 R84 2.65780 -0.00005 0.00003 -0.00479 -0.00476 2.65305 R85 2.65717 -0.00009 0.00009 -0.00095 -0.00085 2.65632 R86 2.62853 0.00006 -0.00005 -0.00114 -0.00118 2.62735 R87 2.66737 -0.00002 0.00004 -0.00007 -0.00003 2.66734 R88 2.62629 0.00000 -0.00004 0.00021 0.00017 2.62646 R89 2.04290 -0.00000 0.00002 0.00072 0.00075 2.04364 R90 2.64835 0.00001 -0.00002 0.00100 0.00097 2.64932 R91 2.04791 -0.00000 -0.00001 0.00009 0.00008 2.04800 R92 2.62309 0.00002 -0.00004 0.00086 0.00081 2.62390 R93 2.04755 -0.00000 -0.00001 0.00016 0.00015 2.04769 R94 2.63876 0.00000 0.00002 0.00031 0.00033 2.63909 R95 2.04821 -0.00001 -0.00003 0.00026 0.00023 2.04844 R96 2.73176 0.00005 -0.00021 0.00019 -0.00003 2.73172 R97 2.66795 -0.00000 0.00005 0.00124 0.00128 2.66924 R98 2.63884 -0.00000 -0.00001 0.00029 0.00028 2.63912 R99 2.62805 -0.00005 0.00015 -0.00023 -0.00008 2.62797 R100 2.62628 0.00001 -0.00005 -0.00032 -0.00038 2.62590 R101 2.04252 0.00002 -0.00000 0.00014 0.00014 2.04266 R102 2.64837 0.00003 -0.00004 0.00080 0.00076 2.64913 R103 2.04794 -0.00000 -0.00001 0.00007 0.00006 2.04800 R104 2.62308 0.00003 -0.00012 -0.00033 -0.00045 2.62263 R105 2.04755 -0.00001 -0.00001 0.00021 0.00020 2.04775 R106 2.04817 -0.00001 -0.00001 0.00040 0.00039 2.04856 A1 2.07970 0.00007 -0.00002 0.00028 0.00023 2.07993 A2 2.10267 0.00005 0.00005 -0.00321 -0.00321 2.09946 A3 2.10080 -0.00011 -0.00003 0.00283 0.00275 2.10355 A4 2.09024 -0.00000 0.00003 -0.00059 -0.00055 2.08970 A5 2.12619 -0.00005 0.00030 0.00336 0.00367 2.12985 A6 2.06640 0.00006 -0.00032 -0.00269 -0.00301 2.06339 A7 2.11646 -0.00000 -0.00001 -0.00073 -0.00074 2.11572 A8 2.09317 0.00001 -0.00017 0.00082 0.00065 2.09381 A9 2.07207 -0.00001 0.00023 0.00020 0.00042 2.07248 A10 2.07177 -0.00002 -0.00014 0.00153 0.00140 2.07317 A11 2.10603 0.00005 0.00022 -0.00099 -0.00078 2.10525 A12 2.10538 -0.00002 -0.00007 -0.00054 -0.00062 2.10477 A13 2.11568 0.00000 0.00003 -0.00097 -0.00096 2.11473 A14 2.07215 -0.00006 0.00016 0.00123 0.00135 2.07351 A15 2.09387 0.00006 -0.00018 0.00044 0.00022 2.09409 A16 2.09130 -0.00004 0.00013 0.00054 0.00069 2.09199 A17 2.12288 -0.00014 -0.00006 -0.00149 -0.00156 2.12132 A18 2.06844 0.00018 -0.00004 0.00089 0.00084 2.06928 A19 2.19789 0.00014 -0.00037 0.00755 0.00716 2.20506 A20 2.19047 -0.00011 0.00037 -0.00777 -0.00743 2.18304 A21 1.88818 -0.00002 0.00009 0.00140 0.00148 1.88966 A22 2.26165 0.00005 -0.00034 0.00118 0.00082 2.26247 A23 1.89738 -0.00001 0.00003 -0.00121 -0.00118 1.89620 A24 2.12401 -0.00003 0.00028 0.00019 0.00046 2.12447 A25 2.05413 0.00002 -0.00014 -0.00081 -0.00094 2.05318 A26 2.12367 -0.00001 -0.00005 0.00119 0.00113 2.12480 A27 2.10539 -0.00001 0.00018 -0.00037 -0.00020 2.10519 A28 2.11863 0.00000 -0.00003 0.00056 0.00053 2.11916 A29 2.07815 0.00001 0.00005 -0.00037 -0.00031 2.07783 A30 2.08641 -0.00001 -0.00003 -0.00019 -0.00022 2.08619 A31 2.10502 -0.00000 0.00006 0.00026 0.00032 2.10533 A32 2.08629 -0.00000 -0.00004 0.00007 0.00003 2.08633 A33 2.09187 0.00000 -0.00002 -0.00034 -0.00035 2.09152 A34 2.07728 0.00001 -0.00002 -0.00008 -0.00010 2.07718 A35 2.10496 -0.00001 -0.00003 0.00032 0.00029 2.10525 A36 2.10094 0.00000 0.00005 -0.00024 -0.00019 2.10075 A37 2.08729 0.00001 -0.00016 -0.00012 -0.00028 2.08701 A38 1.87018 -0.00000 -0.00005 0.00052 0.00048 1.87066 A39 2.32569 -0.00001 0.00021 -0.00044 -0.00024 2.32545 A40 1.86899 0.00001 -0.00007 -0.00090 -0.00098 1.86801 A41 2.32797 0.00002 0.00025 0.00067 0.00092 2.32889 A42 2.08567 -0.00003 -0.00018 0.00018 0.00000 2.08567 A43 1.89923 0.00003 -0.00001 0.00024 0.00024 1.89947 A44 2.25646 -0.00004 -0.00023 -0.00093 -0.00116 2.25529 A45 2.12638 0.00001 0.00022 0.00070 0.00092 2.12731 A46 2.05339 0.00002 -0.00013 -0.00085 -0.00098 2.05241 A47 2.11947 -0.00004 -0.00028 0.00196 0.00167 2.12114 A48 2.11033 0.00002 0.00041 -0.00110 -0.00069 2.10964 A49 2.11781 -0.00003 -0.00004 0.00099 0.00094 2.11875 A50 2.07897 0.00002 0.00009 -0.00060 -0.00050 2.07846 A51 2.08640 0.00001 -0.00005 -0.00039 -0.00044 2.08596 A52 2.10581 0.00001 0.00012 -0.00071 -0.00060 2.10522 A53 2.08616 -0.00001 -0.00004 0.00012 0.00008 2.08624 A54 2.09116 -0.00000 -0.00007 0.00061 0.00054 2.09169 A55 2.07677 0.00002 -0.00000 -0.00023 -0.00023 2.07654 A56 2.10171 -0.00001 0.00007 0.00004 0.00011 2.10182 A57 2.10465 -0.00001 -0.00006 0.00018 0.00012 2.10477 A58 2.19540 0.00001 0.00009 -0.00284 -0.00276 2.19264 A59 2.19207 0.00001 -0.00000 0.00238 0.00238 2.19444 A60 1.89571 -0.00002 -0.00009 0.00044 0.00035 1.89606 A61 2.25594 0.00000 -0.00002 -0.00014 -0.00016 2.25578 A62 1.89609 0.00000 0.00004 0.00003 0.00007 1.89616 A63 2.13107 -0.00000 -0.00004 0.00017 0.00013 2.13120 A64 2.05008 0.00000 0.00003 0.00000 0.00003 2.05011 A65 2.12166 0.00000 -0.00002 0.00004 0.00001 2.12167 A66 2.11145 -0.00000 -0.00001 -0.00004 -0.00005 2.11141 A67 2.11814 -0.00000 0.00000 0.00002 0.00002 2.11816 A68 2.07945 0.00000 -0.00000 -0.00044 -0.00044 2.07901 A69 2.08559 -0.00000 0.00000 0.00042 0.00042 2.08601 A70 2.10758 -0.00000 -0.00002 -0.00011 -0.00014 2.10745 A71 2.08529 0.00000 0.00001 0.00026 0.00027 2.08556 A72 2.09031 -0.00000 0.00001 -0.00015 -0.00014 2.09017 A73 2.07717 -0.00000 -0.00000 0.00002 0.00002 2.07719 A74 2.10374 0.00000 0.00001 -0.00010 -0.00010 2.10364 A75 2.10228 -0.00000 -0.00001 0.00009 0.00008 2.10236 A76 2.08231 0.00000 0.00003 -0.00011 -0.00008 2.08223 A77 1.86845 0.00001 0.00001 -0.00031 -0.00030 1.86815 A78 2.33242 -0.00001 -0.00004 0.00043 0.00039 2.33281 A79 1.86835 -0.00000 0.00003 0.00014 0.00017 1.86852 A80 2.33260 -0.00000 -0.00007 -0.00004 -0.00011 2.33248 A81 2.08223 0.00001 0.00004 -0.00008 -0.00004 2.08218 A82 1.89617 0.00001 -0.00000 -0.00030 -0.00030 1.89587 A83 2.25569 0.00001 -0.00001 -0.00024 -0.00025 2.25544 A84 2.13123 -0.00002 -0.00001 0.00059 0.00058 2.13181 A85 2.04998 0.00002 -0.00002 -0.00064 -0.00065 2.04933 A86 2.12156 -0.00000 -0.00002 0.00057 0.00055 2.12211 A87 2.11165 -0.00001 0.00004 0.00006 0.00010 2.11175 A88 2.11810 -0.00000 0.00002 0.00035 0.00037 2.11847 A89 2.07946 0.00000 -0.00000 -0.00039 -0.00039 2.07907 A90 2.08562 0.00000 -0.00001 0.00004 0.00003 2.08565 A91 2.10766 -0.00001 -0.00000 0.00000 -0.00000 2.10766 A92 2.08524 -0.00000 -0.00000 0.00031 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-0.00329 -0.00902 D204 3.13831 0.00000 0.00003 -0.00038 -0.00035 3.13796 D205 3.12348 0.00001 -0.00024 0.00665 0.00641 3.12989 D206 -0.01774 -0.00000 -0.00048 0.00138 0.00090 -0.01683 D207 0.00264 0.00000 -0.00042 -0.00718 -0.00759 -0.00496 D208 -3.13858 -0.00001 -0.00065 -0.01245 -0.01310 3.13150 D209 -0.00544 0.00000 0.00001 0.00124 0.00125 -0.00419 D210 3.13701 -0.00000 0.00046 -0.00003 0.00043 3.13744 D211 3.13578 0.00001 0.00024 0.00645 0.00670 -3.14071 D212 -0.00495 0.00001 0.00069 0.00518 0.00587 0.00092 D213 0.00270 -0.00000 0.00035 0.00365 0.00400 0.00670 D214 -3.13951 -0.00000 0.00033 -0.00047 -0.00014 -3.13965 D215 -3.13976 0.00000 -0.00010 0.00492 0.00483 -3.13494 D216 0.00122 0.00000 -0.00012 0.00081 0.00069 0.00191 D217 0.00301 -0.00000 -0.00030 -0.00260 -0.00290 0.00012 D218 -3.14103 0.00000 -0.00043 -0.00542 -0.00585 3.13631 D219 -3.13796 0.00000 -0.00028 0.00153 0.00125 -3.13671 D220 0.00118 0.00000 -0.00041 -0.00129 -0.00171 -0.00052 D221 0.03732 0.00001 -0.00066 -0.01295 -0.01358 0.02374 D222 3.13751 0.00000 0.00024 -0.01028 -0.01002 3.12749 D223 -3.09870 0.00002 -0.00110 0.00627 0.00519 -3.09351 D224 0.00149 0.00002 -0.00021 0.00894 0.00874 0.01023 D225 -3.13876 -0.00001 0.00046 0.00947 0.00996 -3.12880 D226 0.03902 -0.00001 -0.00079 0.00277 0.00201 0.04103 D227 -0.00278 -0.00003 0.00090 -0.00993 -0.00903 -0.01181 D228 -3.10819 -0.00002 -0.00035 -0.01663 -0.01698 -3.12517 D229 3.11799 -0.00000 0.00040 0.00389 0.00428 3.12227 D230 -0.01658 0.00000 0.00042 -0.00798 -0.00754 -0.02412 D231 0.02233 0.00001 -0.00060 0.00102 0.00041 0.02275 D232 -3.11223 0.00001 -0.00058 -0.01084 -0.01141 -3.12364 D233 -3.12557 0.00000 0.00015 -0.00437 -0.00423 -3.12980 D234 0.00034 0.00000 -0.00054 -0.00453 -0.00507 -0.00474 D235 -0.02138 -0.00001 0.00097 -0.00216 -0.00118 -0.02256 D236 3.10453 -0.00001 0.00027 -0.00232 -0.00202 3.10251 D237 -0.00792 -0.00000 -0.00023 0.00045 0.00022 -0.00769 D238 3.13674 0.00000 0.00038 -0.00438 -0.00400 3.13274 D239 3.12673 -0.00001 -0.00025 0.01216 0.01192 3.13865 D240 -0.01180 -0.00000 0.00036 0.00733 0.00770 -0.00410 D241 -0.00763 -0.00000 0.00070 -0.00074 -0.00004 -0.00768 D242 3.14116 0.00000 0.00054 -0.00109 -0.00055 3.14062 D243 3.13088 -0.00000 0.00009 0.00411 0.00420 3.13508 D244 -0.00351 -0.00000 -0.00007 0.00376 0.00370 0.00019 D245 0.00883 0.00000 -0.00033 -0.00039 -0.00072 0.00811 D246 -3.12712 0.00000 0.00008 -0.00094 -0.00087 -3.12799 D247 -3.13999 -0.00000 -0.00017 -0.00004 -0.00022 -3.14021 D248 0.00724 -0.00000 0.00023 -0.00059 -0.00036 0.00688 D249 0.00529 0.00000 -0.00048 0.00177 0.00128 0.00657 D250 -3.11574 0.00000 0.00042 0.00202 0.00243 -3.11331 D251 3.14125 0.00000 -0.00089 0.00231 0.00143 -3.14051 D252 0.02022 0.00000 0.00001 0.00257 0.00258 0.02280 D253 -0.00201 -0.00002 0.00108 -0.00155 -0.00047 -0.00249 D254 3.12573 -0.00001 0.00008 0.00739 0.00746 3.13319 D255 3.12090 -0.00002 0.00027 -0.00180 -0.00153 3.11937 D256 -0.03454 -0.00001 -0.00074 0.00714 0.00640 -0.02814 D257 0.00296 0.00003 -0.00122 0.00706 0.00583 0.00879 D258 3.11190 0.00002 -0.00010 0.01311 0.01302 3.12491 D259 -3.12700 0.00002 -0.00038 -0.00047 -0.00084 -3.12784 D260 -0.01805 0.00001 0.00075 0.00559 0.00634 -0.01171 D261 -3.12247 -0.00002 0.00078 -0.01116 -0.01037 -3.13285 D262 0.01480 -0.00001 0.00019 -0.00700 -0.00680 0.00800 D263 0.00387 -0.00001 -0.00032 -0.00131 -0.00164 0.00224 D264 3.14115 -0.00000 -0.00091 0.00284 0.00193 -3.14010 D265 3.12088 -0.00002 0.00085 0.00138 0.00224 3.12312 D266 -0.01234 -0.00003 0.00081 -0.00106 -0.00024 -0.01258 D267 0.01942 -0.00001 -0.00054 -0.00600 -0.00654 0.01288 D268 -3.11380 -0.00002 -0.00057 -0.00844 -0.00903 -3.12282 D269 -0.00722 0.00000 -0.00008 0.00233 0.00225 -0.00498 D270 3.13771 -0.00000 0.00039 0.00000 0.00039 3.13810 D271 3.12608 0.00001 -0.00005 0.00474 0.00470 3.13079 D272 -0.01217 0.00001 0.00043 0.00242 0.00285 -0.00932 D273 -0.00650 0.00001 0.00050 0.00181 0.00231 -0.00420 D274 3.14139 -0.00000 0.00051 -0.00184 -0.00133 3.14006 D275 3.13173 0.00001 0.00002 0.00415 0.00417 3.13591 D276 -0.00356 0.00000 0.00003 0.00050 0.00053 -0.00303 D277 0.00808 -0.00000 -0.00028 -0.00230 -0.00258 0.00550 D278 -3.12918 -0.00001 0.00031 -0.00646 -0.00616 -3.13534 D279 -3.13983 0.00000 -0.00029 0.00137 0.00108 -3.13876 D280 0.00608 -0.00000 0.00030 -0.00280 -0.00250 0.00358 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.234449 0.001800 NO RMS Displacement 0.048922 0.001200 NO Predicted change in Energy=-4.985223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660780 -0.019409 0.008022 2 6 0 -0.033434 1.192403 -0.199814 3 6 0 -1.440458 1.194197 -0.231252 4 6 0 -2.171284 0.024788 -0.007497 5 6 0 -1.479737 -1.164637 0.234857 6 6 0 -0.073690 -1.204100 0.225230 7 7 0 0.568601 -2.434752 0.480443 8 6 0 0.530723 -3.578986 -0.335126 9 6 0 -0.049234 -3.757567 -1.587934 10 6 0 0.077481 -5.006451 -2.185095 11 6 0 0.767460 -6.051144 -1.554784 12 6 0 1.342872 -5.865997 -0.305010 13 6 0 1.223461 -4.622071 0.317985 14 6 0 1.669918 -4.105546 1.593424 15 6 0 1.239463 -2.763654 1.669462 16 6 0 1.440595 -1.991722 2.807047 17 6 0 2.120488 -2.575850 3.869726 18 6 0 2.578408 -3.899140 3.804719 19 6 0 2.351248 -4.671431 2.673179 20 1 0 2.687768 -5.700895 2.631231 21 1 0 3.106614 -4.323671 4.650200 22 1 0 2.296307 -1.993425 4.766667 23 1 0 1.082733 -0.973052 2.869898 24 1 0 1.874651 -6.674493 0.183217 25 1 0 0.850021 -7.011683 -2.049296 26 1 0 -0.368969 -5.172005 -3.158643 27 1 0 -0.585569 -2.960165 -2.086063 28 6 0 -2.225642 -2.343321 0.550441 29 7 0 -2.832578 -3.281585 0.827313 30 7 0 -3.581920 0.044022 -0.027288 31 6 0 -4.407061 0.473193 1.020454 32 6 0 -4.055130 0.957517 2.275775 33 6 0 -5.086107 1.315083 3.137176 34 6 0 -6.430247 1.189054 2.758482 35 6 0 -6.771767 0.697174 1.505418 36 6 0 -5.754660 0.332333 0.620693 37 6 0 -5.744364 -0.204021 -0.723837 38 6 0 -4.390973 -0.373083 -1.092233 39 6 0 -4.019379 -0.867076 -2.338080 40 6 0 -5.037552 -1.204060 -3.222837 41 6 0 -6.387250 -1.048709 -2.876088 42 6 0 -6.747876 -0.548223 -1.631801 43 1 0 -7.792275 -0.426442 -1.368593 44 1 0 -7.156019 -1.321414 -3.589251 45 1 0 -4.779193 -1.593775 -4.200546 46 1 0 -2.979026 -0.986671 -2.613529 47 1 0 -7.812063 0.597907 1.217662 48 1 0 -7.209627 1.477458 3.453727 49 1 0 -4.842217 1.698354 4.121156 50 1 0 -3.019384 1.054831 2.575716 51 6 0 -2.146291 2.394319 -0.559597 52 7 0 -2.720420 3.352295 -0.839044 53 7 0 0.641233 2.416452 -0.408169 54 6 0 1.344718 2.785146 -1.566086 55 6 0 1.558369 2.065520 -2.733092 56 6 0 2.273877 2.683753 -3.752449 57 6 0 2.757262 3.992484 -3.617157 58 6 0 2.515036 4.716334 -2.457025 59 6 0 1.796521 4.114102 -1.422148 60 6 0 1.326795 4.586281 -0.139053 61 6 0 0.600930 3.529493 0.451558 62 6 0 -0.011870 3.669526 1.693021 63 6 0 0.118282 4.891117 2.343510 64 6 0 0.844505 5.947441 1.776389 65 6 0 1.451020 5.802123 0.536348 66 1 0 2.008699 6.619969 0.094768 67 1 0 0.927965 6.886257 2.310860 68 1 0 -0.353414 5.025652 3.309868 69 1 0 -0.576425 2.863880 2.143376 70 1 0 2.868015 5.736390 -2.357821 71 1 0 3.311306 4.444929 -4.430982 72 1 0 2.452529 2.139460 -4.672564 73 1 0 1.174271 1.065020 -2.858776 74 7 0 2.073222 -0.047328 -0.030083 75 6 0 2.849281 -0.662585 -1.025179 76 6 0 2.442585 -1.336968 -2.170968 77 6 0 3.429357 -1.837854 -3.011869 78 6 0 4.790482 -1.663875 -2.724532 79 6 0 5.189847 -0.973342 -1.588034 80 6 0 4.214699 -0.462264 -0.728831 81 6 0 4.275057 0.310659 0.491255 82 6 0 2.943647 0.556913 0.893576 83 6 0 2.654761 1.266523 2.054155 84 6 0 3.721766 1.744112 2.805360 85 6 0 5.049079 1.516841 2.415752 86 6 0 5.332194 0.798593 1.262472 87 1 0 6.358361 0.617455 0.963581 88 1 0 5.858946 1.903921 3.022812 89 1 0 3.519514 2.302587 3.711848 90 1 0 1.636503 1.440918 2.372189 91 1 0 6.242057 -0.827693 -1.371991 92 1 0 5.535313 -2.067480 -3.400182 93 1 0 3.136143 -2.374371 -3.906686 94 1 0 1.395731 -1.475102 -2.404526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531396 0.0437329 0.0332919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2430357983 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2249035036 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.62D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000342 0.000555 0.003636 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161142723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2417 1078. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-14 for 5967 5931. Error on total polarization charges = 0.09911 SCF Done: E(RB3LYP) = -2482.49729422 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.38 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027379 0.001576229 0.001432949 2 6 -0.000062002 0.000845330 -0.000338290 3 6 0.000059511 0.000103483 -0.000523390 4 6 0.000598754 -0.000380093 0.000409964 5 6 0.000282442 -0.000037423 0.000741886 6 6 -0.000711393 -0.000632326 0.000413626 7 7 -0.000127884 0.001280974 -0.000195117 8 6 0.000408748 -0.000581694 0.000180483 9 6 -0.000183360 -0.000311305 -0.000215130 10 6 0.000087517 0.000074935 -0.000033226 11 6 -0.000087384 0.000007348 0.000072749 12 6 0.000010526 0.000089022 0.000026467 13 6 0.000176196 -0.000097030 0.000302220 14 6 -0.000005946 -0.000179892 -0.000090987 15 6 -0.000073341 -0.000160049 0.000234230 16 6 -0.000413039 0.000184339 -0.000576670 17 6 -0.000120146 0.000057414 -0.000266758 18 6 0.000039985 0.000269753 0.000219321 19 6 0.000061312 -0.000025893 0.000147342 20 1 -0.000021828 0.000094250 0.000029638 21 1 0.000105154 -0.000011385 0.000020591 22 1 0.000043170 -0.000093354 0.000048504 23 1 0.000068967 -0.000091546 -0.000117862 24 1 0.000043694 0.000034899 0.000070485 25 1 0.000049247 0.000040095 0.000000719 26 1 -0.000037448 -0.000002162 -0.000038083 27 1 -0.000283239 0.000027076 -0.000103663 28 6 -0.000328529 0.000415897 -0.000708119 29 7 0.000262763 -0.000318276 0.000005823 30 7 -0.000245330 -0.000031955 -0.000476401 31 6 0.000314204 0.000335189 0.000120092 32 6 0.000119881 0.000018185 -0.000177261 33 6 0.000034690 0.000021069 -0.000067896 34 6 -0.000077259 -0.000085866 -0.000037714 35 6 0.000039624 0.000048762 0.000080237 36 6 -0.000035789 0.000253548 -0.000068120 37 6 -0.000035961 -0.000278529 0.000047519 38 6 0.000145896 -0.000033836 -0.000053810 39 6 0.000268658 -0.000007624 0.000310179 40 6 0.000001971 -0.000036039 0.000115958 41 6 -0.000048314 0.000058271 0.000041728 42 6 0.000018402 -0.000082948 -0.000009961 43 1 -0.000065024 0.000002237 0.000033417 44 1 -0.000066024 0.000021840 0.000016235 45 1 0.000047811 0.000017109 -0.000034410 46 1 0.000072137 0.000048760 -0.000049270 47 1 -0.000068490 -0.000028007 -0.000022072 48 1 -0.000051195 -0.000020882 0.000000288 49 1 0.000068437 -0.000045912 0.000044622 50 1 -0.000005267 -0.000045482 -0.000023195 51 6 -0.000411471 -0.000185542 -0.000359910 52 7 0.000227684 0.000149164 0.000331395 53 7 0.000168687 -0.001041714 -0.000003300 54 6 -0.000174684 0.000271590 -0.000497795 55 6 -0.000396233 0.000445794 0.001939299 56 6 -0.000061176 -0.000073214 0.000469202 57 6 0.000386958 -0.000411476 -0.000312941 58 6 -0.000053007 -0.000281705 -0.000034101 59 6 -0.000500751 0.000922250 0.000069986 60 6 0.000029592 -0.000155406 -0.000306761 61 6 0.000752852 0.000407800 -0.000426470 62 6 -0.000292118 0.000103379 -0.000066815 63 6 -0.000172628 0.000074766 -0.000122918 64 6 0.000185396 -0.000018246 -0.000141361 65 6 0.000116800 -0.000230638 0.000048404 66 1 0.000022766 -0.000080912 -0.000076124 67 1 0.000014958 -0.000070424 -0.000039553 68 1 0.000004682 0.000004810 0.000038847 69 1 -0.000108452 -0.000338684 -0.000194866 70 1 0.000027676 -0.000112616 0.000071661 71 1 0.000003119 -0.000005938 -0.000076170 72 1 -0.000158512 0.000192459 -0.000060000 73 1 0.000176606 -0.001112515 -0.000245554 74 7 0.000952079 0.000865411 -0.001842441 75 6 -0.000265525 -0.000615470 -0.000076132 76 6 -0.000297360 -0.000857753 0.000077396 77 6 -0.000061808 -0.000117006 -0.000110279 78 6 0.000063401 0.000152919 0.000014388 79 6 0.000128019 -0.000032764 0.000191197 80 6 -0.000176171 -0.000111018 0.000246897 81 6 0.000138106 0.000300396 -0.000204481 82 6 -0.000580202 -0.000267501 0.000481077 83 6 0.000204818 -0.000323739 -0.000062507 84 6 -0.000343134 0.000067427 -0.000085037 85 6 0.000165614 0.000138925 -0.000129698 86 6 -0.000130312 -0.000113315 0.000257432 87 1 0.000137779 -0.000067095 -0.000036180 88 1 0.000105567 -0.000034122 -0.000026266 89 1 0.000044503 -0.000021221 0.000015890 90 1 0.000077851 0.000011144 0.000019733 91 1 0.000095902 -0.000011466 0.000037921 92 1 0.000056897 -0.000001728 -0.000018809 93 1 -0.000090876 0.000094135 0.000053300 94 1 -0.000316775 0.000184359 0.000252577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939299 RMS 0.000339797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859002 RMS 0.000257110 Search for a local minimum. Step number 76 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 DE= 1.22D-04 DEPred=-4.99D-06 R=-2.44D+01 Trust test=-2.44D+01 RLast= 1.26D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 ITU= 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00008 0.00211 0.00355 0.00412 0.00540 Eigenvalues --- 0.00681 0.00730 0.01076 0.01249 0.01374 Eigenvalues --- 0.01419 0.01542 0.01607 0.01684 0.01721 Eigenvalues --- 0.01751 0.01784 0.01804 0.01811 0.01843 Eigenvalues --- 0.01858 0.01881 0.01898 0.01901 0.01920 Eigenvalues --- 0.01925 0.01930 0.01938 0.01953 0.01962 Eigenvalues --- 0.01972 0.01989 0.02001 0.02019 0.02042 Eigenvalues --- 0.02070 0.02085 0.02116 0.02120 0.02121 Eigenvalues --- 0.02124 0.02124 0.02128 0.02132 0.02135 Eigenvalues --- 0.02139 0.02151 0.02152 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02164 0.02165 Eigenvalues --- 0.02175 0.02177 0.02183 0.02189 0.02193 Eigenvalues --- 0.02194 0.02196 0.02197 0.02198 0.02198 Eigenvalues --- 0.02203 0.02204 0.02206 0.02208 0.02210 Eigenvalues --- 0.02215 0.02219 0.02226 0.02248 0.02269 Eigenvalues --- 0.02375 0.02434 0.02450 0.02581 0.02829 Eigenvalues --- 0.02983 0.03787 0.04994 0.05056 0.05369 Eigenvalues --- 0.05870 0.06146 0.08512 0.12337 0.12647 Eigenvalues --- 0.14275 0.15171 0.15433 0.15654 0.15753 Eigenvalues --- 0.15827 0.15927 0.15975 0.15983 0.15992 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16013 0.16016 0.16027 0.16048 0.16085 Eigenvalues --- 0.16262 0.17929 0.19768 0.20310 0.21357 Eigenvalues --- 0.21439 0.21821 0.21969 0.21989 0.21990 Eigenvalues --- 0.22001 0.22005 0.22093 0.22300 0.22415 Eigenvalues --- 0.22590 0.22614 0.22626 0.22680 0.22866 Eigenvalues --- 0.22920 0.23186 0.23559 0.23924 0.24150 Eigenvalues --- 0.24293 0.24341 0.24490 0.24528 0.24563 Eigenvalues --- 0.24704 0.24867 0.24927 0.24969 0.25012 Eigenvalues --- 0.25027 0.25227 0.25379 0.25465 0.26075 Eigenvalues --- 0.26236 0.27037 0.29301 0.30300 0.33582 Eigenvalues --- 0.34580 0.34797 0.35399 0.35545 0.35564 Eigenvalues --- 0.35568 0.35571 0.35572 0.35579 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35586 Eigenvalues --- 0.35587 0.35590 0.35591 0.35599 0.35603 Eigenvalues --- 0.35604 0.35607 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35640 0.35659 0.35696 0.35727 Eigenvalues --- 0.35829 0.35885 0.36051 0.36067 0.36300 Eigenvalues --- 0.36530 0.36706 0.37033 0.37334 0.38075 Eigenvalues --- 0.39306 0.39595 0.39713 0.40018 0.40530 Eigenvalues --- 0.40669 0.40861 0.40949 0.41227 0.41286 Eigenvalues --- 0.41715 0.41944 0.42250 0.42415 0.42728 Eigenvalues --- 0.42812 0.42839 0.42873 0.42941 0.43011 Eigenvalues --- 0.43113 0.43331 0.43489 0.43719 0.43739 Eigenvalues --- 0.43862 0.44007 0.44197 0.44392 0.44618 Eigenvalues --- 0.44623 0.44656 0.44716 0.44940 0.45101 Eigenvalues --- 0.45267 0.45568 0.45867 0.46055 0.46196 Eigenvalues --- 0.46252 0.46297 0.46313 0.46318 0.46657 Eigenvalues --- 0.46711 0.46822 0.46963 0.46990 0.47003 Eigenvalues --- 0.47028 0.47098 0.47162 0.47201 0.47340 Eigenvalues --- 0.47374 0.47416 0.47465 0.47476 0.47548 Eigenvalues --- 0.48747 0.49168 0.58400 0.65653 1.28708 Eigenvalues --- 1.34645 Eigenvalue 1 is 8.32D-05 Eigenvector: D41 D45 D42 D39 D256 1 0.26863 -0.25027 0.24086 -0.20244 -0.18687 D46 D166 D18 D232 D20 1 -0.17316 0.16770 -0.16200 -0.15580 -0.14601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 RFO step: Lambda=-2.70981536D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29579 0.44884 0.25536 Iteration 1 RMS(Cart)= 0.08140645 RMS(Int)= 0.00089205 Iteration 2 RMS(Cart)= 0.00268482 RMS(Int)= 0.00008104 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00008103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66821 -0.00066 -0.00079 -0.00191 -0.00271 2.66550 R2 2.66587 -0.00024 -0.00021 0.00554 0.00533 2.67119 R3 2.67062 0.00007 0.00194 -0.00279 -0.00085 2.66977 R4 2.65955 0.00046 0.00067 0.01096 0.01162 2.67118 R5 2.67039 -0.00130 -0.00324 -0.00266 -0.00589 2.66450 R6 2.64000 0.00050 0.00091 -0.00436 -0.00345 2.63656 R7 2.70324 -0.00013 -0.00051 -0.00103 -0.00154 2.70169 R8 2.64001 0.00024 0.00145 0.00061 0.00207 2.64208 R9 2.66623 0.00043 0.00015 0.00585 0.00600 2.67222 R10 2.65815 0.00067 0.00022 0.00570 0.00593 2.66409 R11 2.70255 0.00005 -0.00045 -0.00046 -0.00091 2.70164 R12 2.66724 -0.00035 -0.00240 -0.00290 -0.00529 2.66195 R13 2.65630 0.00053 0.00087 0.00997 0.01094 2.66724 R14 2.65370 0.00051 -0.00011 -0.00042 -0.00040 2.65331 R15 2.63057 -0.00040 -0.00140 0.00059 -0.00080 2.62977 R16 2.66878 -0.00034 -0.00146 -0.00006 -0.00159 2.66718 R17 2.62690 -0.00018 -0.00014 0.00139 0.00126 2.62816 R18 2.04548 -0.00018 0.00000 0.00048 0.00048 2.04596 R19 2.64882 -0.00018 -0.00020 -0.00006 -0.00026 2.64856 R20 2.04800 -0.00005 -0.00016 0.00038 0.00021 2.04821 R21 2.62346 -0.00007 0.00017 0.00062 0.00078 2.62424 R22 2.04754 -0.00004 -0.00014 0.00048 0.00034 2.04788 R23 2.63868 -0.00001 -0.00001 -0.00026 -0.00028 2.63840 R24 2.04826 -0.00008 -0.00022 0.00065 0.00044 2.04869 R25 2.73382 0.00009 0.00047 0.00102 0.00134 2.73516 R26 2.66696 0.00024 0.00053 -0.00212 -0.00157 2.66539 R27 2.63907 -0.00023 -0.00038 0.00086 0.00047 2.63954 R28 2.62559 0.00079 0.00092 -0.00347 -0.00252 2.62307 R29 2.62716 -0.00008 -0.00046 -0.00253 -0.00299 2.62417 R30 2.04379 -0.00005 0.00022 -0.00278 -0.00257 2.04123 R31 2.64900 -0.00023 -0.00001 0.00147 0.00143 2.65043 R32 2.04810 -0.00009 -0.00030 -0.00013 -0.00044 2.04766 R33 2.62422 0.00001 -0.00018 -0.00007 -0.00028 2.62394 R34 2.04760 -0.00006 -0.00014 0.00098 0.00084 2.04844 R35 2.04824 -0.00008 -0.00019 0.00065 0.00046 2.04871 R36 2.17554 0.00039 0.00022 0.00418 0.00440 2.17994 R37 2.64751 0.00043 0.00065 -0.00267 -0.00202 2.64549 R38 2.64740 0.00050 0.00124 0.00031 0.00155 2.64896 R39 2.62818 0.00019 0.00024 0.00170 0.00194 2.63012 R40 2.66959 0.00002 -0.00039 0.00298 0.00260 2.67219 R41 2.62718 -0.00001 -0.00020 0.00034 0.00013 2.62731 R42 2.04598 0.00001 -0.00006 0.00034 0.00028 2.04626 R43 2.64967 -0.00015 -0.00026 -0.00030 -0.00057 2.64910 R44 2.04806 -0.00007 -0.00019 0.00070 0.00051 2.04857 R45 2.62444 -0.00003 -0.00020 0.00001 -0.00020 2.62425 R46 2.04752 -0.00004 -0.00014 0.00067 0.00053 2.04805 R47 2.63910 -0.00006 -0.00008 0.00090 0.00083 2.63993 R48 2.04830 -0.00007 -0.00019 0.00064 0.00046 2.04876 R49 2.73557 0.00008 0.00003 -0.00080 -0.00077 2.73479 R50 2.66978 -0.00011 -0.00049 0.00296 0.00247 2.67225 R51 2.63880 0.00007 -0.00003 0.00067 0.00065 2.63945 R52 2.62818 0.00025 0.00025 0.00157 0.00181 2.62999 R53 2.62735 -0.00005 -0.00025 0.00009 -0.00017 2.62718 R54 2.04624 -0.00009 -0.00027 0.00056 0.00030 2.04654 R55 2.64970 -0.00019 -0.00023 -0.00005 -0.00028 2.64942 R56 2.04802 -0.00005 -0.00019 0.00057 0.00038 2.04839 R57 2.62447 -0.00001 -0.00024 -0.00040 -0.00064 2.62383 R58 2.04752 -0.00004 -0.00015 0.00064 0.00050 2.04802 R59 2.04831 -0.00007 -0.00016 0.00069 0.00053 2.04884 R60 2.17559 0.00032 0.00018 0.00397 0.00415 2.17974 R61 2.65343 0.00073 0.00113 0.00434 0.00549 2.65892 R62 2.65882 0.00001 0.00082 0.01309 0.01395 2.67277 R63 2.62217 0.00186 0.00229 -0.00143 0.00088 2.62305 R64 2.66644 0.00048 0.00068 -0.00197 -0.00130 2.66514 R65 2.62750 -0.00009 -0.00085 -0.00378 -0.00462 2.62288 R66 2.03909 0.00108 0.00223 -0.00376 -0.00153 2.03756 R67 2.64881 -0.00028 0.00009 0.00128 0.00136 2.65018 R68 2.04822 -0.00012 -0.00032 0.00012 -0.00021 2.04802 R69 2.62430 0.00012 -0.00062 -0.00193 -0.00257 2.62173 R70 2.04753 -0.00006 -0.00010 0.00094 0.00084 2.04836 R71 2.63880 -0.00023 -0.00026 0.00119 0.00092 2.63973 R72 2.04837 -0.00012 -0.00022 0.00076 0.00055 2.04892 R73 2.73190 0.00077 0.00041 -0.00255 -0.00217 2.72973 R74 2.66746 -0.00020 -0.00098 0.00031 -0.00067 2.66680 R75 2.63877 -0.00007 -0.00012 -0.00071 -0.00083 2.63794 R76 2.62962 0.00002 -0.00041 0.00309 0.00269 2.63230 R77 2.62689 -0.00010 -0.00020 0.00115 0.00096 2.62785 R78 2.04458 0.00028 0.00019 0.00009 0.00028 2.04486 R79 2.64889 -0.00021 -0.00030 -0.00100 -0.00130 2.64758 R80 2.04793 -0.00004 -0.00013 0.00035 0.00022 2.04815 R81 2.62303 0.00023 0.00014 -0.00032 -0.00019 2.62284 R82 2.04754 -0.00005 -0.00016 0.00037 0.00020 2.04774 R83 2.04830 -0.00010 -0.00020 0.00079 0.00059 2.04889 R84 2.65305 0.00148 0.00351 0.00309 0.00652 2.65957 R85 2.65632 -0.00025 0.00102 -0.00227 -0.00130 2.65502 R86 2.62735 0.00061 0.00060 0.00236 0.00295 2.63030 R87 2.66734 0.00016 0.00020 0.00006 0.00028 2.66762 R88 2.62646 -0.00005 -0.00031 0.00070 0.00036 2.62682 R89 2.04364 -0.00028 -0.00042 0.00123 0.00082 2.04446 R90 2.64932 -0.00038 -0.00080 0.00114 0.00032 2.64964 R91 2.04800 -0.00003 -0.00009 0.00047 0.00038 2.04837 R92 2.62390 -0.00030 -0.00077 0.00070 -0.00006 2.62384 R93 2.04769 -0.00005 -0.00017 0.00054 0.00037 2.04807 R94 2.63909 -0.00001 -0.00013 0.00044 0.00035 2.63944 R95 2.04844 -0.00010 -0.00029 0.00087 0.00058 2.04902 R96 2.73172 0.00008 -0.00098 0.00343 0.00252 2.73425 R97 2.66924 -0.00026 -0.00068 0.00017 -0.00041 2.66883 R98 2.63912 -0.00010 -0.00024 -0.00070 -0.00089 2.63824 R99 2.62797 -0.00002 0.00078 0.00533 0.00611 2.63409 R100 2.62590 0.00010 0.00002 0.00062 0.00059 2.62649 R101 2.04266 0.00007 -0.00011 0.00069 0.00057 2.04324 R102 2.64913 -0.00020 -0.00072 -0.00093 -0.00170 2.64743 R103 2.04800 -0.00002 -0.00011 0.00044 0.00033 2.04833 R104 2.62263 0.00021 -0.00026 0.00125 0.00099 2.62362 R105 2.04775 -0.00008 -0.00019 0.00063 0.00044 2.04819 R106 2.04856 -0.00013 -0.00032 0.00064 0.00032 2.04888 A1 2.07993 -0.00008 -0.00027 0.00909 0.00881 2.08875 A2 2.09946 0.00140 0.00248 -0.00498 -0.00259 2.09687 A3 2.10355 -0.00131 -0.00206 -0.00385 -0.00600 2.09755 A4 2.08970 0.00017 0.00054 -0.00729 -0.00667 2.08303 A5 2.12985 -0.00062 -0.00116 -0.00893 -0.01007 2.11978 A6 2.06339 0.00046 0.00062 0.01594 0.01658 2.07997 A7 2.11572 0.00023 0.00047 -0.00130 -0.00094 2.11478 A8 2.09381 -0.00021 -0.00128 0.00693 0.00545 2.09926 A9 2.07248 -0.00003 0.00078 -0.00717 -0.00658 2.06590 A10 2.07317 -0.00058 -0.00166 0.00798 0.00641 2.07957 A11 2.10525 0.00020 0.00157 -0.00366 -0.00213 2.10312 A12 2.10477 0.00038 0.00009 -0.00432 -0.00427 2.10050 A13 2.11473 0.00007 0.00079 -0.00405 -0.00329 2.11144 A14 2.07351 -0.00001 -0.00019 -0.00195 -0.00230 2.07121 A15 2.09409 -0.00008 -0.00103 0.00516 0.00396 2.09805 A16 2.09199 0.00019 0.00011 -0.00496 -0.00483 2.08716 A17 2.12132 -0.00048 0.00080 -0.00398 -0.00327 2.11804 A18 2.06928 0.00028 -0.00080 0.00947 0.00858 2.07786 A19 2.20506 -0.00049 -0.00679 0.00338 -0.00423 2.20082 A20 2.18304 0.00067 0.00700 -0.00267 0.00341 2.18645 A21 1.88966 -0.00018 -0.00062 -0.00706 -0.00802 1.88164 A22 2.26247 -0.00011 -0.00217 0.00040 -0.00185 2.26063 A23 1.89620 0.00022 0.00098 0.00119 0.00232 1.89852 A24 2.12447 -0.00012 0.00101 -0.00164 -0.00073 2.12374 A25 2.05318 0.00025 0.00003 0.00062 0.00063 2.05381 A26 2.12480 -0.00028 -0.00102 -0.00189 -0.00293 2.12187 A27 2.10519 0.00003 0.00100 0.00130 0.00229 2.10748 A28 2.11916 -0.00008 -0.00052 0.00003 -0.00049 2.11867 A29 2.07783 0.00006 0.00047 -0.00010 0.00038 2.07822 A30 2.08619 0.00002 0.00002 0.00007 0.00011 2.08630 A31 2.10533 -0.00012 0.00006 -0.00030 -0.00028 2.10506 A32 2.08633 0.00003 -0.00023 0.00026 0.00004 2.08637 A33 2.09152 0.00009 0.00017 0.00005 0.00024 2.09176 A34 2.07718 0.00004 -0.00002 -0.00039 -0.00045 2.07673 A35 2.10525 -0.00006 -0.00034 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3.10271 D255 3.11937 0.00004 0.00233 -0.02051 -0.01817 3.10119 D256 -0.02814 -0.00005 -0.00798 -0.05937 -0.06746 -0.09560 D257 0.00879 -0.00011 -0.00988 -0.00750 -0.01734 -0.00855 D258 3.12491 -0.00013 -0.00962 -0.01271 -0.02230 3.10262 D259 -3.12784 -0.00003 -0.00119 0.02508 0.02380 -3.10404 D260 -0.01171 -0.00005 -0.00093 0.01987 0.01885 0.00713 D261 -3.13285 0.00012 0.01099 0.03573 0.04680 -3.08605 D262 0.00800 0.00005 0.00570 0.02543 0.03113 0.03913 D263 0.00224 0.00002 -0.00037 -0.00701 -0.00732 -0.00508 D264 -3.14010 -0.00005 -0.00566 -0.01731 -0.02299 3.12009 D265 3.12312 0.00004 0.00241 -0.02226 -0.01977 3.10335 D266 -0.01258 -0.00000 0.00399 -0.04009 -0.03607 -0.04866 D267 0.01288 0.00006 0.00207 -0.01597 -0.01385 -0.00097 D268 -3.12282 0.00001 0.00365 -0.03380 -0.03015 3.13021 D269 -0.00498 -0.00002 -0.00197 -0.00022 -0.00220 -0.00718 D270 3.13810 -0.00001 0.00157 0.00345 0.00500 -3.14008 D271 3.13079 0.00002 -0.00353 0.01743 0.01392 -3.13848 D272 -0.00932 0.00003 0.00001 0.02110 0.02112 0.01180 D273 -0.00420 -0.00002 0.00071 0.01280 0.01347 0.00928 D274 3.14006 0.00004 0.00332 0.01757 0.02087 -3.12225 D275 3.13591 -0.00002 -0.00284 0.00911 0.00626 -3.14102 D276 -0.00303 0.00003 -0.00023 0.01389 0.01366 0.01063 D277 0.00550 0.00002 0.00049 -0.00888 -0.00838 -0.00288 D278 -3.13534 0.00009 0.00578 0.00144 0.00722 -3.12812 D279 -3.13876 -0.00003 -0.00213 -0.01367 -0.01581 3.12862 D280 0.00358 0.00004 0.00316 -0.00335 -0.00020 0.00339 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.464781 0.001800 NO RMS Displacement 0.080801 0.001200 NO Predicted change in Energy=-1.521731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671007 -0.007416 -0.001116 2 6 0 -0.021577 1.204637 -0.203159 3 6 0 -1.434864 1.199086 -0.228488 4 6 0 -2.156675 0.028290 0.005660 5 6 0 -1.464080 -1.161910 0.247540 6 6 0 -0.055053 -1.199633 0.221448 7 7 0 0.600516 -2.427394 0.438499 8 6 0 0.486908 -3.583797 -0.362750 9 6 0 -0.108629 -3.741668 -1.610549 10 6 0 -0.065010 -5.004294 -2.192006 11 6 0 0.564684 -6.081007 -1.552832 12 6 0 1.170295 -5.912240 -0.314602 13 6 0 1.133540 -4.654686 0.290818 14 6 0 1.637975 -4.147638 1.549139 15 6 0 1.293018 -2.781257 1.607530 16 6 0 1.552231 -2.002888 2.727208 17 6 0 2.217211 -2.599111 3.790541 18 6 0 2.600624 -3.947246 3.738941 19 6 0 2.306949 -4.728288 2.629104 20 1 0 2.587684 -5.775208 2.607157 21 1 0 3.123975 -4.387279 4.580075 22 1 0 2.439037 -2.012826 4.674394 23 1 0 1.228642 -0.972821 2.759138 24 1 0 1.665070 -6.742384 0.176702 25 1 0 0.579177 -7.052704 -2.032391 26 1 0 -0.530696 -5.155181 -3.159029 27 1 0 -0.584716 -2.913622 -2.120324 28 6 0 -2.208154 -2.325841 0.615653 29 7 0 -2.788464 -3.273572 0.925136 30 7 0 -3.570656 0.043331 -0.001544 31 6 0 -4.397324 0.486259 1.037807 32 6 0 -4.049785 0.993592 2.286382 33 6 0 -5.082349 1.372269 3.136905 34 6 0 -6.425367 1.249669 2.754237 35 6 0 -6.764077 0.738908 1.508098 36 6 0 -5.745744 0.350527 0.634180 37 6 0 -5.733760 -0.192679 -0.707142 38 6 0 -4.378710 -0.376800 -1.067138 39 6 0 -4.009095 -0.895005 -2.304784 40 6 0 -5.026705 -1.235945 -3.188529 41 6 0 -6.376225 -1.064895 -2.849163 42 6 0 -6.736631 -0.543511 -1.613804 43 1 0 -7.781640 -0.414428 -1.355389 44 1 0 -7.144940 -1.343434 -3.560527 45 1 0 -4.768600 -1.642663 -4.159578 46 1 0 -2.969025 -1.027684 -2.575889 47 1 0 -7.804139 0.646753 1.216247 48 1 0 -7.206091 1.556035 3.440674 49 1 0 -4.841241 1.774790 4.114160 50 1 0 -3.015200 1.094880 2.589536 51 6 0 -2.153771 2.377098 -0.601896 52 7 0 -2.717665 3.322372 -0.946820 53 7 0 0.664924 2.417440 -0.417414 54 6 0 1.394780 2.767503 -1.568295 55 6 0 1.669568 2.007039 -2.696518 56 6 0 2.393549 2.600660 -3.721178 57 6 0 2.826124 3.931483 -3.628700 58 6 0 2.527157 4.694610 -2.509315 59 6 0 1.798386 4.115119 -1.467986 60 6 0 1.289452 4.618025 -0.213123 61 6 0 0.580514 3.565541 0.404282 62 6 0 -0.029679 3.734635 1.645006 63 6 0 0.064391 4.983514 2.249340 64 6 0 0.754936 6.040540 1.642085 65 6 0 1.373802 5.863070 0.412487 66 1 0 1.916964 6.675872 -0.056423 67 1 0 0.807965 7.001707 2.139656 68 1 0 -0.412051 5.138030 3.210499 69 1 0 -0.560506 2.929753 2.136249 70 1 0 2.849510 5.728035 -2.448487 71 1 0 3.390988 4.370273 -4.443151 72 1 0 2.627499 2.021946 -4.607125 73 1 0 1.338754 0.982921 -2.762287 74 7 0 2.083582 -0.027972 -0.013941 75 6 0 2.881201 -0.685925 -0.968735 76 6 0 2.497457 -1.410621 -2.093424 77 6 0 3.503089 -1.935418 -2.896876 78 6 0 4.857606 -1.738972 -2.592480 79 6 0 5.232929 -1.019148 -1.466046 80 6 0 4.239710 -0.487842 -0.640160 81 6 0 4.274826 0.341306 0.545085 82 6 0 2.935331 0.601134 0.909481 83 6 0 2.615969 1.341453 2.046533 84 6 0 3.665877 1.821013 2.820796 85 6 0 5.000043 1.564306 2.479061 86 6 0 5.311211 0.828059 1.343871 87 1 0 6.345598 0.622544 1.092188 88 1 0 5.795346 1.937380 3.113923 89 1 0 3.445932 2.398524 3.711303 90 1 0 1.590744 1.549279 2.320009 91 1 0 6.281691 -0.859853 -1.241504 92 1 0 5.617220 -2.146584 -3.249321 93 1 0 3.231644 -2.505002 -3.778264 94 1 0 1.455222 -1.578451 -2.330168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530060 0.0439773 0.0330932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9625779565 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9445716743 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004190 0.001258 0.001715 Ang= 0.54 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 158907852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 6.74D-15 for 4639 1098. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 8.58D-15 for 5918 5890. Error on total polarization charges = 0.09901 SCF Done: E(RB3LYP) = -2482.49602976 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.30 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633785 0.000174807 -0.001671609 2 6 0.002520159 -0.000455030 -0.000441550 3 6 -0.002629614 0.000735734 0.001194274 4 6 0.002085957 -0.001326586 -0.001509083 5 6 -0.000986774 0.001446110 -0.001569358 6 6 0.000449385 0.001119687 0.003653507 7 7 -0.000275120 -0.003674418 0.001015034 8 6 0.000788222 0.001397424 -0.000554499 9 6 -0.000196114 -0.000406207 -0.000268545 10 6 0.000351629 0.000323435 -0.000188194 11 6 -0.000117323 0.000023559 -0.000107003 12 6 -0.000092078 0.000084638 0.000488445 13 6 -0.000022613 -0.000614252 -0.000699926 14 6 -0.000608253 0.001271244 0.000811346 15 6 0.002376303 -0.000217754 -0.002099748 16 6 0.000889210 0.000238049 0.000866171 17 6 -0.000653259 -0.000670748 -0.000191181 18 6 -0.000247385 0.000391780 -0.000580320 19 6 -0.000581608 -0.000414519 0.000542137 20 1 0.000322013 0.000166555 0.000347826 21 1 0.000379193 0.000269948 0.000057407 22 1 0.000034167 -0.000001329 -0.000009635 23 1 -0.001135487 0.000641682 -0.003159015 24 1 0.000221993 0.000126566 0.000152493 25 1 -0.000058833 0.000192032 -0.000000603 26 1 -0.000246803 0.000088124 -0.000033245 27 1 0.000555785 -0.000420050 -0.000270919 28 6 0.000190226 -0.005435907 0.000327952 29 7 -0.001374297 0.004521165 0.000789174 30 7 -0.001485707 -0.000970029 0.001595483 31 6 0.001082662 0.001753498 -0.000963090 32 6 -0.000237271 -0.000297884 0.000110665 33 6 -0.000063434 0.000290534 -0.000053335 34 6 0.000081817 -0.000415511 -0.000097100 35 6 0.000098400 -0.000038628 0.000260053 36 6 -0.000698982 0.001201592 -0.000104756 37 6 -0.000814918 -0.001389736 -0.000109500 38 6 0.001514029 -0.000588107 0.000227748 39 6 -0.000312486 0.000704059 -0.000066592 40 6 0.000043412 -0.000068517 0.000151513 41 6 -0.000039783 0.000095958 0.000226701 42 6 0.000214919 -0.000085740 -0.000330547 43 1 -0.000276916 0.000131242 -0.000037414 44 1 -0.000186758 0.000100623 -0.000096544 45 1 -0.000035872 0.000062827 -0.000193910 46 1 0.000171691 0.000044764 -0.000125149 47 1 -0.000260023 -0.000111222 0.000055365 48 1 -0.000176823 -0.000039451 0.000152685 49 1 -0.000065399 -0.000229167 0.000198220 50 1 0.000001348 -0.000245601 0.000122729 51 6 -0.000170552 0.004903906 0.001535556 52 7 -0.001451203 -0.003725132 -0.001923868 53 7 0.001438165 0.004841994 -0.001968734 54 6 0.001099243 0.000080274 0.000530214 55 6 0.000193190 -0.000878015 -0.001432917 56 6 -0.001005548 0.000996980 0.001085197 57 6 0.000168131 -0.000861848 0.000771654 58 6 -0.000103943 0.000638001 -0.000662282 59 6 -0.000735738 -0.000799288 0.000211524 60 6 0.000597006 0.000804457 0.000550729 61 6 0.000006118 -0.001067122 0.000118972 62 6 0.000057471 -0.000340204 0.000791469 63 6 0.000552334 -0.000158629 0.000090734 64 6 -0.000234348 0.000043733 -0.000080977 65 6 -0.000100401 -0.000140917 -0.000618984 66 1 0.000271062 -0.000226446 -0.000124995 67 1 0.000039611 -0.000165752 -0.000042303 68 1 -0.000228495 -0.000019216 0.000015123 69 1 0.000271006 -0.000470615 0.000468268 70 1 0.000335246 -0.000245261 -0.000380900 71 1 0.000179818 -0.000380089 -0.000129593 72 1 0.000078296 0.000090501 -0.000033384 73 1 0.000765020 -0.001247395 0.002719587 74 7 -0.000232209 -0.001031952 0.001961580 75 6 0.000459003 -0.001852319 -0.002461570 76 6 -0.000962039 -0.001049201 -0.001674995 77 6 -0.000079985 0.000307052 0.000157576 78 6 0.000172552 -0.000192817 0.000011422 79 6 -0.000031081 0.000173621 0.000641844 80 6 -0.000231423 0.003451823 0.002554880 81 6 0.000924778 -0.002992016 -0.002279196 82 6 0.001013212 0.002017373 -0.000872990 83 6 -0.001556872 0.000044924 0.002233241 84 6 0.000362499 -0.000438509 -0.000255485 85 6 -0.000634624 0.000196001 0.000159122 86 6 -0.000955469 -0.000042524 -0.000604625 87 1 0.000366778 -0.000045302 0.000452282 88 1 0.000138129 0.000331806 0.000406891 89 1 0.000265817 -0.000022262 0.000214260 90 1 -0.000768126 -0.001501296 -0.000633606 91 1 0.000415934 -0.000024367 -0.000407231 92 1 0.000151747 -0.000391628 -0.000362237 93 1 0.000058442 0.000106259 -0.000148138 94 1 -0.000757352 0.001800174 0.001602329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435907 RMS 0.001114667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537892 RMS 0.000882596 Search for a local minimum. Step number 77 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 DE= 1.26D-03 DEPred=-1.52D-04 R=-8.31D+00 Trust test=-8.31D+00 RLast= 3.82D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 ITU= 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00082 0.00197 0.00381 0.00460 0.00589 Eigenvalues --- 0.00642 0.00754 0.01101 0.01208 0.01422 Eigenvalues --- 0.01486 0.01585 0.01655 0.01676 0.01731 Eigenvalues --- 0.01749 0.01760 0.01801 0.01826 0.01860 Eigenvalues --- 0.01881 0.01885 0.01898 0.01916 0.01924 Eigenvalues --- 0.01931 0.01932 0.01942 0.01950 0.01962 Eigenvalues --- 0.01981 0.01998 0.02017 0.02036 0.02044 Eigenvalues --- 0.02057 0.02109 0.02117 0.02120 0.02122 Eigenvalues --- 0.02124 0.02126 0.02129 0.02132 0.02139 Eigenvalues --- 0.02148 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02165 0.02171 Eigenvalues --- 0.02176 0.02182 0.02185 0.02191 0.02192 Eigenvalues --- 0.02194 0.02197 0.02197 0.02197 0.02199 Eigenvalues --- 0.02203 0.02204 0.02206 0.02208 0.02211 Eigenvalues --- 0.02215 0.02219 0.02239 0.02255 0.02294 Eigenvalues --- 0.02337 0.02419 0.02508 0.02626 0.02757 Eigenvalues --- 0.03176 0.03826 0.05005 0.05097 0.05575 Eigenvalues --- 0.05832 0.06555 0.08610 0.11509 0.14031 Eigenvalues --- 0.14731 0.15422 0.15449 0.15652 0.15742 Eigenvalues --- 0.15852 0.15926 0.15973 0.15982 0.15992 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16009 0.16017 0.16046 0.16081 0.16109 Eigenvalues --- 0.16269 0.17833 0.19158 0.20826 0.21103 Eigenvalues --- 0.21427 0.21817 0.21971 0.21989 0.21992 Eigenvalues --- 0.22001 0.22006 0.22095 0.22221 0.22428 Eigenvalues --- 0.22590 0.22614 0.22629 0.22655 0.22846 Eigenvalues --- 0.22867 0.23198 0.23565 0.23818 0.24145 Eigenvalues --- 0.24299 0.24395 0.24497 0.24542 0.24583 Eigenvalues --- 0.24763 0.24839 0.24923 0.24935 0.24993 Eigenvalues --- 0.25010 0.25244 0.25394 0.25449 0.25805 Eigenvalues --- 0.26077 0.27066 0.28482 0.30219 0.33756 Eigenvalues --- 0.34699 0.35138 0.35307 0.35553 0.35561 Eigenvalues --- 0.35565 0.35571 0.35572 0.35576 0.35580 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35586 Eigenvalues --- 0.35588 0.35591 0.35592 0.35599 0.35601 Eigenvalues --- 0.35604 0.35605 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35652 0.35682 0.35703 0.35735 Eigenvalues --- 0.35834 0.36004 0.36052 0.36135 0.36328 Eigenvalues --- 0.36516 0.36662 0.37195 0.37432 0.37984 Eigenvalues --- 0.38742 0.39613 0.39650 0.40142 0.40526 Eigenvalues --- 0.40664 0.40867 0.41016 0.41075 0.41325 Eigenvalues --- 0.41715 0.42058 0.42378 0.42601 0.42689 Eigenvalues --- 0.42812 0.42846 0.42874 0.42954 0.43015 Eigenvalues --- 0.43112 0.43479 0.43546 0.43712 0.43798 Eigenvalues --- 0.43823 0.43977 0.44307 0.44391 0.44607 Eigenvalues --- 0.44628 0.44652 0.44796 0.44990 0.45136 Eigenvalues --- 0.45325 0.45527 0.45757 0.45967 0.46196 Eigenvalues --- 0.46277 0.46290 0.46314 0.46355 0.46626 Eigenvalues --- 0.46698 0.46806 0.46963 0.46975 0.47001 Eigenvalues --- 0.47014 0.47103 0.47123 0.47149 0.47257 Eigenvalues --- 0.47379 0.47416 0.47446 0.47476 0.47830 Eigenvalues --- 0.48156 0.49742 0.58629 0.64674 1.26699 Eigenvalues --- 1.34645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 RFO step: Lambda=-2.72109702D-03. EnCoef did 10 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27656 0.40373 0.03693 0.28278 Iteration 1 RMS(Cart)= 0.05480840 RMS(Int)= 0.00042250 Iteration 2 RMS(Cart)= 0.00135939 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 0.00278 0.00167 0.00000 0.00166 2.66716 R2 2.67119 0.00084 -0.00478 0.00000 -0.00478 2.66641 R3 2.66977 0.00189 0.00259 0.00000 0.00259 2.67236 R4 2.67118 -0.00395 -0.00822 0.00000 -0.00823 2.66295 R5 2.66450 -0.00099 0.00256 0.00000 0.00256 2.66706 R6 2.63656 0.00050 0.00332 0.00000 0.00332 2.63988 R7 2.70169 0.00002 0.00073 0.00000 0.00073 2.70243 R8 2.64208 -0.00080 -0.00010 0.00000 -0.00010 2.64199 R9 2.67222 -0.00145 -0.00438 0.00000 -0.00438 2.66784 R10 2.66409 -0.00184 -0.00492 0.00000 -0.00492 2.65917 R11 2.70164 -0.00014 0.00010 0.00000 0.00010 2.70174 R12 2.66195 0.00083 0.00207 0.00000 0.00207 2.66402 R13 2.66724 -0.00183 -0.00822 0.00000 -0.00825 2.65899 R14 2.65331 0.00320 -0.00056 0.00000 -0.00058 2.65272 R15 2.62977 -0.00030 -0.00055 0.00000 -0.00056 2.62921 R16 2.66718 -0.00071 0.00021 0.00000 0.00022 2.66740 R17 2.62816 -0.00068 -0.00089 0.00000 -0.00089 2.62727 R18 2.04596 -0.00020 -0.00024 0.00000 -0.00024 2.04573 R19 2.64856 -0.00036 0.00011 0.00000 0.00012 2.64868 R20 2.04821 -0.00016 -0.00026 0.00000 -0.00026 2.04795 R21 2.62424 -0.00037 -0.00037 0.00000 -0.00036 2.62388 R22 2.04788 -0.00017 -0.00034 0.00000 -0.00034 2.04753 R23 2.63840 0.00004 0.00023 0.00000 0.00023 2.63864 R24 2.04869 -0.00026 -0.00046 0.00000 -0.00046 2.04823 R25 2.73516 -0.00046 -0.00058 0.00000 -0.00055 2.73461 R26 2.66539 0.00067 0.00156 0.00000 0.00156 2.66695 R27 2.63954 -0.00034 -0.00046 0.00000 -0.00046 2.63908 R28 2.62307 0.00327 0.00241 0.00000 0.00241 2.62547 R29 2.62417 0.00068 0.00172 0.00000 0.00172 2.62590 R30 2.04123 0.00034 0.00228 0.00000 0.00228 2.04351 R31 2.65043 -0.00099 -0.00076 0.00000 -0.00075 2.64968 R32 2.04766 0.00001 0.00012 0.00000 0.00012 2.04778 R33 2.62394 -0.00018 0.00002 0.00000 0.00002 2.62396 R34 2.04844 -0.00034 -0.00071 0.00000 -0.00071 2.04773 R35 2.04871 -0.00025 -0.00045 0.00000 -0.00045 2.04826 R36 2.17994 -0.00463 -0.00311 0.00000 -0.00311 2.17683 R37 2.64549 0.00042 0.00191 0.00000 0.00190 2.64740 R38 2.64896 -0.00007 -0.00014 0.00000 -0.00014 2.64882 R39 2.63012 -0.00066 -0.00134 0.00000 -0.00134 2.62878 R40 2.67219 -0.00086 -0.00230 0.00000 -0.00231 2.66988 R41 2.62731 -0.00022 -0.00032 0.00000 -0.00031 2.62700 R42 2.04626 -0.00007 -0.00030 0.00000 -0.00030 2.04596 R43 2.64910 0.00015 0.00024 0.00000 0.00025 2.64934 R44 2.04857 -0.00026 -0.00049 0.00000 -0.00049 2.04809 R45 2.62425 -0.00001 -0.00006 0.00000 -0.00006 2.62419 R46 2.04805 -0.00024 -0.00049 0.00000 -0.00049 2.04756 R47 2.63993 -0.00054 -0.00062 0.00000 -0.00062 2.63931 R48 2.04876 -0.00022 -0.00046 0.00000 -0.00046 2.04831 R49 2.73479 0.00032 0.00041 0.00000 0.00041 2.73521 R50 2.67225 -0.00105 -0.00217 0.00000 -0.00218 2.67007 R51 2.63945 -0.00025 -0.00058 0.00000 -0.00058 2.63886 R52 2.62999 -0.00051 -0.00129 0.00000 -0.00129 2.62870 R53 2.62718 -0.00017 -0.00007 0.00000 -0.00007 2.62711 R54 2.04654 -0.00020 -0.00043 0.00000 -0.00043 2.04610 R55 2.64942 -0.00006 0.00006 0.00000 0.00006 2.64948 R56 2.04839 -0.00018 -0.00042 0.00000 -0.00042 2.04797 R57 2.62383 0.00021 0.00022 0.00000 0.00022 2.62405 R58 2.04802 -0.00022 -0.00048 0.00000 -0.00048 2.04754 R59 2.04884 -0.00025 -0.00048 0.00000 -0.00048 2.04835 R60 2.17974 -0.00433 -0.00295 0.00000 -0.00295 2.17679 R61 2.65892 0.00068 -0.00357 0.00000 -0.00358 2.65534 R62 2.67277 -0.00366 -0.00943 0.00000 -0.00944 2.66333 R63 2.62305 0.00276 0.00003 0.00000 0.00002 2.62307 R64 2.66514 0.00054 0.00111 0.00000 0.00112 2.66625 R65 2.62288 0.00127 0.00265 0.00000 0.00265 2.62553 R66 2.03756 0.00157 0.00202 0.00000 0.00202 2.03958 R67 2.65018 -0.00072 -0.00061 0.00000 -0.00061 2.64957 R68 2.04802 -0.00009 -0.00001 0.00000 -0.00001 2.04800 R69 2.62173 0.00085 0.00127 0.00000 0.00128 2.62301 R70 2.04836 -0.00034 -0.00070 0.00000 -0.00070 2.04766 R71 2.63973 -0.00050 -0.00076 0.00000 -0.00076 2.63897 R72 2.04892 -0.00031 -0.00050 0.00000 -0.00050 2.04842 R73 2.72973 0.00125 0.00120 0.00000 0.00122 2.73095 R74 2.66680 -0.00090 -0.00037 0.00000 -0.00037 2.66642 R75 2.63794 0.00016 0.00056 0.00000 0.00056 2.63850 R76 2.63230 -0.00139 -0.00236 0.00000 -0.00237 2.62994 R77 2.62785 -0.00044 -0.00082 0.00000 -0.00082 2.62703 R78 2.04486 0.00026 -0.00032 0.00000 -0.00032 2.04455 R79 2.64758 0.00011 0.00084 0.00000 0.00084 2.64842 R80 2.04815 -0.00012 -0.00025 0.00000 -0.00025 2.04791 R81 2.62284 0.00033 0.00010 0.00000 0.00010 2.62294 R82 2.04774 -0.00013 -0.00027 0.00000 -0.00027 2.04748 R83 2.04889 -0.00036 -0.00054 0.00000 -0.00054 2.04835 R84 2.65957 0.00008 -0.00303 0.00000 -0.00302 2.65655 R85 2.65502 0.00122 0.00167 0.00000 0.00168 2.65670 R86 2.63030 -0.00052 -0.00201 0.00000 -0.00201 2.62829 R87 2.66762 -0.00027 0.00000 0.00000 0.00000 2.66763 R88 2.62682 -0.00031 -0.00052 0.00000 -0.00052 2.62630 R89 2.04446 -0.00070 -0.00071 0.00000 -0.00071 2.04375 R90 2.64964 -0.00078 -0.00067 0.00000 -0.00067 2.64897 R91 2.04837 -0.00017 -0.00034 0.00000 -0.00034 2.04804 R92 2.62384 -0.00054 -0.00044 0.00000 -0.00044 2.62340 R93 2.04807 -0.00018 -0.00039 0.00000 -0.00039 2.04768 R94 2.63944 -0.00026 -0.00024 0.00000 -0.00024 2.63920 R95 2.04902 -0.00032 -0.00063 0.00000 -0.00063 2.04839 R96 2.73425 -0.00114 -0.00292 0.00000 -0.00293 2.73132 R97 2.66883 -0.00018 0.00014 0.00000 0.00012 2.66895 R98 2.63824 0.00028 0.00051 0.00000 0.00050 2.63874 R99 2.63409 -0.00237 -0.00360 0.00000 -0.00360 2.63049 R100 2.62649 -0.00016 -0.00058 0.00000 -0.00057 2.62592 R101 2.04324 -0.00083 -0.00047 0.00000 -0.00047 2.04276 R102 2.64743 0.00015 0.00078 0.00000 0.00079 2.64822 R103 2.04833 -0.00013 -0.00033 0.00000 -0.00033 2.04799 R104 2.62362 -0.00058 -0.00121 0.00000 -0.00121 2.62241 R105 2.04819 -0.00022 -0.00044 0.00000 -0.00044 2.04775 R106 2.04888 -0.00024 -0.00041 0.00000 -0.00041 2.04847 A1 2.08875 -0.00242 -0.00657 0.00000 -0.00655 2.08220 A2 2.09687 0.00315 0.00314 0.00000 0.00319 2.10006 A3 2.09755 -0.00073 0.00332 0.00000 0.00337 2.10092 A4 2.08303 0.00126 0.00517 0.00000 0.00519 2.08821 A5 2.11978 0.00428 0.00769 0.00000 0.00774 2.12752 A6 2.07997 -0.00554 -0.01269 0.00000 -0.01263 2.06734 A7 2.11478 0.00051 0.00086 0.00000 0.00088 2.11567 A8 2.09926 -0.00201 -0.00506 0.00000 -0.00500 2.09426 A9 2.06590 0.00152 0.00581 0.00000 0.00587 2.07177 A10 2.07957 -0.00090 -0.00583 0.00000 -0.00583 2.07374 A11 2.10312 0.00029 0.00292 0.00000 0.00292 2.10604 A12 2.10050 0.00061 0.00290 0.00000 0.00291 2.10340 A13 2.11144 0.00094 0.00282 0.00000 0.00284 2.11428 A14 2.07121 0.00021 0.00208 0.00000 0.00210 2.07331 A15 2.09805 -0.00113 -0.00390 0.00000 -0.00388 2.09417 A16 2.08716 0.00063 0.00393 0.00000 0.00394 2.09110 A17 2.11804 0.00268 0.00254 0.00000 0.00255 2.12059 A18 2.07786 -0.00332 -0.00671 0.00000 -0.00669 2.07117 A19 2.20082 -0.00269 -0.00116 0.00000 -0.00097 2.19985 A20 2.18645 0.00176 0.00187 0.00000 0.00205 2.18850 A21 1.88164 0.00089 0.00579 0.00000 0.00586 1.88750 A22 2.26063 -0.00032 -0.00068 0.00000 -0.00064 2.25999 A23 1.89852 0.00031 -0.00113 0.00000 -0.00115 1.89737 A24 2.12374 0.00000 0.00186 0.00000 0.00189 2.12562 A25 2.05381 0.00027 -0.00086 0.00000 -0.00086 2.05294 A26 2.12187 0.00004 0.00151 0.00000 0.00152 2.12339 A27 2.10748 -0.00031 -0.00064 0.00000 -0.00063 2.10685 A28 2.11867 -0.00012 0.00003 0.00000 0.00004 2.11870 A29 2.07822 0.00005 0.00010 0.00000 0.00011 2.07832 A30 2.08630 0.00007 -0.00015 0.00000 -0.00015 2.08615 A31 2.10506 -0.00008 0.00041 0.00000 0.00042 2.10547 A32 2.08637 0.00001 -0.00027 0.00000 -0.00027 2.08610 A33 2.09176 0.00007 -0.00014 0.00000 -0.00014 2.09162 A34 2.07673 0.00015 0.00026 0.00000 0.00026 2.07699 A35 2.10604 -0.00016 -0.00081 0.00000 -0.00081 2.10523 A36 2.10041 0.00001 0.00055 0.00000 0.00055 2.10096 A37 2.08825 -0.00022 -0.00164 0.00000 -0.00164 2.08661 A38 1.87176 0.00004 -0.00120 0.00000 -0.00118 1.87058 A39 2.32313 0.00019 0.00284 0.00000 0.00285 2.32598 A40 1.86515 0.00113 0.00200 0.00000 0.00201 1.86716 A41 2.33709 -0.00221 -0.00494 0.00000 -0.00494 2.33215 A42 2.08041 0.00107 0.00289 0.00000 0.00288 2.08328 A43 1.90742 -0.00238 -0.00587 0.00000 -0.00588 1.90154 A44 2.24259 0.00415 0.00836 0.00000 0.00841 2.25100 A45 2.13052 -0.00173 -0.00145 0.00000 -0.00143 2.12910 A46 2.05594 -0.00030 -0.00291 0.00000 -0.00292 2.05302 A47 2.09746 0.00362 0.01511 0.00000 0.01512 2.11258 A48 2.12970 -0.00332 -0.01214 0.00000 -0.01213 2.11757 A49 2.11231 0.00089 0.00414 0.00000 0.00414 2.11645 A50 2.08325 -0.00046 -0.00281 0.00000 -0.00281 2.08044 A51 2.08762 -0.00043 -0.00133 0.00000 -0.00133 2.08629 A52 2.10861 -0.00023 -0.00165 0.00000 -0.00165 2.10697 A53 2.08705 -0.00013 -0.00084 0.00000 -0.00084 2.08621 A54 2.08747 0.00036 0.00250 0.00000 0.00250 2.08997 A55 2.07768 0.00030 -0.00077 0.00000 -0.00077 2.07692 A56 2.10576 -0.00058 -0.00253 0.00000 -0.00253 2.10323 A57 2.09972 0.00028 0.00329 0.00000 0.00329 2.10301 A58 2.20191 -0.00083 -0.00537 0.00000 -0.00535 2.19656 A59 2.18597 0.00062 0.00536 0.00000 0.00538 2.19135 A60 1.89527 0.00022 0.00001 0.00000 0.00000 1.89527 A61 2.25739 -0.00022 -0.00122 0.00000 -0.00118 2.25621 A62 1.89738 -0.00041 -0.00067 0.00000 -0.00065 1.89673 A63 2.12841 0.00063 0.00176 0.00000 0.00177 2.13019 A64 2.05175 -0.00031 -0.00103 0.00000 -0.00104 2.05071 A65 2.12214 -0.00005 -0.00047 0.00000 -0.00046 2.12167 A66 2.10929 0.00036 0.00150 0.00000 0.00151 2.11080 A67 2.11848 -0.00014 -0.00022 0.00000 -0.00022 2.11825 A68 2.07994 -0.00005 -0.00055 0.00000 -0.00055 2.07939 A69 2.08476 0.00019 0.00078 0.00000 0.00078 2.08554 A70 2.10690 0.00005 0.00032 0.00000 0.00032 2.10722 A71 2.08578 -0.00002 -0.00020 0.00000 -0.00020 2.08558 A72 2.09050 -0.00003 -0.00012 0.00000 -0.00012 2.09037 A73 2.07809 -0.00018 -0.00066 0.00000 -0.00067 2.07742 A74 2.10228 0.00027 0.00105 0.00000 0.00105 2.10333 A75 2.10281 -0.00009 -0.00038 0.00000 -0.00037 2.10243 A76 2.08273 -0.00005 -0.00017 0.00000 -0.00017 2.08255 A77 1.86783 0.00021 0.00037 0.00000 0.00037 1.86821 A78 2.33256 -0.00015 -0.00017 0.00000 -0.00014 2.33242 A79 1.86791 0.00013 0.00054 0.00000 0.00054 1.86845 A80 2.33225 -0.00002 -0.00015 0.00000 -0.00012 2.33213 A81 2.08297 -0.00011 -0.00037 0.00000 -0.00037 2.08260 A82 1.89635 -0.00014 -0.00027 0.00000 -0.00026 1.89609 A83 2.25818 -0.00040 -0.00193 0.00000 -0.00190 2.25629 A84 2.12865 0.00054 0.00205 0.00000 0.00206 2.13071 A85 2.05129 -0.00013 -0.00129 0.00000 -0.00130 2.04999 A86 2.12150 -0.00001 0.00014 0.00000 0.00015 2.12165 A87 2.11039 0.00014 0.00114 0.00000 0.00115 2.11154 A88 2.11855 -0.00018 -0.00010 0.00000 -0.00010 2.11846 A89 2.07966 -0.00000 -0.00033 0.00000 -0.00033 2.07933 A90 2.08497 0.00018 0.00042 0.00000 0.00042 2.08540 A91 2.10718 -0.00002 0.00032 0.00000 0.00032 2.10750 A92 2.08576 -0.00004 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0.00392 0.00000 0.00393 3.12383 D206 -0.01874 -0.00026 -0.00139 0.00000 -0.00139 -0.02013 D207 0.01684 -0.00015 -0.01552 0.00000 -0.01551 0.00133 D208 -3.12181 -0.00018 -0.02083 0.00000 -0.02083 3.14055 D209 -0.00677 -0.00005 0.00151 0.00000 0.00152 -0.00526 D210 3.13124 0.00011 0.00674 0.00000 0.00674 3.13798 D211 3.13192 -0.00002 0.00674 0.00000 0.00675 3.13867 D212 -0.01325 0.00014 0.01198 0.00000 0.01198 -0.00128 D213 -0.00540 0.00017 0.00931 0.00000 0.00931 0.00391 D214 3.14013 0.00007 0.00426 0.00000 0.00425 -3.13881 D215 3.13980 0.00001 0.00405 0.00000 0.00405 -3.13933 D216 0.00214 -0.00009 -0.00100 0.00000 -0.00100 0.00114 D217 0.00751 -0.00008 -0.00599 0.00000 -0.00599 0.00152 D218 -3.13161 -0.00017 -0.01143 0.00000 -0.01143 3.14015 D219 -3.13802 0.00002 -0.00092 0.00000 -0.00092 -3.13894 D220 0.00605 -0.00007 -0.00636 0.00000 -0.00636 -0.00031 D221 0.03019 0.00077 -0.00378 0.00000 -0.00379 0.02640 D222 -3.13251 -0.00008 -0.01234 0.00000 -0.01236 3.13832 D223 -3.10748 0.00053 0.00268 0.00000 0.00268 -3.10480 D224 0.01300 -0.00031 -0.00589 0.00000 -0.00589 0.00711 D225 -3.14016 -0.00026 0.00741 0.00000 0.00739 -3.13277 D226 0.03494 0.00029 -0.00037 0.00000 -0.00037 0.03457 D227 -0.00254 -0.00002 0.00088 0.00000 0.00089 -0.00165 D228 -3.11062 0.00053 -0.00690 0.00000 -0.00687 -3.11749 D229 3.11338 -0.00023 0.00714 0.00000 0.00713 3.12051 D230 -0.04699 0.00066 0.02117 0.00000 0.02116 -0.02583 D231 -0.00471 0.00069 0.01659 0.00000 0.01659 0.01188 D232 3.11811 0.00158 0.03062 0.00000 0.03062 -3.13446 D233 -3.11220 0.00002 -0.01061 0.00000 -0.01061 -3.12281 D234 -0.01809 0.00050 0.00845 0.00000 0.00844 -0.00965 D235 0.01022 -0.00072 -0.01830 0.00000 -0.01829 -0.00807 D236 3.10433 -0.00024 0.00076 0.00000 0.00076 3.10508 D237 -0.00508 -0.00009 -0.00314 0.00000 -0.00314 -0.00822 D238 3.14026 -0.00003 -0.00217 0.00000 -0.00216 3.13810 D239 -3.12804 -0.00098 -0.01706 0.00000 -0.01707 3.13808 D240 0.01730 -0.00092 -0.01608 0.00000 -0.01609 0.00121 D241 0.00946 -0.00049 -0.00874 0.00000 -0.00874 0.00072 D242 -3.12263 -0.00034 -0.01141 0.00000 -0.01140 -3.13403 D243 -3.13589 -0.00055 -0.00973 0.00000 -0.00973 3.13757 D244 0.01520 -0.00040 -0.01239 0.00000 -0.01239 0.00281 D245 -0.00379 0.00045 0.00712 0.00000 0.00712 0.00333 D246 -3.12870 0.00006 0.00120 0.00000 0.00121 -3.12749 D247 3.12828 0.00030 0.00979 0.00000 0.00979 3.13807 D248 0.00337 -0.00009 0.00387 0.00000 0.00388 0.00724 D249 -0.00576 0.00013 0.00601 0.00000 0.00600 0.00024 D250 -3.08503 -0.00055 -0.01904 0.00000 -0.01903 -3.10407 D251 3.11911 0.00053 0.01197 0.00000 0.01197 3.13108 D252 0.03983 -0.00014 -0.01308 0.00000 -0.01307 0.02677 D253 0.01632 -0.00052 -0.00781 0.00000 -0.00780 0.00852 D254 3.10271 0.00010 0.02008 0.00000 0.02010 3.12281 D255 3.10119 0.00012 0.01502 0.00000 0.01503 3.11622 D256 -0.09560 0.00074 0.04291 0.00000 0.04293 -0.05267 D257 -0.00855 0.00033 0.00429 0.00000 0.00428 -0.00427 D258 3.10262 -0.00012 0.01146 0.00000 0.01146 3.11408 D259 -3.10404 -0.00011 -0.01892 0.00000 -0.01891 -3.12295 D260 0.00713 -0.00056 -0.01175 0.00000 -0.01173 -0.00460 D261 -3.08605 -0.00057 -0.02646 0.00000 -0.02647 -3.11252 D262 0.03913 -0.00017 -0.01934 0.00000 -0.01934 0.01979 D263 -0.00508 0.00008 0.00413 0.00000 0.00412 -0.00096 D264 3.12009 0.00048 0.01125 0.00000 0.01125 3.13135 D265 3.10335 -0.00005 0.01801 0.00000 0.01799 3.12134 D266 -0.04866 0.00049 0.03041 0.00000 0.03040 -0.01826 D267 -0.00097 0.00054 0.00930 0.00000 0.00930 0.00833 D268 3.13021 0.00107 0.02170 0.00000 0.02170 -3.13127 D269 -0.00718 -0.00004 0.00045 0.00000 0.00045 -0.00673 D270 -3.14008 -0.00013 -0.00170 0.00000 -0.00170 3.14141 D271 -3.13848 -0.00057 -0.01181 0.00000 -0.01181 3.13289 D272 0.01180 -0.00066 -0.01396 0.00000 -0.01396 -0.00216 D273 0.00928 -0.00043 -0.00789 0.00000 -0.00788 0.00139 D274 -3.12225 -0.00035 -0.01203 0.00000 -0.01203 -3.13428 D275 -3.14102 -0.00034 -0.00575 0.00000 -0.00575 3.13642 D276 0.01063 -0.00027 -0.00989 0.00000 -0.00989 0.00074 D277 -0.00288 0.00040 0.00542 0.00000 0.00542 0.00253 D278 -3.12812 0.00001 -0.00166 0.00000 -0.00166 -3.12978 D279 3.12862 0.00032 0.00957 0.00000 0.00957 3.13819 D280 0.00339 -0.00006 0.00250 0.00000 0.00250 0.00589 Item Value Threshold Converged? Maximum Force 0.005538 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.304730 0.001800 NO RMS Displacement 0.055208 0.001200 NO Predicted change in Energy=-1.295175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661675 -0.015199 -0.007665 2 6 0 -0.033208 1.195604 -0.215364 3 6 0 -1.442205 1.195675 -0.237556 4 6 0 -2.170055 0.025958 -0.006241 5 6 0 -1.475663 -1.162201 0.240177 6 6 0 -0.069102 -1.199965 0.223049 7 7 0 0.577586 -2.427673 0.471837 8 6 0 0.511794 -3.576951 -0.337301 9 6 0 -0.075653 -3.746676 -1.587048 10 6 0 0.025505 -4.999063 -2.182196 11 6 0 0.701987 -6.053566 -1.553755 12 6 0 1.290596 -5.874565 -0.308995 13 6 0 1.195395 -4.627512 0.311868 14 6 0 1.666926 -4.111825 1.579072 15 6 0 1.261702 -2.761887 1.651170 16 6 0 1.485020 -1.985788 2.781685 17 6 0 2.168364 -2.571220 3.840552 18 6 0 2.604775 -3.902252 3.777943 19 6 0 2.351356 -4.679790 2.655776 20 1 0 2.672702 -5.714312 2.619446 21 1 0 3.138004 -4.329620 4.618920 22 1 0 2.363051 -1.986578 4.731934 23 1 0 1.135041 -0.963982 2.834643 24 1 0 1.814659 -6.689840 0.176262 25 1 0 0.765222 -7.016424 -2.046597 26 1 0 -0.426844 -5.158492 -3.154013 27 1 0 -0.594426 -2.937850 -2.085642 28 6 0 -2.217869 -2.335158 0.582729 29 7 0 -2.813712 -3.275760 0.877986 30 7 0 -3.581654 0.041405 -0.021162 31 6 0 -4.408568 0.477334 1.022301 32 6 0 -4.059328 0.969368 2.275725 33 6 0 -5.091666 1.327341 3.135170 34 6 0 -6.435127 1.196306 2.756397 35 6 0 -6.774434 0.698157 1.505358 36 6 0 -5.755891 0.331978 0.622667 37 6 0 -5.744110 -0.208334 -0.720060 38 6 0 -4.390198 -0.381824 -1.085062 39 6 0 -4.018553 -0.881559 -2.328909 40 6 0 -5.035957 -1.217931 -3.214584 41 6 0 -6.385738 -1.058482 -2.870502 42 6 0 -6.746948 -0.553292 -1.628535 43 1 0 -7.791585 -0.429158 -1.367279 44 1 0 -7.153958 -1.331474 -3.584165 45 1 0 -4.777185 -1.610567 -4.190990 46 1 0 -2.978133 -1.001938 -2.603476 47 1 0 -7.814352 0.595419 1.217449 48 1 0 -7.215626 1.485108 3.450252 49 1 0 -4.849731 1.716272 4.117424 50 1 0 -3.024211 1.070822 2.576439 51 6 0 -2.151828 2.391371 -0.571962 52 7 0 -2.722025 3.350124 -0.859294 53 7 0 0.642555 2.417150 -0.422914 54 6 0 1.358089 2.785361 -1.574811 55 6 0 1.596082 2.058299 -2.733033 56 6 0 2.317061 2.675018 -3.748024 57 6 0 2.780489 3.991958 -3.618575 58 6 0 2.515561 4.722364 -2.468374 59 6 0 1.792902 4.120423 -1.436098 60 6 0 1.310314 4.594715 -0.159137 61 6 0 0.588674 3.536172 0.432198 62 6 0 -0.022388 3.676429 1.674684 63 6 0 0.099159 4.901486 2.320459 64 6 0 0.816273 5.961374 1.749021 65 6 0 1.424974 5.814636 0.510273 66 1 0 1.978909 6.633649 0.066085 67 1 0 0.893799 6.902510 2.280226 68 1 0 -0.371394 5.034699 3.287543 69 1 0 -0.577510 2.867942 2.131579 70 1 0 2.857715 5.746637 -2.374570 71 1 0 3.341351 4.444441 -4.427794 72 1 0 2.520415 2.123403 -4.658461 73 1 0 1.237603 1.046285 -2.843523 74 7 0 2.075315 -0.041010 -0.035702 75 6 0 2.864065 -0.676303 -1.010645 76 6 0 2.473645 -1.376191 -2.147368 77 6 0 3.471548 -1.890058 -2.966890 78 6 0 4.828618 -1.704145 -2.668940 79 6 0 5.212544 -0.996827 -1.537781 80 6 0 4.225924 -0.475922 -0.697699 81 6 0 4.272450 0.322315 0.506332 82 6 0 2.936638 0.571060 0.891631 83 6 0 2.634573 1.293255 2.042648 84 6 0 3.693504 1.775011 2.802580 85 6 0 5.024472 1.538559 2.433156 86 6 0 5.320439 0.812394 1.288228 87 1 0 6.350358 0.620905 1.009544 88 1 0 5.827592 1.922282 3.051208 89 1 0 3.482163 2.340170 3.702828 90 1 0 1.613074 1.476981 2.344821 91 1 0 6.262020 -0.842242 -1.314902 92 1 0 5.582308 -2.111655 -3.332295 93 1 0 3.190748 -2.441820 -3.856428 94 1 0 1.430132 -1.523842 -2.390129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531585 0.0437733 0.0332182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2584819407 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2403919173 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.62D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002854 -0.000796 -0.001592 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160703283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1828 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 9.16D-15 for 4054 4025. Error on total polarization charges = 0.09905 SCF Done: E(RB3LYP) = -2482.49727124 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920921 0.001155062 0.000040700 2 6 0.000565228 0.000325807 -0.000888487 3 6 -0.000413374 -0.000152610 0.000180759 4 6 0.000461182 -0.000792848 -0.000172137 5 6 0.000488379 0.000915147 -0.000070731 6 6 -0.000258020 0.000115794 0.001681568 7 7 -0.000147929 -0.000675637 0.000352220 8 6 0.000054870 0.000467351 0.000029297 9 6 0.000083883 -0.000623054 0.000064840 10 6 -0.000038562 0.000266734 0.000065280 11 6 -0.000047995 -0.000007169 -0.000087598 12 6 0.000105079 -0.000006343 0.000115728 13 6 -0.000082466 -0.000370994 -0.000111540 14 6 -0.000014760 0.000398446 0.000127339 15 6 0.000743613 -0.000086934 -0.000684761 16 6 0.000025903 0.000104915 0.000289886 17 6 -0.000199072 -0.000305627 -0.000265743 18 6 -0.000140082 0.000377279 -0.000108447 19 6 -0.000212972 -0.000131457 0.000314255 20 1 0.000105575 0.000058695 0.000120187 21 1 0.000186660 0.000055602 -0.000024609 22 1 0.000035389 -0.000016679 -0.000015260 23 1 -0.000484935 0.000046889 -0.001033219 24 1 0.000021625 0.000042785 0.000080479 25 1 0.000026731 0.000039167 -0.000011761 26 1 0.000023680 -0.000005959 -0.000054463 27 1 -0.000035953 -0.000239430 -0.000096954 28 6 0.000045859 -0.001408205 -0.000266878 29 7 -0.000193331 0.001106500 0.000183104 30 7 -0.000372972 -0.000210514 0.000203029 31 6 0.000288368 0.000283032 -0.000411520 32 6 -0.000053407 -0.000184268 -0.000032158 33 6 0.000011712 0.000227663 -0.000049673 34 6 -0.000005459 -0.000188551 -0.000077376 35 6 0.000043629 0.000107890 0.000194707 36 6 -0.000114485 0.000571955 -0.000011796 37 6 -0.000202026 -0.000639588 -0.000102514 38 6 0.000296123 0.000263149 0.000087952 39 6 0.000019880 0.000374113 0.000141584 40 6 0.000023051 -0.000169114 0.000094654 41 6 -0.000036425 0.000049820 0.000147206 42 6 0.000094084 -0.000188421 -0.000164055 43 1 -0.000090001 0.000059652 0.000009624 44 1 -0.000061314 0.000035221 0.000006309 45 1 0.000000022 0.000005052 -0.000037094 46 1 0.000032993 -0.000042337 -0.000057828 47 1 -0.000079407 -0.000048155 0.000013617 48 1 -0.000050746 -0.000009931 0.000026441 49 1 0.000004947 -0.000081378 0.000051904 50 1 -0.000039700 -0.000070771 0.000020300 51 6 -0.000218560 0.001380172 0.000049037 52 7 -0.000216367 -0.001097672 -0.000100338 53 7 0.000037163 0.001110240 -0.000469157 54 6 0.000506670 0.000287450 -0.000163265 55 6 -0.000484436 -0.000373531 0.000375452 56 6 -0.000490848 0.000414503 0.000831943 57 6 0.000281420 -0.000716275 0.000094231 58 6 -0.000183559 -0.000036486 -0.000335954 59 6 -0.000574043 0.000381833 0.000229096 60 6 0.000164408 0.000263734 0.000044229 61 6 0.000492261 -0.000312767 -0.000152841 62 6 -0.000007465 0.000098011 0.000163067 63 6 -0.000053541 -0.000050436 -0.000175642 64 6 0.000050975 -0.000028342 -0.000082019 65 6 0.000150332 -0.000154453 -0.000149587 66 1 0.000034796 -0.000114470 -0.000077527 67 1 0.000061332 -0.000044760 -0.000033232 68 1 0.000012042 0.000046323 0.000040062 69 1 0.000019411 -0.000366361 -0.000042997 70 1 0.000132246 -0.000102972 -0.000077847 71 1 0.000115517 -0.000109855 -0.000003884 72 1 -0.000035852 0.000132699 0.000019321 73 1 0.000409459 -0.001109886 0.000456912 74 7 0.000512412 0.000188950 -0.000626930 75 6 -0.000023754 -0.001188142 -0.000906333 76 6 0.000179424 -0.000434581 -0.000239906 77 6 -0.000092321 0.000245965 0.000226051 78 6 0.000099800 -0.000163538 -0.000074274 79 6 0.000177464 0.000133844 0.000368233 80 6 -0.000206364 0.001374363 0.001224718 81 6 0.000446440 -0.001199663 -0.001217608 82 6 -0.000036038 0.001303493 0.000130616 83 6 -0.000220736 -0.000367425 0.000857947 84 6 -0.000021715 -0.000229418 -0.000319074 85 6 -0.000126041 0.000288269 -0.000034417 86 6 -0.000390745 -0.000289133 -0.000109062 87 1 0.000162049 0.000002339 0.000224745 88 1 0.000085718 0.000130181 0.000093443 89 1 0.000133413 0.000044244 0.000068870 90 1 -0.000147353 -0.000443659 -0.000111808 91 1 0.000126560 -0.000044453 -0.000192702 92 1 0.000046686 -0.000141928 -0.000105135 93 1 -0.000002479 0.000007998 -0.000042615 94 1 -0.000397932 0.000487849 0.000539814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681568 RMS 0.000392623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823885 RMS 0.000283705 Search for a local minimum. Step number 78 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 DE= -1.24D-03 DEPred=-1.30D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4090D-02 8.1190D-01 Trust test= 9.59D-01 RLast= 2.71D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 ITU= -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00201 0.00342 0.00485 0.00547 0.00709 Eigenvalues --- 0.00784 0.00973 0.01218 0.01340 0.01428 Eigenvalues --- 0.01550 0.01568 0.01665 0.01684 0.01747 Eigenvalues --- 0.01762 0.01795 0.01810 0.01838 0.01852 Eigenvalues --- 0.01882 0.01893 0.01898 0.01920 0.01926 Eigenvalues --- 0.01932 0.01942 0.01954 0.01963 0.01964 Eigenvalues --- 0.01982 0.01998 0.02037 0.02052 0.02063 Eigenvalues --- 0.02083 0.02112 0.02118 0.02121 0.02123 Eigenvalues --- 0.02125 0.02128 0.02132 0.02135 0.02143 Eigenvalues --- 0.02152 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02161 0.02162 0.02164 0.02166 0.02172 Eigenvalues --- 0.02178 0.02184 0.02186 0.02193 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02201 Eigenvalues --- 0.02204 0.02205 0.02207 0.02208 0.02211 Eigenvalues --- 0.02216 0.02228 0.02241 0.02268 0.02309 Eigenvalues --- 0.02371 0.02509 0.02583 0.02669 0.02776 Eigenvalues --- 0.03081 0.03656 0.04994 0.05090 0.05327 Eigenvalues --- 0.06111 0.06731 0.09465 0.13205 0.13989 Eigenvalues --- 0.14847 0.15400 0.15476 0.15735 0.15786 Eigenvalues --- 0.15888 0.15929 0.15978 0.15984 0.15991 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16018 0.16059 0.16089 0.16131 Eigenvalues --- 0.16271 0.18604 0.20292 0.20925 0.21286 Eigenvalues --- 0.21666 0.21851 0.21974 0.21988 0.22000 Eigenvalues --- 0.22002 0.22010 0.22176 0.22342 0.22428 Eigenvalues --- 0.22594 0.22622 0.22642 0.22686 0.22938 Eigenvalues --- 0.22986 0.23230 0.23550 0.24032 0.24161 Eigenvalues --- 0.24255 0.24414 0.24492 0.24539 0.24590 Eigenvalues --- 0.24734 0.24899 0.24934 0.24958 0.25013 Eigenvalues --- 0.25031 0.25094 0.25471 0.25527 0.26102 Eigenvalues --- 0.26468 0.27676 0.29899 0.30649 0.33782 Eigenvalues --- 0.34802 0.35215 0.35435 0.35557 0.35565 Eigenvalues --- 0.35567 0.35572 0.35572 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35587 Eigenvalues --- 0.35591 0.35591 0.35598 0.35601 0.35602 Eigenvalues --- 0.35605 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35611 0.35643 0.35695 0.35710 0.35785 Eigenvalues --- 0.35874 0.36005 0.36070 0.36200 0.36422 Eigenvalues --- 0.36484 0.36663 0.37358 0.37517 0.38154 Eigenvalues --- 0.39149 0.39607 0.39654 0.40214 0.40661 Eigenvalues --- 0.40768 0.40858 0.41007 0.41282 0.41462 Eigenvalues --- 0.41671 0.42109 0.42431 0.42574 0.42761 Eigenvalues --- 0.42808 0.42854 0.42915 0.42961 0.43029 Eigenvalues --- 0.43139 0.43481 0.43688 0.43717 0.43845 Eigenvalues --- 0.43886 0.44072 0.44419 0.44616 0.44637 Eigenvalues --- 0.44652 0.44727 0.44868 0.45086 0.45179 Eigenvalues --- 0.45437 0.45639 0.45973 0.46178 0.46208 Eigenvalues --- 0.46282 0.46311 0.46341 0.46393 0.46668 Eigenvalues --- 0.46701 0.46917 0.46964 0.46998 0.47008 Eigenvalues --- 0.47033 0.47106 0.47143 0.47193 0.47366 Eigenvalues --- 0.47411 0.47428 0.47447 0.47532 0.48277 Eigenvalues --- 0.49190 0.51330 0.59408 0.62538 1.31431 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 RFO step: Lambda=-3.55501910D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19870 0.00000 0.20861 0.59269 0.00000 Iteration 1 RMS(Cart)= 0.01693676 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00008194 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 -0.00008 0.00009 0.00000 0.00009 2.66725 R2 2.66641 0.00040 0.00045 0.00000 0.00045 2.66687 R3 2.67236 -0.00031 -0.00118 0.00000 -0.00118 2.67119 R4 2.66295 -0.00068 -0.00200 0.00000 -0.00200 2.66095 R5 2.66706 -0.00091 0.00024 0.00000 0.00024 2.66730 R6 2.63988 0.00010 0.00033 0.00000 0.00033 2.64021 R7 2.70243 0.00000 0.00041 0.00000 0.00041 2.70284 R8 2.64199 -0.00056 -0.00131 0.00000 -0.00131 2.64068 R9 2.66784 -0.00029 -0.00103 0.00000 -0.00103 2.66682 R10 2.65917 0.00035 0.00031 0.00000 0.00031 2.65948 R11 2.70174 0.00019 0.00072 0.00000 0.00072 2.70246 R12 2.66402 0.00070 0.00143 0.00000 0.00143 2.66545 R13 2.65899 0.00022 -0.00052 0.00000 -0.00052 2.65847 R14 2.65272 0.00140 0.00172 0.00000 0.00171 2.65444 R15 2.62921 0.00017 0.00055 0.00000 0.00055 2.62976 R16 2.66740 -0.00009 0.00023 0.00000 0.00022 2.66763 R17 2.62727 -0.00031 -0.00051 0.00000 -0.00051 2.62676 R18 2.04573 -0.00024 -0.00033 0.00000 -0.00033 2.04540 R19 2.64868 -0.00018 -0.00008 0.00000 -0.00008 2.64860 R20 2.04795 -0.00004 -0.00006 0.00000 -0.00006 2.04789 R21 2.62388 -0.00022 -0.00035 0.00000 -0.00035 2.62354 R22 2.04753 -0.00004 -0.00007 0.00000 -0.00007 2.04746 R23 2.63864 0.00004 -0.00003 0.00000 -0.00003 2.63861 R24 2.04823 -0.00008 -0.00010 0.00000 -0.00010 2.04813 R25 2.73461 -0.00020 -0.00048 0.00000 -0.00048 2.73414 R26 2.66695 0.00023 0.00022 0.00000 0.00022 2.66717 R27 2.63908 -0.00016 -0.00039 0.00000 -0.00039 2.63868 R28 2.62547 0.00121 0.00064 0.00000 0.00064 2.62611 R29 2.62590 0.00024 0.00092 0.00000 0.00092 2.62681 R30 2.04351 -0.00008 -0.00001 0.00000 -0.00001 2.04350 R31 2.64968 -0.00054 -0.00091 0.00000 -0.00091 2.64876 R32 2.04778 0.00000 0.00007 0.00000 0.00007 2.04785 R33 2.62396 -0.00001 0.00019 0.00000 0.00019 2.62415 R34 2.04773 -0.00009 -0.00018 0.00000 -0.00018 2.04756 R35 2.04826 -0.00009 -0.00013 0.00000 -0.00013 2.04812 R36 2.17683 -0.00105 -0.00081 0.00000 -0.00081 2.17601 R37 2.64740 0.00026 0.00044 0.00000 0.00044 2.64784 R38 2.64882 0.00003 -0.00063 0.00000 -0.00063 2.64819 R39 2.62878 -0.00009 -0.00023 0.00000 -0.00023 2.62855 R40 2.66988 -0.00012 -0.00025 0.00000 -0.00025 2.66963 R41 2.62700 0.00001 0.00015 0.00000 0.00015 2.62715 R42 2.04596 0.00002 0.00004 0.00000 0.00004 2.04600 R43 2.64934 0.00004 0.00011 0.00000 0.00011 2.64946 R44 2.04809 -0.00008 -0.00013 0.00000 -0.00013 2.04795 R45 2.62419 0.00006 0.00018 0.00000 0.00018 2.62437 R46 2.04756 -0.00006 -0.00009 0.00000 -0.00009 2.04747 R47 2.63931 -0.00017 -0.00026 0.00000 -0.00026 2.63905 R48 2.04831 -0.00007 -0.00011 0.00000 -0.00011 2.04820 R49 2.73521 0.00020 0.00052 0.00000 0.00052 2.73572 R50 2.67007 -0.00028 -0.00044 0.00000 -0.00044 2.66963 R51 2.63886 0.00004 0.00005 0.00000 0.00005 2.63891 R52 2.62870 0.00002 -0.00009 0.00000 -0.00009 2.62860 R53 2.62711 0.00000 0.00008 0.00000 0.00008 2.62719 R54 2.04610 -0.00004 0.00001 0.00000 0.00001 2.04611 R55 2.64948 -0.00006 0.00004 0.00000 0.00004 2.64952 R56 2.04797 -0.00003 -0.00005 0.00000 -0.00005 2.04792 R57 2.62405 0.00017 0.00030 0.00000 0.00030 2.62435 R58 2.04754 -0.00005 -0.00008 0.00000 -0.00008 2.04746 R59 2.04835 -0.00008 -0.00014 0.00000 -0.00014 2.04822 R60 2.17679 -0.00104 -0.00078 0.00000 -0.00078 2.17602 R61 2.65534 0.00014 -0.00044 0.00000 -0.00044 2.65491 R62 2.66333 -0.00112 -0.00330 0.00000 -0.00330 2.66003 R63 2.62307 0.00182 0.00169 0.00000 0.00169 2.62476 R64 2.66625 0.00024 0.00090 0.00000 0.00090 2.66716 R65 2.62553 0.00052 0.00125 0.00000 0.00125 2.62679 R66 2.03958 0.00122 0.00161 0.00000 0.00161 2.04120 R67 2.64957 -0.00042 -0.00095 0.00000 -0.00095 2.64861 R68 2.04800 -0.00004 -0.00007 0.00000 -0.00007 2.04793 R69 2.62301 0.00064 0.00090 0.00000 0.00090 2.62391 R70 2.04766 -0.00011 -0.00014 0.00000 -0.00014 2.04753 R71 2.63897 -0.00021 -0.00038 0.00000 -0.00038 2.63859 R72 2.04842 -0.00013 -0.00021 0.00000 -0.00021 2.04821 R73 2.73095 0.00110 0.00182 0.00000 0.00183 2.73277 R74 2.66642 -0.00003 0.00053 0.00000 0.00053 2.66695 R75 2.63850 0.00003 0.00010 0.00000 0.00010 2.63860 R76 2.62994 -0.00019 -0.00031 0.00000 -0.00031 2.62963 R77 2.62703 -0.00014 -0.00024 0.00000 -0.00024 2.62680 R78 2.04455 0.00030 0.00045 0.00000 0.00045 2.04500 R79 2.64842 -0.00004 0.00008 0.00000 0.00008 2.64850 R80 2.04791 -0.00003 -0.00005 0.00000 -0.00005 2.04786 R81 2.62294 0.00029 0.00032 0.00000 0.00032 2.62326 R82 2.04748 -0.00003 -0.00003 0.00000 -0.00003 2.04745 R83 2.04835 -0.00013 -0.00018 0.00000 -0.00018 2.04817 R84 2.65655 0.00030 0.00001 0.00000 0.00001 2.65656 R85 2.65670 -0.00004 0.00020 0.00000 0.00020 2.65690 R86 2.62829 0.00030 -0.00005 0.00000 -0.00005 2.62824 R87 2.66763 -0.00010 -0.00021 0.00000 -0.00021 2.66741 R88 2.62630 -0.00004 0.00003 0.00000 0.00003 2.62633 R89 2.04375 -0.00034 -0.00053 0.00000 -0.00053 2.04322 R90 2.64897 -0.00027 -0.00030 0.00000 -0.00030 2.64868 R91 2.04804 -0.00004 -0.00008 0.00000 -0.00008 2.04796 R92 2.62340 -0.00011 -0.00008 0.00000 -0.00008 2.62332 R93 2.04768 -0.00004 -0.00007 0.00000 -0.00007 2.04760 R94 2.63920 -0.00013 -0.00028 0.00000 -0.00028 2.63891 R95 2.04839 -0.00009 -0.00010 0.00000 -0.00010 2.04829 R96 2.73132 0.00013 0.00035 0.00000 0.00035 2.73166 R97 2.66895 -0.00025 -0.00053 0.00000 -0.00053 2.66842 R98 2.63874 0.00008 0.00014 0.00000 0.00014 2.63888 R99 2.63049 -0.00102 -0.00197 0.00000 -0.00197 2.62852 R100 2.62592 0.00006 0.00021 0.00000 0.00021 2.62613 R101 2.04276 -0.00018 -0.00016 0.00000 -0.00016 2.04260 R102 2.64822 0.00011 0.00028 0.00000 0.00028 2.64850 R103 2.04799 -0.00001 -0.00003 0.00000 -0.00003 2.04796 R104 2.62241 0.00020 0.00044 0.00000 0.00044 2.62286 R105 2.04775 -0.00007 -0.00011 0.00000 -0.00011 2.04763 R106 2.04847 -0.00010 -0.00016 0.00000 -0.00016 2.04831 A1 2.08220 -0.00052 -0.00195 0.00000 -0.00195 2.08025 A2 2.10006 0.00102 0.00142 0.00000 0.00143 2.10149 A3 2.10092 -0.00049 0.00048 0.00000 0.00049 2.10141 A4 2.08821 0.00037 0.00151 0.00000 0.00152 2.08973 A5 2.12752 0.00020 -0.00031 0.00000 -0.00030 2.12722 A6 2.06734 -0.00058 -0.00138 0.00000 -0.00137 2.06596 A7 2.11567 0.00024 0.00048 0.00000 0.00048 2.11615 A8 2.09426 -0.00040 -0.00074 0.00000 -0.00074 2.09352 A9 2.07177 0.00015 0.00032 0.00000 0.00033 2.07210 A10 2.07374 -0.00028 -0.00129 0.00000 -0.00129 2.07245 A11 2.10604 -0.00002 -0.00017 0.00000 -0.00017 2.10587 A12 2.10340 0.00030 0.00146 0.00000 0.00146 2.10486 A13 2.11428 0.00018 0.00093 0.00000 0.00093 2.11521 A14 2.07331 -0.00015 -0.00064 0.00000 -0.00064 2.07267 A15 2.09417 -0.00004 -0.00020 0.00000 -0.00019 2.09398 A16 2.09110 0.00002 0.00030 0.00000 0.00030 2.09140 A17 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-0.00433 D133 0.00766 -0.00017 -0.00445 0.00000 -0.00445 0.00321 D134 -3.13329 -0.00006 -0.00167 0.00000 -0.00167 -3.13496 D135 -3.13340 -0.00006 -0.00125 0.00000 -0.00125 -3.13465 D136 0.00884 0.00005 0.00153 0.00000 0.00153 0.01036 D137 -0.00784 0.00018 0.00430 0.00000 0.00430 -0.00354 D138 -3.13538 0.00014 0.00316 0.00000 0.00316 -3.13222 D139 3.13322 0.00009 0.00199 0.00000 0.00199 3.13521 D140 0.00568 0.00005 0.00085 0.00000 0.00085 0.00654 D141 3.14028 -0.00015 -0.00329 0.00000 -0.00330 3.13698 D142 -0.00223 -0.00007 -0.00169 0.00000 -0.00169 -0.00392 D143 -0.00061 -0.00003 -0.00025 0.00000 -0.00025 -0.00086 D144 3.14006 0.00005 0.00136 0.00000 0.00136 3.14142 D145 -3.13055 -0.00011 -0.00280 0.00000 -0.00280 -3.13336 D146 0.00653 -0.00002 0.00016 0.00000 0.00016 0.00669 D147 -0.00617 -0.00006 -0.00140 0.00000 -0.00140 -0.00757 D148 3.13091 0.00003 0.00156 0.00000 0.00156 3.13247 D149 0.00177 0.00005 0.00138 0.00000 0.00138 0.00315 D150 -3.14076 0.00003 0.00088 0.00000 0.00088 -3.13988 D151 -3.13534 -0.00004 -0.00156 0.00000 -0.00156 -3.13690 D152 0.00532 -0.00006 -0.00207 0.00000 -0.00207 0.00325 D153 0.00313 -0.00003 -0.00084 0.00000 -0.00084 0.00229 D154 -3.14051 -0.00004 -0.00104 0.00000 -0.00104 -3.14155 D155 -3.13752 -0.00002 -0.00033 0.00000 -0.00033 -3.13785 D156 0.00202 -0.00003 -0.00053 0.00000 -0.00053 0.00149 D157 -0.00366 0.00003 0.00025 0.00000 0.00025 -0.00341 D158 3.13885 -0.00006 -0.00136 0.00000 -0.00136 3.13749 D159 3.13999 0.00004 0.00044 0.00000 0.00044 3.14043 D160 -0.00068 -0.00005 -0.00117 0.00000 -0.00117 -0.00185 D161 -0.02942 -0.00005 0.00094 0.00000 0.00094 -0.02848 D162 3.05923 0.00005 0.00265 0.00000 0.00266 3.06188 D163 -3.05794 0.00003 0.00231 0.00000 0.00231 -3.05563 D164 0.03071 0.00013 0.00403 0.00000 0.00403 0.03473 D165 -3.06554 0.00004 -0.00042 0.00000 -0.00042 -3.06595 D166 0.09325 0.00007 -0.00187 0.00000 -0.00187 0.09137 D167 -0.03586 -0.00007 -0.00213 0.00000 -0.00213 -0.03799 D168 3.12292 -0.00004 -0.00359 0.00000 -0.00359 3.11933 D169 3.11585 0.00002 0.00077 0.00000 0.00077 3.11662 D170 -0.02948 0.00014 0.00830 0.00000 0.00829 -0.02119 D171 0.03310 -0.00006 -0.00107 0.00000 -0.00107 0.03203 D172 -3.11223 0.00006 0.00646 0.00000 0.00646 -3.10577 D173 -3.12673 -0.00009 -0.00223 0.00000 -0.00223 -3.12897 D174 -0.01391 -0.00013 -0.00428 0.00000 -0.00428 -0.01818 D175 -0.03323 -0.00000 -0.00071 0.00000 -0.00071 -0.03394 D176 3.07960 -0.00004 -0.00276 0.00000 -0.00276 3.07684 D177 -0.01064 0.00007 0.00198 0.00000 0.00198 -0.00865 D178 3.13428 0.00008 0.00315 0.00000 0.00316 3.13744 D179 3.13468 -0.00005 -0.00550 0.00000 -0.00550 3.12918 D180 -0.00359 -0.00004 -0.00433 0.00000 -0.00433 -0.00792 D181 -0.01189 -0.00000 -0.00109 0.00000 -0.00110 -0.01298 D182 3.14010 0.00002 0.00069 0.00000 0.00069 3.14079 D183 3.12636 -0.00001 -0.00227 0.00000 -0.00227 3.12409 D184 -0.00484 0.00002 -0.00049 0.00000 -0.00049 -0.00533 D185 0.01208 -0.00006 -0.00073 0.00000 -0.00073 0.01135 D186 -3.12197 0.00005 0.00196 0.00000 0.00196 -3.12001 D187 -3.13993 -0.00009 -0.00252 0.00000 -0.00252 3.14073 D188 0.00920 0.00002 0.00017 0.00000 0.00017 0.00937 D189 0.00980 0.00007 0.00160 0.00000 0.00160 0.01139 D190 -3.09408 0.00014 0.00433 0.00000 0.00434 -3.08975 D191 -3.13932 -0.00004 -0.00109 0.00000 -0.00109 -3.14041 D192 0.03999 0.00002 0.00165 0.00000 0.00165 0.04164 D193 -0.00809 0.00010 0.00298 0.00000 0.00298 -0.00511 D194 -3.14072 0.00005 0.00268 0.00000 0.00268 -3.13804 D195 3.09921 0.00003 0.00047 0.00000 0.00047 3.09968 D196 -0.03342 -0.00001 0.00017 0.00000 0.00017 -0.03325 D197 0.02704 -0.00003 -0.00056 0.00000 -0.00056 0.02648 D198 -3.13008 -0.00007 0.00072 0.00000 0.00072 -3.12936 D199 -3.12210 0.00002 -0.00029 0.00000 -0.00029 -3.12238 D200 0.00397 -0.00002 0.00099 0.00000 0.00099 0.00497 D201 3.12639 0.00005 -0.00066 0.00000 -0.00066 3.12573 D202 -0.01225 0.00003 -0.00046 0.00000 -0.00046 -0.01271 D203 -0.00534 -0.00000 -0.00099 0.00000 -0.00099 -0.00633 D204 3.13921 -0.00002 -0.00079 0.00000 -0.00079 3.13841 D205 3.12383 -0.00002 0.00106 0.00000 0.00106 3.12489 D206 -0.02013 0.00002 0.00211 0.00000 0.00211 -0.01803 D207 0.00133 0.00002 -0.00054 0.00000 -0.00054 0.00079 D208 3.14055 0.00007 0.00051 0.00000 0.00051 3.14106 D209 -0.00526 0.00001 0.00011 0.00000 0.00011 -0.00514 D210 3.13798 -0.00002 -0.00068 0.00000 -0.00068 3.13729 D211 3.13867 -0.00004 -0.00092 0.00000 -0.00092 3.13775 D212 -0.00128 -0.00006 -0.00172 0.00000 -0.00172 -0.00300 D213 0.00391 -0.00003 -0.00014 0.00000 -0.00014 0.00377 D214 -3.13881 -0.00001 -0.00059 0.00000 -0.00059 -3.13940 D215 -3.13933 -0.00001 0.00066 0.00000 0.00066 -3.13867 D216 0.00114 0.00001 0.00021 0.00000 0.00021 0.00135 D217 0.00152 0.00003 0.00059 0.00000 0.00059 0.00211 D218 3.14015 0.00005 0.00039 0.00000 0.00039 3.14054 D219 -3.13894 0.00001 0.00104 0.00000 0.00104 -3.13790 D220 -0.00031 0.00003 0.00084 0.00000 0.00084 0.00053 D221 0.02640 0.00031 0.00592 0.00000 0.00591 0.03231 D222 3.13832 -0.00008 -0.00274 0.00000 -0.00274 3.13557 D223 -3.10480 0.00025 0.00597 0.00000 0.00597 -3.09883 D224 0.00711 -0.00014 -0.00268 0.00000 -0.00268 0.00443 D225 -3.13277 -0.00014 -0.00272 0.00000 -0.00272 -3.13550 D226 0.03457 0.00019 0.00398 0.00000 0.00398 0.03855 D227 -0.00165 -0.00008 -0.00279 0.00000 -0.00279 -0.00444 D228 -3.11749 0.00024 0.00391 0.00000 0.00391 -3.11358 D229 3.12051 -0.00019 -0.00113 0.00000 -0.00113 3.11938 D230 -0.02583 0.00010 0.00584 0.00000 0.00583 -0.01999 D231 0.01188 0.00023 0.00846 0.00000 0.00847 0.02034 D232 -3.13446 0.00053 0.01543 0.00000 0.01543 -3.11903 D233 -3.12281 0.00006 -0.00310 0.00000 -0.00310 -3.12590 D234 -0.00965 0.00030 0.00695 0.00000 0.00695 -0.00271 D235 -0.00807 -0.00029 -0.01091 0.00000 -0.01091 -0.01898 D236 3.10508 -0.00004 -0.00087 0.00000 -0.00087 3.10422 D237 -0.00822 0.00002 0.00029 0.00000 0.00029 -0.00793 D238 3.13810 -0.00002 -0.00193 0.00000 -0.00193 3.13618 D239 3.13808 -0.00028 -0.00660 0.00000 -0.00661 3.13147 D240 0.00121 -0.00031 -0.00882 0.00000 -0.00882 -0.00761 D241 0.00072 -0.00022 -0.00671 0.00000 -0.00671 -0.00598 D242 -3.13403 -0.00016 -0.00651 0.00000 -0.00651 -3.14055 D243 3.13757 -0.00018 -0.00448 0.00000 -0.00448 3.13308 D244 0.00281 -0.00012 -0.00429 0.00000 -0.00429 -0.00148 D245 0.00333 0.00017 0.00425 0.00000 0.00425 0.00759 D246 -3.12749 -0.00000 0.00012 0.00000 0.00012 -3.12738 D247 3.13807 0.00011 0.00406 0.00000 0.00406 -3.14106 D248 0.00724 -0.00006 -0.00008 0.00000 -0.00008 0.00717 D249 0.00024 0.00008 0.00431 0.00000 0.00431 0.00456 D250 -3.10407 -0.00024 -0.00885 0.00000 -0.00885 -3.11291 D251 3.13108 0.00025 0.00845 0.00000 0.00845 3.13953 D252 0.02677 -0.00007 -0.00471 0.00000 -0.00471 0.02206 D253 0.00852 -0.00035 -0.00854 0.00000 -0.00854 -0.00002 D254 3.12281 -0.00007 0.00390 0.00000 0.00390 3.12671 D255 3.11622 -0.00005 0.00343 0.00000 0.00343 3.11965 D256 -0.05267 0.00022 0.01586 0.00000 0.01586 -0.03681 D257 -0.00427 0.00027 0.00701 0.00000 0.00701 0.00274 D258 3.11408 -0.00003 0.00097 0.00000 0.00097 3.11505 D259 -3.12295 0.00004 -0.00342 0.00000 -0.00342 -3.12637 D260 -0.00460 -0.00026 -0.00946 0.00000 -0.00946 -0.01406 D261 -3.11252 -0.00025 -0.01014 0.00000 -0.01014 -3.12266 D262 0.01979 -0.00007 -0.00542 0.00000 -0.00542 0.01438 D263 -0.00096 0.00005 0.00353 0.00000 0.00353 0.00257 D264 3.13135 0.00023 0.00826 0.00000 0.00826 3.13961 D265 3.12134 -0.00013 0.00010 0.00000 0.00009 3.12144 D266 -0.01826 0.00001 0.00469 0.00000 0.00469 -0.01357 D267 0.00833 0.00023 0.00753 0.00000 0.00753 0.01585 D268 -3.13127 0.00037 0.01212 0.00000 0.01212 -3.11915 D269 -0.00673 -0.00000 0.00007 0.00000 0.00007 -0.00666 D270 3.14141 -0.00009 -0.00288 0.00000 -0.00288 3.13853 D271 3.13289 -0.00014 -0.00447 0.00000 -0.00447 3.12842 D272 -0.00216 -0.00023 -0.00742 0.00000 -0.00743 -0.00958 D273 0.00139 -0.00020 -0.00585 0.00000 -0.00585 -0.00445 D274 -3.13428 -0.00015 -0.00629 0.00000 -0.00629 -3.14058 D275 3.13642 -0.00011 -0.00288 0.00000 -0.00288 3.13353 D276 0.00074 -0.00007 -0.00333 0.00000 -0.00333 -0.00259 D277 0.00253 0.00017 0.00391 0.00000 0.00391 0.00644 D278 -3.12978 -0.00001 -0.00081 0.00000 -0.00081 -3.13058 D279 3.13819 0.00012 0.00436 0.00000 0.00436 -3.14063 D280 0.00589 -0.00005 -0.00036 0.00000 -0.00036 0.00552 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.075961 0.001800 NO RMS Displacement 0.016952 0.001200 NO Predicted change in Energy=-1.343442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662645 -0.010064 -0.000705 2 6 0 -0.039239 1.197098 -0.206376 3 6 0 -1.447115 1.190781 -0.231444 4 6 0 -2.170752 0.017536 -0.003750 5 6 0 -1.470763 -1.167882 0.236018 6 6 0 -0.063901 -1.199914 0.218385 7 7 0 0.585656 -2.427579 0.464172 8 6 0 0.528502 -3.572107 -0.351847 9 6 0 -0.063947 -3.742754 -1.599431 10 6 0 0.047632 -4.990537 -2.201710 11 6 0 0.737389 -6.041442 -1.581820 12 6 0 1.328534 -5.863012 -0.338385 13 6 0 1.223536 -4.620215 0.289358 14 6 0 1.692214 -4.107927 1.558710 15 6 0 1.272280 -2.763064 1.642767 16 6 0 1.494341 -1.994602 2.779147 17 6 0 2.186179 -2.583937 3.830945 18 6 0 2.635372 -3.909565 3.756122 19 6 0 2.386482 -4.678932 2.627207 20 1 0 2.716929 -5.710023 2.579007 21 1 0 3.173342 -4.339166 4.592811 22 1 0 2.377759 -2.004718 4.726578 23 1 0 1.141012 -0.974848 2.847151 24 1 0 1.861943 -6.675710 0.140861 25 1 0 0.808017 -7.001111 -2.079770 26 1 0 -0.408889 -5.149742 -3.171576 27 1 0 -0.595493 -2.938317 -2.091242 28 6 0 -2.208180 -2.346695 0.570307 29 7 0 -2.807564 -3.285775 0.861531 30 7 0 -3.581873 0.028594 -0.016063 31 6 0 -4.406796 0.449034 1.035614 32 6 0 -4.054606 0.926576 2.293672 33 6 0 -5.085466 1.271147 3.160463 34 6 0 -6.429702 1.139536 2.784424 35 6 0 -6.771549 0.655350 1.528500 36 6 0 -5.754658 0.303282 0.638412 37 6 0 -5.745180 -0.224817 -0.709478 38 6 0 -4.391961 -0.385302 -1.082016 39 6 0 -4.021654 -0.867498 -2.333109 40 6 0 -5.040272 -1.201300 -3.218427 41 6 0 -6.389678 -1.054656 -2.867157 42 6 0 -6.749335 -0.566155 -1.617905 43 1 0 -7.793598 -0.450689 -1.351533 44 1 0 -7.158847 -1.324278 -3.581014 45 1 0 -4.782726 -1.581217 -4.200145 46 1 0 -2.981501 -0.979140 -2.612360 47 1 0 -7.811938 0.551276 1.242991 48 1 0 -7.208862 1.417212 3.484226 49 1 0 -4.841704 1.648181 4.146819 50 1 0 -3.018712 1.027361 2.592001 51 6 0 -2.160732 2.384963 -0.563684 52 7 0 -2.741189 3.337038 -0.851032 53 7 0 0.629892 2.421363 -0.420163 54 6 0 1.334499 2.787046 -1.579297 55 6 0 1.564230 2.056042 -2.737778 56 6 0 2.276317 2.672063 -3.760346 57 6 0 2.739768 3.988976 -3.636281 58 6 0 2.483865 4.722371 -2.485361 59 6 0 1.768886 4.123337 -1.446340 60 6 0 1.291287 4.600714 -0.167560 61 6 0 0.576792 3.541109 0.431170 62 6 0 -0.029625 3.680737 1.675820 63 6 0 0.089335 4.907522 2.318521 64 6 0 0.799480 5.968816 1.740921 65 6 0 1.403554 5.822087 0.499719 66 1 0 1.952028 6.642812 0.052156 67 1 0 0.874862 6.911632 2.269417 68 1 0 -0.377836 5.041770 3.287071 69 1 0 -0.578186 2.869225 2.135830 70 1 0 2.824862 5.747403 -2.397088 71 1 0 3.292635 4.440237 -4.451563 72 1 0 2.471358 2.120232 -4.672425 73 1 0 1.201204 1.044598 -2.846988 74 7 0 2.075833 -0.029099 -0.025391 75 6 0 2.869368 -0.658055 -1.000568 76 6 0 2.484793 -1.351051 -2.143455 77 6 0 3.486532 -1.858395 -2.962385 78 6 0 4.842038 -1.673130 -2.657729 79 6 0 5.220120 -0.966170 -1.524429 80 6 0 4.229632 -0.449549 -0.686504 81 6 0 4.270129 0.339444 0.524041 82 6 0 2.932740 0.584203 0.905376 83 6 0 2.625757 1.297705 2.059251 84 6 0 3.680750 1.783351 2.822384 85 6 0 5.013715 1.558625 2.452285 86 6 0 5.314961 0.834592 1.307100 87 1 0 6.345610 0.651684 1.025692 88 1 0 5.813640 1.950013 3.069569 89 1 0 3.463991 2.344453 3.723861 90 1 0 1.602866 1.468642 2.363901 91 1 0 6.268117 -0.811222 -1.295179 92 1 0 5.598945 -2.080553 -3.317402 93 1 0 3.209520 -2.406160 -3.855521 94 1 0 1.443093 -1.493520 -2.395674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531658 0.0437450 0.0332435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0092894904 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9911796878 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.66D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001266 -0.000696 -0.002257 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161406675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4223. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 4578 3386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 5975 5938. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49740497 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233373 0.000568974 0.000255748 2 6 0.000006076 0.000235571 -0.000167270 3 6 -0.000059109 0.000003100 -0.000108413 4 6 0.000227868 -0.000241011 0.000046941 5 6 0.000214112 0.000213757 0.000153580 6 6 -0.000246963 -0.000134438 0.000433711 7 7 -0.000050581 0.000168078 -0.000013747 8 6 0.000089226 -0.000035124 0.000064702 9 6 -0.000039049 -0.000196395 -0.000016047 10 6 0.000013703 0.000065690 0.000010798 11 6 -0.000025922 0.000003445 0.000000521 12 6 0.000025797 0.000007563 0.000036178 13 6 0.000028173 -0.000096781 0.000039512 14 6 0.000001342 0.000038102 0.000014493 15 6 0.000118893 -0.000057431 -0.000047320 16 6 -0.000108555 0.000054219 -0.000085481 17 6 -0.000072937 -0.000044072 -0.000113696 18 6 -0.000019005 0.000141909 0.000030206 19 6 -0.000025017 -0.000024809 0.000098928 20 1 0.000015605 0.000035265 0.000033201 21 1 0.000066963 0.000008341 0.000001287 22 1 0.000016972 -0.000029142 0.000005373 23 1 -0.000071740 0.000003730 -0.000195117 24 1 0.000016904 0.000016212 0.000037288 25 1 0.000016708 0.000019314 0.000001663 26 1 -0.000004016 -0.000003756 -0.000018490 27 1 -0.000094584 -0.000050263 -0.000031199 28 6 -0.000075498 -0.000156658 -0.000229470 29 7 0.000042780 0.000139107 0.000039644 30 7 -0.000135793 -0.000069001 -0.000054386 31 6 0.000124906 0.000147947 -0.000054964 32 6 0.000015622 -0.000057095 -0.000039567 33 6 0.000006481 0.000052020 -0.000027280 34 6 -0.000015812 -0.000060872 -0.000023285 35 6 0.000017815 0.000037965 0.000056489 36 6 -0.000034958 0.000172461 -0.000018664 37 6 -0.000054404 -0.000195489 -0.000005877 38 6 0.000106742 0.000045202 -0.000000947 39 6 0.000072748 0.000074765 0.000084834 40 6 0.000006504 -0.000041355 0.000047615 41 6 -0.000018604 0.000027021 0.000043639 42 6 0.000025473 -0.000060348 -0.000040139 43 1 -0.000034094 0.000014155 0.000009963 44 1 -0.000027665 0.000013407 0.000005029 45 1 0.000011098 0.000006592 -0.000015427 46 1 0.000025206 0.000001048 -0.000020265 47 1 -0.000032400 -0.000015898 -0.000003448 48 1 -0.000022502 -0.000007479 0.000006382 49 1 0.000015995 -0.000028798 0.000021213 50 1 -0.000007380 -0.000025930 -0.000000714 51 6 -0.000145757 0.000230124 -0.000081568 52 7 0.000023826 -0.000170479 0.000065669 53 7 0.000052394 -0.000008051 -0.000120072 54 6 0.000064813 0.000097291 -0.000158928 55 6 -0.000168930 0.000056630 0.000513114 56 6 -0.000118936 0.000064234 0.000285373 57 6 0.000137787 -0.000236082 -0.000051702 58 6 -0.000049928 -0.000068718 -0.000088181 59 6 -0.000227933 0.000258223 0.000074533 60 6 0.000047793 0.000016399 -0.000070799 61 6 0.000269495 0.000030103 -0.000147609 62 6 -0.000071684 0.000043673 0.000004483 63 6 -0.000048240 0.000000334 -0.000063971 64 6 0.000047638 -0.000008963 -0.000047991 65 6 0.000056762 -0.000073552 -0.000020180 66 1 0.000012919 -0.000044006 -0.000034772 67 1 0.000015315 -0.000026253 -0.000019431 68 1 0.000003207 0.000008552 0.000015443 69 1 -0.000008790 -0.000139173 -0.000056470 70 1 0.000035470 -0.000048078 -0.000010229 71 1 0.000029374 -0.000027129 -0.000020064 72 1 -0.000042606 0.000068477 -0.000009813 73 1 0.000086997 -0.000467400 -0.000038243 74 7 0.000328297 0.000172875 -0.000499952 75 6 -0.000078664 -0.000360308 -0.000227729 76 6 0.000069763 -0.000250368 0.000007295 77 6 -0.000032011 0.000019799 0.000024202 78 6 0.000037630 0.000001869 -0.000010004 79 6 0.000063415 0.000024323 0.000129997 80 6 -0.000090435 0.000259601 0.000297660 81 6 0.000127258 -0.000175685 -0.000292180 82 6 -0.000128627 0.000223868 0.000141131 83 6 0.000016740 -0.000165736 0.000167173 84 6 -0.000079128 -0.000038006 -0.000084131 85 6 0.000001309 0.000090282 -0.000039967 86 6 -0.000114086 -0.000094742 0.000028153 87 1 0.000065405 -0.000017639 0.000040089 88 1 0.000041195 0.000015444 0.000014914 89 1 0.000039619 0.000002264 0.000017761 90 1 -0.000000328 -0.000070642 0.000008808 91 1 0.000053569 -0.000012178 -0.000031159 92 1 0.000026036 -0.000026991 -0.000020794 93 1 -0.000023190 0.000024663 0.000005879 94 1 -0.000144505 0.000138336 0.000156538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568974 RMS 0.000119689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714033 RMS 0.000092330 Search for a local minimum. Step number 79 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 DE= -1.34D-04 DEPred=-1.34D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 1.4142D-01 2.2297D-01 Trust test= 9.95D-01 RLast= 7.43D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 ITU= 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00219 0.00385 0.00502 0.00601 0.00645 Eigenvalues --- 0.00840 0.01004 0.01289 0.01365 0.01383 Eigenvalues --- 0.01572 0.01619 0.01673 0.01690 0.01738 Eigenvalues --- 0.01758 0.01780 0.01802 0.01840 0.01844 Eigenvalues --- 0.01869 0.01888 0.01899 0.01909 0.01923 Eigenvalues --- 0.01929 0.01939 0.01949 0.01956 0.01963 Eigenvalues --- 0.01969 0.01995 0.02036 0.02047 0.02071 Eigenvalues --- 0.02089 0.02115 0.02117 0.02121 0.02123 Eigenvalues --- 0.02125 0.02126 0.02130 0.02136 0.02142 Eigenvalues --- 0.02144 0.02152 0.02153 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02162 0.02162 0.02165 0.02167 0.02170 Eigenvalues --- 0.02177 0.02181 0.02186 0.02192 0.02193 Eigenvalues --- 0.02194 0.02195 0.02197 0.02198 0.02199 Eigenvalues --- 0.02203 0.02206 0.02207 0.02208 0.02214 Eigenvalues --- 0.02217 0.02226 0.02233 0.02260 0.02300 Eigenvalues --- 0.02359 0.02478 0.02569 0.02596 0.02781 Eigenvalues --- 0.03109 0.03539 0.04966 0.05091 0.05575 Eigenvalues --- 0.06225 0.06807 0.09214 0.13271 0.13567 Eigenvalues --- 0.14932 0.15399 0.15439 0.15729 0.15740 Eigenvalues --- 0.15904 0.15929 0.15976 0.15983 0.15991 Eigenvalues --- 0.15994 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16012 0.16019 0.16039 0.16074 0.16119 Eigenvalues --- 0.16350 0.18771 0.20380 0.21033 0.21256 Eigenvalues --- 0.21839 0.21858 0.21965 0.21988 0.22001 Eigenvalues --- 0.22003 0.22012 0.22222 0.22334 0.22426 Eigenvalues --- 0.22592 0.22610 0.22635 0.22686 0.22918 Eigenvalues --- 0.23043 0.23206 0.23833 0.24063 0.24212 Eigenvalues --- 0.24322 0.24406 0.24502 0.24546 0.24661 Eigenvalues --- 0.24815 0.24838 0.24916 0.24959 0.25019 Eigenvalues --- 0.25072 0.25250 0.25442 0.25556 0.26332 Eigenvalues --- 0.26456 0.27956 0.30458 0.31177 0.34344 Eigenvalues --- 0.34796 0.35427 0.35520 0.35560 0.35565 Eigenvalues --- 0.35570 0.35572 0.35573 0.35580 0.35582 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35587 Eigenvalues --- 0.35591 0.35591 0.35599 0.35602 0.35604 Eigenvalues --- 0.35607 0.35608 0.35610 0.35610 0.35610 Eigenvalues --- 0.35650 0.35676 0.35695 0.35719 0.35781 Eigenvalues --- 0.35858 0.36041 0.36053 0.36164 0.36315 Eigenvalues --- 0.36572 0.36663 0.37437 0.37874 0.38326 Eigenvalues --- 0.39110 0.39476 0.39606 0.40170 0.40663 Eigenvalues --- 0.40824 0.40909 0.41083 0.41335 0.41668 Eigenvalues --- 0.41784 0.42234 0.42522 0.42621 0.42715 Eigenvalues --- 0.42811 0.42852 0.42896 0.42969 0.42995 Eigenvalues --- 0.43139 0.43441 0.43680 0.43721 0.43842 Eigenvalues --- 0.43912 0.44124 0.44425 0.44603 0.44625 Eigenvalues --- 0.44653 0.44676 0.44918 0.45146 0.45242 Eigenvalues --- 0.45458 0.45674 0.45996 0.46194 0.46229 Eigenvalues --- 0.46273 0.46315 0.46358 0.46417 0.46687 Eigenvalues --- 0.46737 0.46916 0.46961 0.46997 0.47013 Eigenvalues --- 0.47044 0.47110 0.47177 0.47213 0.47366 Eigenvalues --- 0.47414 0.47442 0.47483 0.47574 0.48237 Eigenvalues --- 0.49359 0.53405 0.58170 0.63008 1.29725 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 RFO step: Lambda=-2.79874017D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31214 0.00000 0.00000 0.00000 0.68786 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01073125 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 -0.00023 -0.00021 0.00000 -0.00021 2.66704 R2 2.66687 -0.00004 0.00035 0.00000 0.00035 2.66722 R3 2.67119 -0.00018 -0.00013 0.00000 -0.00013 2.67105 R4 2.66095 0.00001 -0.00012 0.00000 -0.00012 2.66082 R5 2.66730 -0.00051 -0.00069 0.00000 -0.00069 2.66661 R6 2.64021 0.00016 0.00013 0.00000 0.00013 2.64034 R7 2.70284 -0.00002 -0.00000 0.00000 -0.00000 2.70284 R8 2.64068 -0.00008 -0.00014 0.00000 -0.00014 2.64054 R9 2.66682 0.00004 -0.00009 0.00000 -0.00009 2.66672 R10 2.65948 0.00027 0.00039 0.00000 0.00039 2.65987 R11 2.70246 0.00004 0.00015 0.00000 0.00015 2.70261 R12 2.66545 0.00005 -0.00011 0.00000 -0.00011 2.66534 R13 2.65847 0.00021 0.00041 0.00000 0.00041 2.65888 R14 2.65444 0.00033 0.00057 0.00000 0.00057 2.65501 R15 2.62976 -0.00004 -0.00007 0.00000 -0.00007 2.62970 R16 2.66763 -0.00006 -0.00023 0.00000 -0.00023 2.66740 R17 2.62676 -0.00009 -0.00015 0.00000 -0.00015 2.62660 R18 2.04540 -0.00010 -0.00010 0.00000 -0.00010 2.04530 R19 2.64860 -0.00008 -0.00007 0.00000 -0.00007 2.64853 R20 2.04789 -0.00002 -0.00004 0.00000 -0.00004 2.04785 R21 2.62354 -0.00007 -0.00006 0.00000 -0.00006 2.62347 R22 2.04746 -0.00002 -0.00003 0.00000 -0.00003 2.04743 R23 2.63861 0.00001 -0.00002 0.00000 -0.00002 2.63858 R24 2.04813 -0.00003 -0.00005 0.00000 -0.00005 2.04808 R25 2.73414 -0.00001 -0.00003 0.00000 -0.00003 2.73410 R26 2.66717 0.00006 0.00010 0.00000 0.00010 2.66727 R27 2.63868 -0.00008 -0.00018 0.00000 -0.00018 2.63850 R28 2.62611 0.00041 0.00027 0.00000 0.00027 2.62638 R29 2.62681 0.00002 0.00013 0.00000 0.00013 2.62694 R30 2.04350 -0.00001 -0.00007 0.00000 -0.00007 2.04342 R31 2.64876 -0.00016 -0.00027 0.00000 -0.00027 2.64849 R32 2.04785 -0.00002 -0.00004 0.00000 -0.00004 2.04781 R33 2.62415 0.00002 0.00003 0.00000 0.00003 2.62418 R34 2.04756 -0.00004 -0.00005 0.00000 -0.00005 2.04751 R35 2.04812 -0.00004 -0.00006 0.00000 -0.00006 2.04806 R36 2.17601 -0.00010 -0.00007 0.00000 -0.00007 2.17594 R37 2.64784 0.00014 0.00018 0.00000 0.00018 2.64802 R38 2.64819 0.00013 0.00004 0.00000 0.00004 2.64823 R39 2.62855 0.00001 0.00004 0.00000 0.00004 2.62858 R40 2.66963 -0.00002 -0.00005 0.00000 -0.00005 2.66958 R41 2.62715 0.00000 0.00003 0.00000 0.00003 2.62717 R42 2.04600 0.00000 0.00002 0.00000 0.00002 2.04602 R43 2.64946 -0.00002 -0.00002 0.00000 -0.00002 2.64943 R44 2.04795 -0.00003 -0.00006 0.00000 -0.00006 2.04790 R45 2.62437 -0.00000 0.00002 0.00000 0.00002 2.62439 R46 2.04747 -0.00002 -0.00003 0.00000 -0.00003 2.04744 R47 2.63905 -0.00005 -0.00007 0.00000 -0.00007 2.63897 R48 2.04820 -0.00003 -0.00005 0.00000 -0.00005 2.04815 R49 2.73572 0.00005 0.00016 0.00000 0.00016 2.73588 R50 2.66963 -0.00009 -0.00014 0.00000 -0.00014 2.66949 R51 2.63891 0.00003 0.00004 0.00000 0.00004 2.63895 R52 2.62860 0.00006 0.00008 0.00000 0.00008 2.62869 R53 2.62719 -0.00001 -0.00002 0.00000 -0.00002 2.62717 R54 2.04611 -0.00003 -0.00003 0.00000 -0.00003 2.04609 R55 2.64952 -0.00006 -0.00003 0.00000 -0.00003 2.64949 R56 2.04792 -0.00002 -0.00003 0.00000 -0.00003 2.04789 R57 2.62435 0.00003 0.00004 0.00000 0.00004 2.62439 R58 2.04746 -0.00002 -0.00003 0.00000 -0.00003 2.04743 R59 2.04822 -0.00003 -0.00005 0.00000 -0.00005 2.04816 R60 2.17602 -0.00011 -0.00008 0.00000 -0.00008 2.17594 R61 2.65491 0.00013 0.00026 0.00000 0.00026 2.65516 R62 2.66003 -0.00020 -0.00047 0.00000 -0.00047 2.65957 R63 2.62476 0.00071 0.00102 0.00000 0.00102 2.62578 R64 2.66716 0.00011 0.00038 0.00000 0.00038 2.66754 R65 2.62679 0.00008 0.00012 0.00000 0.00012 2.62690 R66 2.04120 0.00047 0.00088 0.00000 0.00088 2.04208 R67 2.64861 -0.00015 -0.00027 0.00000 -0.00027 2.64834 R68 2.04793 -0.00003 -0.00009 0.00000 -0.00009 2.04784 R69 2.62391 0.00017 0.00011 0.00000 0.00011 2.62403 R70 2.04753 -0.00004 -0.00003 0.00000 -0.00003 2.04750 R71 2.63859 -0.00010 -0.00014 0.00000 -0.00014 2.63845 R72 2.04821 -0.00006 -0.00009 0.00000 -0.00009 2.04812 R73 2.73277 0.00040 0.00063 0.00000 0.00063 2.73340 R74 2.66695 -0.00004 0.00000 0.00000 0.00000 2.66695 R75 2.63860 -0.00001 -0.00002 0.00000 -0.00002 2.63858 R76 2.62963 -0.00002 -0.00007 0.00000 -0.00007 2.62957 R77 2.62680 -0.00005 -0.00008 0.00000 -0.00008 2.62672 R78 2.04500 0.00012 0.00020 0.00000 0.00020 2.04520 R79 2.64850 -0.00005 -0.00008 0.00000 -0.00008 2.64842 R80 2.04786 -0.00002 -0.00003 0.00000 -0.00003 2.04783 R81 2.62326 0.00011 0.00013 0.00000 0.00013 2.62339 R82 2.04745 -0.00002 -0.00003 0.00000 -0.00003 2.04742 R83 2.04817 -0.00005 -0.00007 0.00000 -0.00007 2.04810 R84 2.65656 0.00028 0.00085 0.00000 0.00085 2.65742 R85 2.65690 -0.00013 0.00019 0.00000 0.00019 2.65709 R86 2.62824 0.00022 0.00020 0.00000 0.00020 2.62844 R87 2.66741 -0.00001 -0.00003 0.00000 -0.00003 2.66738 R88 2.62633 -0.00002 -0.00003 0.00000 -0.00003 2.62630 R89 2.04322 -0.00012 -0.00022 0.00000 -0.00022 2.04300 R90 2.64868 -0.00012 -0.00023 0.00000 -0.00023 2.64845 R91 2.04796 -0.00001 -0.00003 0.00000 -0.00003 2.04793 R92 2.62332 -0.00006 -0.00016 0.00000 -0.00016 2.62316 R93 2.04760 -0.00002 -0.00004 0.00000 -0.00004 2.04756 R94 2.63891 -0.00003 -0.00011 0.00000 -0.00011 2.63881 R95 2.04829 -0.00005 -0.00006 0.00000 -0.00006 2.04824 R96 2.73166 0.00009 0.00006 0.00000 0.00006 2.73173 R97 2.66842 -0.00010 -0.00032 0.00000 -0.00032 2.66810 R98 2.63888 -0.00001 -0.00003 0.00000 -0.00003 2.63885 R99 2.62852 -0.00025 -0.00032 0.00000 -0.00032 2.62820 R100 2.62613 0.00004 0.00010 0.00000 0.00010 2.62623 R101 2.04260 -0.00001 -0.00005 0.00000 -0.00005 2.04255 R102 2.64850 0.00000 -0.00009 0.00000 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0.00000 0.00050 -0.00482 D185 0.01135 -0.00002 -0.00062 0.00000 -0.00062 0.01073 D186 -3.12001 -0.00000 -0.00020 0.00000 -0.00020 -3.12021 D187 3.14073 -0.00001 -0.00025 0.00000 -0.00025 3.14049 D188 0.00937 0.00001 0.00018 0.00000 0.00018 0.00954 D189 0.01139 0.00002 0.00025 0.00000 0.00025 0.01165 D190 -3.08975 0.00001 -0.00009 0.00000 -0.00009 -3.08984 D191 -3.14041 -0.00000 -0.00017 0.00000 -0.00017 -3.14057 D192 0.04164 -0.00001 -0.00051 0.00000 -0.00051 0.04113 D193 -0.00511 0.00002 0.00034 0.00000 0.00034 -0.00477 D194 -3.13804 -0.00001 -0.00071 0.00000 -0.00071 -3.13875 D195 3.09968 0.00002 0.00064 0.00000 0.00064 3.10031 D196 -0.03325 -0.00001 -0.00041 0.00000 -0.00041 -0.03366 D197 0.02648 -0.00003 -0.00046 0.00000 -0.00046 0.02602 D198 -3.12936 -0.00007 -0.00228 0.00000 -0.00228 -3.13164 D199 -3.12238 -0.00000 0.00043 0.00000 0.00043 -3.12196 D200 0.00497 -0.00005 -0.00140 0.00000 -0.00140 0.00357 D201 3.12573 0.00005 0.00158 0.00000 0.00158 3.12731 D202 -0.01271 0.00003 0.00108 0.00000 0.00108 -0.01162 D203 -0.00633 0.00002 0.00042 0.00000 0.00042 -0.00591 D204 3.13841 -0.00000 -0.00007 0.00000 -0.00007 3.13834 D205 3.12489 -0.00002 -0.00097 0.00000 -0.00097 3.12392 D206 -0.01803 0.00001 0.00020 0.00000 0.00020 -0.01783 D207 0.00079 0.00004 0.00127 0.00000 0.00127 0.00206 D208 3.14106 0.00006 0.00243 0.00000 0.00243 -3.13969 D209 -0.00514 -0.00000 -0.00021 0.00000 -0.00021 -0.00535 D210 3.13729 -0.00001 -0.00019 0.00000 -0.00019 3.13710 D211 3.13775 -0.00002 -0.00136 0.00000 -0.00136 3.13640 D212 -0.00300 -0.00003 -0.00134 0.00000 -0.00134 -0.00434 D213 0.00377 -0.00003 -0.00074 0.00000 -0.00074 0.00303 D214 -3.13940 -0.00000 -0.00008 0.00000 -0.00008 -3.13947 D215 -3.13867 -0.00002 -0.00075 0.00000 -0.00075 -3.13942 D216 0.00135 0.00001 -0.00009 0.00000 -0.00009 0.00126 D217 0.00211 0.00002 0.00062 0.00000 0.00062 0.00273 D218 3.14054 0.00004 0.00111 0.00000 0.00111 -3.14153 D219 -3.13790 -0.00001 -0.00005 0.00000 -0.00005 -3.13794 D220 0.00053 0.00001 0.00045 0.00000 0.00045 0.00098 D221 0.03231 0.00008 0.00345 0.00000 0.00344 0.03576 D222 3.13557 -0.00001 0.00133 0.00000 0.00133 3.13691 D223 -3.09883 0.00003 0.00009 0.00000 0.00009 -3.09874 D224 0.00443 -0.00006 -0.00202 0.00000 -0.00202 0.00240 D225 -3.13550 -0.00004 -0.00224 0.00000 -0.00224 -3.13774 D226 0.03855 0.00003 0.00032 0.00000 0.00032 0.03887 D227 -0.00444 0.00001 0.00114 0.00000 0.00114 -0.00330 D228 -3.11358 0.00008 0.00371 0.00000 0.00371 -3.10987 D229 3.11938 -0.00007 -0.00096 0.00000 -0.00096 3.11842 D230 -0.01999 0.00003 0.00235 0.00000 0.00235 -0.01765 D231 0.02034 0.00003 0.00137 0.00000 0.00137 0.02171 D232 -3.11903 0.00014 0.00468 0.00000 0.00468 -3.11436 D233 -3.12590 0.00004 0.00023 0.00000 0.00023 -3.12568 D234 -0.00271 0.00009 0.00209 0.00000 0.00209 -0.00061 D235 -0.01898 -0.00004 -0.00165 0.00000 -0.00165 -0.02063 D236 3.10422 0.00001 0.00022 0.00000 0.00022 3.10443 D237 -0.00793 0.00000 0.00001 0.00000 0.00001 -0.00792 D238 3.13618 0.00002 0.00039 0.00000 0.00039 3.13656 D239 3.13147 -0.00010 -0.00326 0.00000 -0.00326 3.12821 D240 -0.00761 -0.00008 -0.00288 0.00000 -0.00288 -0.01049 D241 -0.00598 -0.00004 -0.00114 0.00000 -0.00114 -0.00712 D242 -3.14055 -0.00003 -0.00101 0.00000 -0.00101 -3.14156 D243 3.13308 -0.00005 -0.00152 0.00000 -0.00152 3.13157 D244 -0.00148 -0.00004 -0.00139 0.00000 -0.00139 -0.00287 D245 0.00759 0.00003 0.00085 0.00000 0.00085 0.00844 D246 -3.12738 -0.00001 0.00017 0.00000 0.00017 -3.12720 D247 -3.14106 0.00002 0.00073 0.00000 0.00073 -3.14032 D248 0.00717 -0.00002 0.00005 0.00000 0.00005 0.00722 D249 0.00456 0.00001 0.00051 0.00000 0.00051 0.00506 D250 -3.11291 -0.00006 -0.00195 0.00000 -0.00195 -3.11486 D251 3.13953 0.00005 0.00119 0.00000 0.00119 3.14072 D252 0.02206 -0.00003 -0.00127 0.00000 -0.00127 0.02079 D253 -0.00002 -0.00009 -0.00137 0.00000 -0.00137 -0.00139 D254 3.12671 -0.00004 -0.00067 0.00000 -0.00067 3.12603 D255 3.11965 -0.00002 0.00086 0.00000 0.00086 3.12051 D256 -0.03681 0.00002 0.00156 0.00000 0.00156 -0.03525 D257 0.00274 0.00005 0.00015 0.00000 0.00015 0.00289 D258 3.11505 -0.00002 -0.00217 0.00000 -0.00217 3.11288 D259 -3.12637 0.00001 -0.00043 0.00000 -0.00043 -3.12680 D260 -0.01406 -0.00005 -0.00275 0.00000 -0.00275 -0.01681 D261 -3.12266 -0.00004 0.00013 0.00000 0.00013 -3.12253 D262 0.01438 -0.00001 0.00029 0.00000 0.00029 0.01467 D263 0.00257 0.00001 0.00090 0.00000 0.00090 0.00347 D264 3.13961 0.00003 0.00106 0.00000 0.00106 3.14067 D265 3.12144 -0.00003 -0.00038 0.00000 -0.00038 3.12105 D266 -0.01357 -0.00002 0.00084 0.00000 0.00084 -0.01272 D267 0.01585 0.00005 0.00245 0.00000 0.00246 0.01831 D268 -3.11915 0.00006 0.00368 0.00000 0.00368 -3.11547 D269 -0.00666 -0.00000 -0.00039 0.00000 -0.00039 -0.00705 D270 3.13853 -0.00002 -0.00056 0.00000 -0.00056 3.13796 D271 3.12842 -0.00001 -0.00160 0.00000 -0.00160 3.12681 D272 -0.00958 -0.00003 -0.00178 0.00000 -0.00178 -0.01136 D273 -0.00445 -0.00004 -0.00141 0.00000 -0.00141 -0.00586 D274 -3.14058 -0.00002 -0.00084 0.00000 -0.00084 -3.14141 D275 3.13353 -0.00002 -0.00124 0.00000 -0.00124 3.13229 D276 -0.00259 -0.00001 -0.00066 0.00000 -0.00066 -0.00326 D277 0.00644 0.00003 0.00113 0.00000 0.00113 0.00757 D278 -3.13058 0.00001 0.00096 0.00000 0.00096 -3.12962 D279 -3.14063 0.00002 0.00055 0.00000 0.00055 -3.14008 D280 0.00552 -0.00000 0.00039 0.00000 0.00039 0.00591 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.051687 0.001800 NO RMS Displacement 0.010733 0.001200 NO Predicted change in Energy=-9.044896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663329 -0.006627 -0.001239 2 6 0 -0.042016 1.198562 -0.205875 3 6 0 -1.449822 1.188814 -0.230044 4 6 0 -2.170736 0.013832 -0.002256 5 6 0 -1.467420 -1.169972 0.235307 6 6 0 -0.060310 -1.198878 0.215595 7 7 0 0.591655 -2.425803 0.458355 8 6 0 0.531798 -3.569288 -0.359302 9 6 0 -0.064836 -3.738254 -1.605079 10 6 0 0.045449 -4.984684 -2.210202 11 6 0 0.738195 -6.036222 -1.594818 12 6 0 1.333745 -5.859533 -0.353276 13 6 0 1.230007 -4.618012 0.277166 14 6 0 1.703427 -4.107535 1.545467 15 6 0 1.282682 -2.763169 1.634200 16 6 0 1.509558 -1.997315 2.771566 17 6 0 2.206251 -2.588779 3.819044 18 6 0 2.656239 -3.913684 3.739045 19 6 0 2.403095 -4.680444 2.609286 20 1 0 2.734143 -5.711102 2.556845 21 1 0 3.197668 -4.345010 4.572576 22 1 0 2.400957 -2.011594 4.715289 23 1 0 1.156581 -0.977805 2.844277 24 1 0 1.869689 -6.672625 0.122396 25 1 0 0.807617 -6.994929 -2.094748 26 1 0 -0.414480 -5.142322 -3.178690 27 1 0 -0.598152 -2.933172 -2.093797 28 6 0 -2.201634 -2.350139 0.572184 29 7 0 -2.799975 -3.289052 0.865931 30 7 0 -3.581846 0.021898 -0.012135 31 6 0 -4.406203 0.436614 1.042382 32 6 0 -4.053210 0.909124 2.302134 33 6 0 -5.083645 1.247425 3.171918 34 6 0 -6.428085 1.114342 2.797176 35 6 0 -6.770659 0.635287 1.539469 36 6 0 -5.754257 0.289600 0.646386 37 6 0 -5.745566 -0.233638 -0.703493 38 6 0 -4.392585 -0.389030 -1.078771 39 6 0 -4.022970 -0.864276 -2.332774 40 6 0 -5.042006 -1.196684 -3.218120 41 6 0 -6.391216 -1.055118 -2.864097 42 6 0 -6.750210 -0.573416 -1.611993 43 1 0 -7.794329 -0.461489 -1.343670 44 1 0 -7.160729 -1.323190 -3.578143 45 1 0 -4.784994 -1.571257 -4.202008 46 1 0 -2.982955 -0.971965 -2.614025 47 1 0 -7.811177 0.529751 1.255072 48 1 0 -7.206837 1.386827 3.499442 49 1 0 -4.839443 1.620166 4.159763 50 1 0 -3.017096 1.010586 2.599498 51 6 0 -2.166244 2.381203 -0.562680 52 7 0 -2.750585 3.330281 -0.851902 53 7 0 0.624237 2.423496 -0.422388 54 6 0 1.326586 2.787874 -1.583466 55 6 0 1.558320 2.053267 -2.739913 56 6 0 2.267516 2.668591 -3.764991 57 6 0 2.726126 3.987415 -3.644893 58 6 0 2.468986 4.723754 -2.496058 59 6 0 1.756639 4.126170 -1.454498 60 6 0 1.278289 4.605482 -0.176345 61 6 0 0.568212 3.544985 0.426050 62 6 0 -0.035558 3.684392 1.671971 63 6 0 0.080094 4.912795 2.312089 64 6 0 0.784710 5.975562 1.730540 65 6 0 1.387108 5.828491 0.488487 66 1 0 1.932079 6.650283 0.038702 67 1 0 0.857640 6.919708 2.256973 68 1 0 -0.385182 5.047227 3.281508 69 1 0 -0.578698 2.870822 2.135025 70 1 0 2.806802 5.750119 -2.411705 71 1 0 3.276852 4.438111 -4.461913 72 1 0 2.464609 2.114955 -4.675479 73 1 0 1.199373 1.039415 -2.844800 74 7 0 2.076556 -0.021960 -0.021920 75 6 0 2.875376 -0.652671 -0.992288 76 6 0 2.497498 -1.348477 -2.135832 77 6 0 3.503685 -1.855791 -2.949288 78 6 0 4.857418 -1.667960 -2.638923 79 6 0 5.229007 -0.957210 -1.505949 80 6 0 4.233973 -0.440323 -0.673687 81 6 0 4.268298 0.350312 0.536017 82 6 0 2.929153 0.593750 0.911361 83 6 0 2.616671 1.306096 2.064269 84 6 0 3.667810 1.794536 2.831028 85 6 0 5.002548 1.573173 2.465496 86 6 0 5.309388 0.848325 1.322214 87 1 0 6.341242 0.667001 1.044416 88 1 0 5.799290 1.967331 3.085079 89 1 0 3.446301 2.355264 3.731573 90 1 0 1.592385 1.473211 2.366243 91 1 0 6.275599 -0.799940 -1.272056 92 1 0 5.617942 -2.076220 -3.293868 93 1 0 3.231466 -2.405281 -3.842819 94 1 0 1.457540 -1.490797 -2.394729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531741 0.0437415 0.0332380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9249714167 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9068627272 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000284 -0.000222 -0.001035 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161406675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4575. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2760 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4575. Iteration 1 A^-1*A deviation from orthogonality is 8.38D-15 for 5976 5939. Error on total polarization charges = 0.09885 SCF Done: E(RB3LYP) = -2482.49741579 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095723 0.000234842 0.000038625 2 6 -0.000098270 0.000074295 0.000017331 3 6 -0.000006188 0.000010578 -0.000074704 4 6 0.000089215 -0.000078917 0.000010097 5 6 0.000129719 0.000109742 0.000068951 6 6 -0.000137323 -0.000071253 0.000167334 7 7 -0.000002115 0.000089546 -0.000066659 8 6 0.000015076 -0.000020041 0.000045318 9 6 -0.000029617 -0.000075689 0.000004398 10 6 0.000008136 0.000016755 0.000009031 11 6 -0.000006689 0.000005376 0.000003389 12 6 0.000013324 -0.000006767 0.000020992 13 6 0.000017192 -0.000034882 0.000011634 14 6 0.000005013 0.000007743 0.000014226 15 6 0.000020095 -0.000025863 0.000029369 16 6 -0.000060635 0.000013440 -0.000060641 17 6 -0.000030596 -0.000008145 -0.000043499 18 6 -0.000004995 0.000056129 0.000016656 19 6 -0.000004080 -0.000002222 0.000037156 20 1 0.000004035 0.000015206 0.000013764 21 1 0.000029764 0.000002370 0.000002651 22 1 0.000006494 -0.000016509 -0.000000428 23 1 -0.000019456 -0.000001946 -0.000033679 24 1 0.000009160 0.000005273 0.000019674 25 1 0.000006879 0.000009472 0.000005060 26 1 -0.000002353 -0.000003521 -0.000005632 27 1 -0.000062400 -0.000016492 0.000000989 28 6 -0.000045884 -0.000010092 -0.000110607 29 7 0.000046629 0.000025267 0.000015714 30 7 -0.000053809 -0.000044681 -0.000011814 31 6 0.000043083 0.000072950 -0.000012948 32 6 0.000008326 -0.000032831 -0.000013653 33 6 -0.000001761 0.000018707 -0.000011883 34 6 -0.000002982 -0.000025527 -0.000007758 35 6 0.000006478 0.000017411 0.000019098 36 6 -0.000016400 0.000061350 -0.000007292 37 6 -0.000024403 -0.000073216 0.000002077 38 6 0.000055306 0.000014973 -0.000006884 39 6 0.000038787 0.000024674 0.000021846 40 6 0.000003350 -0.000013752 0.000019439 41 6 -0.000007381 0.000014288 0.000020749 42 6 0.000011314 -0.000024162 -0.000019100 43 1 -0.000013798 0.000006539 0.000004318 44 1 -0.000010651 0.000006265 0.000002115 45 1 0.000005157 0.000004746 -0.000005656 46 1 0.000011740 0.000000008 -0.000004445 47 1 -0.000012788 -0.000005524 -0.000002902 48 1 -0.000009159 -0.000003771 0.000002690 49 1 0.000005756 -0.000012726 0.000008174 50 1 -0.000002059 -0.000010720 -0.000002023 51 6 -0.000071515 0.000052261 -0.000039764 52 7 0.000031790 -0.000032269 0.000040142 53 7 0.000030436 -0.000016318 -0.000067187 54 6 0.000018718 0.000010980 -0.000076915 55 6 -0.000044947 0.000064670 0.000201883 56 6 -0.000046702 0.000020051 0.000114190 57 6 0.000043005 -0.000082936 -0.000019873 58 6 -0.000018119 -0.000023944 -0.000043100 59 6 -0.000084079 0.000068455 0.000037472 60 6 0.000025138 0.000001837 -0.000041076 61 6 0.000098379 0.000018572 -0.000078215 62 6 -0.000038443 0.000016109 -0.000015365 63 6 -0.000016341 -0.000007048 -0.000025111 64 6 0.000014001 -0.000001260 -0.000017422 65 6 0.000021264 -0.000017093 -0.000006298 66 1 0.000005428 -0.000018811 -0.000014910 67 1 0.000004999 -0.000011282 -0.000011126 68 1 0.000000584 0.000000865 0.000004046 69 1 0.000012319 -0.000040864 -0.000025466 70 1 0.000015566 -0.000019687 -0.000013861 71 1 0.000015504 -0.000013257 -0.000009809 72 1 -0.000016352 0.000023207 -0.000004569 73 1 0.000017019 -0.000175566 -0.000075235 74 7 0.000128936 0.000000428 -0.000154438 75 6 -0.000043373 -0.000105854 -0.000099128 76 6 0.000088874 -0.000089814 0.000040814 77 6 -0.000011573 -0.000000306 0.000008879 78 6 0.000014944 0.000003367 -0.000001201 79 6 0.000020380 0.000012842 0.000056120 80 6 -0.000039617 0.000091394 0.000099510 81 6 0.000049387 -0.000052700 -0.000102424 82 6 -0.000044812 0.000094442 0.000069548 83 6 0.000017885 -0.000074598 0.000059052 84 6 -0.000028272 -0.000019352 -0.000030146 85 6 -0.000010087 0.000032184 -0.000020091 86 6 -0.000043946 -0.000044733 0.000007142 87 1 0.000024696 -0.000009368 0.000014635 88 1 0.000015351 0.000001271 0.000006194 89 1 0.000016470 -0.000001494 0.000006541 90 1 0.000018593 -0.000006764 0.000029730 91 1 0.000025499 -0.000005582 -0.000010275 92 1 0.000013007 -0.000006575 -0.000002377 93 1 -0.000010896 0.000011784 0.000005368 94 1 -0.000047615 0.000054060 0.000053463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234842 RMS 0.000047385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237555 RMS 0.000040215 Search for a local minimum. Step number 80 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 DE= -1.08D-05 DEPred=-9.04D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 2.3784D-01 7.6908D-02 Trust test= 1.20D+00 RLast= 2.56D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 ITU= 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00377 0.00448 0.00524 0.00618 Eigenvalues --- 0.00681 0.00923 0.01127 0.01201 0.01355 Eigenvalues --- 0.01459 0.01586 0.01661 0.01677 0.01724 Eigenvalues --- 0.01756 0.01761 0.01802 0.01814 0.01835 Eigenvalues --- 0.01848 0.01872 0.01877 0.01903 0.01909 Eigenvalues --- 0.01922 0.01927 0.01938 0.01955 0.01968 Eigenvalues --- 0.01981 0.01992 0.02029 0.02041 0.02055 Eigenvalues --- 0.02084 0.02110 0.02113 0.02118 0.02121 Eigenvalues --- 0.02123 0.02125 0.02129 0.02134 0.02137 Eigenvalues --- 0.02142 0.02152 0.02152 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02161 0.02162 0.02163 0.02170 Eigenvalues --- 0.02173 0.02174 0.02186 0.02190 0.02192 Eigenvalues --- 0.02194 0.02196 0.02196 0.02198 0.02199 Eigenvalues --- 0.02202 0.02205 0.02206 0.02208 0.02210 Eigenvalues --- 0.02213 0.02221 0.02237 0.02250 0.02290 Eigenvalues --- 0.02325 0.02406 0.02528 0.02716 0.02919 Eigenvalues --- 0.03121 0.03749 0.04937 0.05153 0.05878 Eigenvalues --- 0.06316 0.07352 0.09455 0.12318 0.13494 Eigenvalues --- 0.14820 0.15265 0.15457 0.15695 0.15725 Eigenvalues --- 0.15859 0.15931 0.15979 0.15989 0.15992 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16017 0.16021 0.16029 0.16095 0.16147 Eigenvalues --- 0.16277 0.18714 0.20299 0.20562 0.21206 Eigenvalues --- 0.21757 0.21852 0.21945 0.21990 0.21997 Eigenvalues --- 0.22001 0.22005 0.22131 0.22270 0.22381 Eigenvalues --- 0.22593 0.22600 0.22629 0.22671 0.22922 Eigenvalues --- 0.23028 0.23176 0.23752 0.24102 0.24212 Eigenvalues --- 0.24308 0.24417 0.24509 0.24563 0.24600 Eigenvalues --- 0.24774 0.24812 0.24885 0.24965 0.25014 Eigenvalues --- 0.25068 0.25163 0.25615 0.26038 0.26275 Eigenvalues --- 0.26405 0.27758 0.30613 0.31522 0.34441 Eigenvalues --- 0.34836 0.35323 0.35469 0.35563 0.35565 Eigenvalues --- 0.35570 0.35572 0.35573 0.35580 0.35582 Eigenvalues --- 0.35582 0.35582 0.35583 0.35584 0.35587 Eigenvalues --- 0.35590 0.35591 0.35598 0.35602 0.35604 Eigenvalues --- 0.35606 0.35608 0.35610 0.35610 0.35610 Eigenvalues --- 0.35640 0.35659 0.35695 0.35718 0.35787 Eigenvalues --- 0.35855 0.36027 0.36079 0.36268 0.36444 Eigenvalues --- 0.36605 0.36852 0.37605 0.37801 0.38660 Eigenvalues --- 0.39220 0.39543 0.40023 0.40376 0.40698 Eigenvalues --- 0.40901 0.40962 0.41218 0.41500 0.41727 Eigenvalues --- 0.41908 0.42344 0.42515 0.42594 0.42737 Eigenvalues --- 0.42823 0.42871 0.42941 0.42977 0.43040 Eigenvalues --- 0.43159 0.43425 0.43657 0.43745 0.43901 Eigenvalues --- 0.43935 0.44314 0.44472 0.44597 0.44639 Eigenvalues --- 0.44646 0.44698 0.44905 0.45180 0.45421 Eigenvalues --- 0.45562 0.45967 0.46138 0.46189 0.46212 Eigenvalues --- 0.46302 0.46334 0.46367 0.46649 0.46715 Eigenvalues --- 0.46797 0.46943 0.46986 0.47006 0.47033 Eigenvalues --- 0.47052 0.47143 0.47196 0.47338 0.47362 Eigenvalues --- 0.47415 0.47454 0.47476 0.47641 0.48931 Eigenvalues --- 0.51951 0.54165 0.61612 0.78844 1.30112 Eigenvalues --- 1.34657 Eigenvalue 1 is 3.08D-06 Eigenvector: D19 D16 D4 D20 D2 1 0.30674 -0.27912 0.25437 0.25241 0.22636 D15 D228 D46 D258 D161 1 -0.21915 -0.16937 -0.13597 0.13081 -0.12931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 RFO step: Lambda=-6.56918381D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45448 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.54552 0.00000 Iteration 1 RMS(Cart)= 0.00265738 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66704 -0.00015 -0.00005 0.00000 -0.00005 2.66699 R2 2.66722 -0.00007 0.00009 0.00000 0.00009 2.66730 R3 2.67105 -0.00015 -0.00003 0.00000 -0.00003 2.67102 R4 2.66082 0.00004 -0.00003 0.00000 -0.00003 2.66079 R5 2.66661 -0.00024 -0.00017 0.00000 -0.00017 2.66644 R6 2.64034 0.00008 0.00003 0.00000 0.00003 2.64037 R7 2.70284 -0.00000 -0.00000 0.00000 -0.00000 2.70284 R8 2.64054 -0.00003 -0.00003 0.00000 -0.00003 2.64050 R9 2.66672 0.00003 -0.00002 0.00000 -0.00002 2.66670 R10 2.65987 0.00017 0.00010 0.00000 0.00010 2.65997 R11 2.70261 0.00001 0.00004 0.00000 0.00004 2.70264 R12 2.66534 0.00003 -0.00003 0.00000 -0.00003 2.66532 R13 2.65888 0.00012 0.00010 0.00000 0.00010 2.65898 R14 2.65501 0.00008 0.00014 0.00000 0.00014 2.65515 R15 2.62970 -0.00001 -0.00002 0.00000 -0.00002 2.62968 R16 2.66740 -0.00000 -0.00006 0.00000 -0.00006 2.66734 R17 2.62660 -0.00003 -0.00004 0.00000 -0.00004 2.62656 R18 2.04530 -0.00005 -0.00002 0.00000 -0.00002 2.04527 R19 2.64853 -0.00004 -0.00002 0.00000 -0.00002 2.64852 R20 2.04785 -0.00001 -0.00001 0.00000 -0.00001 2.04784 R21 2.62347 -0.00003 -0.00002 0.00000 -0.00002 2.62346 R22 2.04743 -0.00001 -0.00001 0.00000 -0.00001 2.04742 R23 2.63858 0.00001 -0.00001 0.00000 -0.00001 2.63858 R24 2.04808 -0.00001 -0.00001 0.00000 -0.00001 2.04807 R25 2.73410 0.00000 -0.00001 0.00000 -0.00001 2.73409 R26 2.66727 -0.00000 0.00003 0.00000 0.00003 2.66730 R27 2.63850 -0.00002 -0.00005 0.00000 -0.00005 2.63845 R28 2.62638 0.00014 0.00007 0.00000 0.00007 2.62645 R29 2.62694 -0.00001 0.00003 0.00000 0.00003 2.62697 R30 2.04342 -0.00000 -0.00002 0.00000 -0.00002 2.04340 R31 2.64849 -0.00007 -0.00007 0.00000 -0.00007 2.64843 R32 2.04781 -0.00001 -0.00001 0.00000 -0.00001 2.04780 R33 2.62418 0.00002 0.00001 0.00000 0.00001 2.62418 R34 2.04751 -0.00002 -0.00001 0.00000 -0.00001 2.04749 R35 2.04806 -0.00002 -0.00001 0.00000 -0.00001 2.04805 R36 2.17594 -0.00000 -0.00002 0.00000 -0.00002 2.17592 R37 2.64802 0.00005 0.00004 0.00000 0.00004 2.64806 R38 2.64823 0.00006 0.00001 0.00000 0.00001 2.64824 R39 2.62858 -0.00000 0.00001 0.00000 0.00001 2.62859 R40 2.66958 -0.00000 -0.00001 0.00000 -0.00001 2.66957 R41 2.62717 -0.00000 0.00001 0.00000 0.00001 2.62718 R42 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R43 2.64943 -0.00001 -0.00001 0.00000 -0.00001 2.64943 R44 2.04790 -0.00001 -0.00001 0.00000 -0.00001 2.04788 R45 2.62439 -0.00001 0.00001 0.00000 0.00001 2.62440 R46 2.04744 -0.00001 -0.00001 0.00000 -0.00001 2.04743 R47 2.63897 -0.00002 -0.00002 0.00000 -0.00002 2.63896 R48 2.04815 -0.00001 -0.00001 0.00000 -0.00001 2.04814 R49 2.73588 0.00001 0.00004 0.00000 0.00004 2.73592 R50 2.66949 -0.00004 -0.00003 0.00000 -0.00003 2.66946 R51 2.63895 0.00001 0.00001 0.00000 0.00001 2.63896 R52 2.62869 0.00002 0.00002 0.00000 0.00002 2.62871 R53 2.62717 -0.00000 -0.00000 0.00000 -0.00000 2.62717 R54 2.04609 -0.00001 -0.00001 0.00000 -0.00001 2.04608 R55 2.64949 -0.00003 -0.00001 0.00000 -0.00001 2.64948 R56 2.04789 -0.00001 -0.00001 0.00000 -0.00001 2.04788 R57 2.62439 0.00001 0.00001 0.00000 0.00001 2.62440 R58 2.04743 -0.00001 -0.00001 0.00000 -0.00001 2.04743 R59 2.04816 -0.00001 -0.00001 0.00000 -0.00001 2.04815 R60 2.17594 0.00000 -0.00002 0.00000 -0.00002 2.17592 R61 2.65516 -0.00002 0.00006 0.00000 0.00006 2.65522 R62 2.65957 -0.00004 -0.00012 0.00000 -0.00012 2.65945 R63 2.62578 0.00020 0.00025 0.00000 0.00025 2.62603 R64 2.66754 0.00000 0.00009 0.00000 0.00009 2.66763 R65 2.62690 0.00003 0.00003 0.00000 0.00003 2.62693 R66 2.04208 0.00017 0.00022 0.00000 0.00022 2.04229 R67 2.64834 -0.00005 -0.00007 0.00000 -0.00007 2.64828 R68 2.04784 -0.00001 -0.00002 0.00000 -0.00002 2.04782 R69 2.62403 0.00008 0.00003 0.00000 0.00003 2.62405 R70 2.04750 -0.00002 -0.00001 0.00000 -0.00001 2.04749 R71 2.63845 -0.00004 -0.00003 0.00000 -0.00003 2.63841 R72 2.04812 -0.00002 -0.00002 0.00000 -0.00002 2.04810 R73 2.73340 0.00016 0.00016 0.00000 0.00016 2.73356 R74 2.66695 -0.00001 0.00000 0.00000 0.00000 2.66696 R75 2.63858 -0.00000 -0.00000 0.00000 -0.00000 2.63858 R76 2.62957 0.00001 -0.00002 0.00000 -0.00002 2.62955 R77 2.62672 -0.00002 -0.00002 0.00000 -0.00002 2.62670 R78 2.04520 0.00005 0.00005 0.00000 0.00005 2.04525 R79 2.64842 -0.00001 -0.00002 0.00000 -0.00002 2.64840 R80 2.04783 -0.00001 -0.00001 0.00000 -0.00001 2.04782 R81 2.62339 0.00004 0.00003 0.00000 0.00003 2.62342 R82 2.04742 -0.00001 -0.00001 0.00000 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3.14072 D183 3.12496 0.00002 0.00022 0.00000 0.00022 3.12518 D184 -0.00482 0.00001 0.00012 0.00000 0.00012 -0.00470 D185 0.01073 -0.00001 -0.00015 0.00000 -0.00015 0.01058 D186 -3.12021 -0.00001 -0.00005 0.00000 -0.00005 -3.12026 D187 3.14049 -0.00000 -0.00006 0.00000 -0.00006 3.14043 D188 0.00954 0.00000 0.00004 0.00000 0.00004 0.00959 D189 0.01165 0.00000 0.00006 0.00000 0.00006 0.01171 D190 -3.08984 -0.00000 -0.00002 0.00000 -0.00002 -3.08986 D191 -3.14057 -0.00000 -0.00004 0.00000 -0.00004 -3.14062 D192 0.04113 -0.00001 -0.00013 0.00000 -0.00013 0.04100 D193 -0.00477 0.00001 0.00008 0.00000 0.00008 -0.00469 D194 -3.13875 -0.00000 -0.00018 0.00000 -0.00018 -3.13893 D195 3.10031 0.00001 0.00016 0.00000 0.00016 3.10047 D196 -0.03366 0.00000 -0.00010 0.00000 -0.00010 -0.03377 D197 0.02602 -0.00002 -0.00011 0.00000 -0.00011 0.02591 D198 -3.13164 -0.00003 -0.00057 0.00000 -0.00057 -3.13221 D199 -3.12196 -0.00001 0.00011 0.00000 0.00011 -3.12185 D200 0.00357 -0.00002 -0.00035 0.00000 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0.00028 -3.14126 D219 -3.13794 -0.00000 -0.00001 0.00000 -0.00001 -3.13795 D220 0.00098 0.00001 0.00011 0.00000 0.00011 0.00109 D221 0.03576 0.00003 0.00085 0.00000 0.00085 0.03661 D222 3.13691 -0.00000 0.00033 0.00000 0.00033 3.13723 D223 -3.09874 0.00003 0.00002 0.00000 0.00002 -3.09872 D224 0.00240 -0.00001 -0.00050 0.00000 -0.00050 0.00190 D225 -3.13774 -0.00002 -0.00056 0.00000 -0.00056 -3.13829 D226 0.03887 0.00000 0.00008 0.00000 0.00008 0.03895 D227 -0.00330 -0.00002 0.00028 0.00000 0.00028 -0.00301 D228 -3.10987 0.00001 0.00092 0.00000 0.00092 -3.10895 D229 3.11842 -0.00002 -0.00024 0.00000 -0.00024 3.11819 D230 -0.01765 0.00001 0.00058 0.00000 0.00058 -0.01706 D231 0.02171 0.00002 0.00034 0.00000 0.00034 0.02205 D232 -3.11436 0.00005 0.00116 0.00000 0.00116 -3.11320 D233 -3.12568 0.00001 0.00006 0.00000 0.00006 -3.12562 D234 -0.00061 0.00003 0.00052 0.00000 0.00052 -0.00010 D235 -0.02063 -0.00002 -0.00041 0.00000 -0.00041 -0.02104 D236 3.10443 -0.00000 0.00005 0.00000 0.00005 3.10449 D237 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D238 3.13656 0.00001 0.00010 0.00000 0.00010 3.13666 D239 3.12821 -0.00003 -0.00081 0.00000 -0.00081 3.12740 D240 -0.01049 -0.00003 -0.00071 0.00000 -0.00071 -0.01120 D241 -0.00712 -0.00001 -0.00028 0.00000 -0.00028 -0.00740 D242 -3.14156 -0.00001 -0.00025 0.00000 -0.00025 3.14137 D243 3.13157 -0.00002 -0.00038 0.00000 -0.00038 3.13119 D244 -0.00287 -0.00001 -0.00034 0.00000 -0.00034 -0.00322 D245 0.00844 0.00001 0.00021 0.00000 0.00021 0.00865 D246 -3.12720 -0.00000 0.00004 0.00000 0.00004 -3.12716 D247 -3.14032 0.00000 0.00018 0.00000 0.00018 -3.14014 D248 0.00722 -0.00001 0.00001 0.00000 0.00001 0.00723 D249 0.00506 0.00001 0.00013 0.00000 0.00013 0.00519 D250 -3.11486 -0.00001 -0.00048 0.00000 -0.00048 -3.11534 D251 3.14072 0.00002 0.00029 0.00000 0.00029 3.14101 D252 0.02079 -0.00000 -0.00031 0.00000 -0.00031 0.02048 D253 -0.00139 -0.00004 -0.00034 0.00000 -0.00034 -0.00173 D254 3.12603 -0.00002 -0.00017 0.00000 -0.00017 3.12587 D255 3.12051 -0.00002 0.00021 0.00000 0.00021 3.12072 D256 -0.03525 -0.00000 0.00039 0.00000 0.00039 -0.03486 D257 0.00289 0.00004 0.00004 0.00000 0.00004 0.00293 D258 3.11288 0.00001 -0.00054 0.00000 -0.00054 3.11235 D259 -3.12680 0.00002 -0.00011 0.00000 -0.00011 -3.12691 D260 -0.01681 -0.00001 -0.00068 0.00000 -0.00068 -0.01749 D261 -3.12253 -0.00002 0.00003 0.00000 0.00003 -3.12250 D262 0.01467 -0.00001 0.00007 0.00000 0.00007 0.01474 D263 0.00347 -0.00000 0.00022 0.00000 0.00022 0.00369 D264 3.14067 0.00001 0.00026 0.00000 0.00026 3.14093 D265 3.12105 -0.00002 -0.00009 0.00000 -0.00009 3.12096 D266 -0.01272 -0.00003 0.00021 0.00000 0.00021 -0.01251 D267 0.01831 0.00001 0.00061 0.00000 0.00061 0.01892 D268 -3.11547 0.00000 0.00091 0.00000 0.00091 -3.11456 D269 -0.00705 0.00000 -0.00010 0.00000 -0.00010 -0.00714 D270 3.13796 -0.00001 -0.00014 0.00000 -0.00014 3.13783 D271 3.12681 0.00000 -0.00040 0.00000 -0.00040 3.12642 D272 -0.01136 -0.00000 -0.00044 0.00000 -0.00044 -0.01180 D273 -0.00586 -0.00001 -0.00035 0.00000 -0.00035 -0.00621 D274 -3.14141 -0.00001 -0.00021 0.00000 -0.00021 3.14156 D275 3.13229 0.00000 -0.00031 0.00000 -0.00031 3.13199 D276 -0.00326 -0.00000 -0.00016 0.00000 -0.00016 -0.00342 D277 0.00757 0.00001 0.00028 0.00000 0.00028 0.00785 D278 -3.12962 -0.00000 0.00024 0.00000 0.00024 -3.12938 D279 -3.14008 0.00001 0.00014 0.00000 0.00014 -3.13995 D280 0.00591 -0.00000 0.00010 0.00000 0.00010 0.00601 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.012823 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-3.350519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663499 -0.005774 -0.001372 2 6 0 -0.042703 1.198925 -0.205750 3 6 0 -1.450490 1.188324 -0.229696 4 6 0 -2.170728 0.012913 -0.001885 5 6 0 -1.466588 -1.170489 0.235130 6 6 0 -0.059419 -1.198618 0.214902 7 7 0 0.593144 -2.425359 0.456912 8 6 0 0.532617 -3.568586 -0.361148 9 6 0 -0.065054 -3.737138 -1.606474 10 6 0 0.044910 -4.983233 -2.212300 11 6 0 0.738396 -6.034924 -1.598034 12 6 0 1.335038 -5.858664 -0.356964 13 6 0 1.231613 -4.617458 0.274144 14 6 0 1.706207 -4.107428 1.542181 15 6 0 1.285262 -2.763187 1.632071 16 6 0 1.513332 -1.997977 2.769677 17 6 0 2.211227 -2.589965 3.816080 18 6 0 2.661411 -3.914689 3.734800 19 6 0 2.407211 -4.680804 2.604836 20 1 0 2.738406 -5.711352 2.551345 21 1 0 3.203695 -4.346439 4.567545 22 1 0 2.406709 -2.013283 4.712473 23 1 0 1.160445 -0.978530 2.843551 24 1 0 1.871609 -6.671852 0.117821 25 1 0 0.807519 -6.993393 -2.098452 26 1 0 -0.415864 -5.140485 -3.180443 27 1 0 -0.598808 -2.931899 -2.094425 28 6 0 -2.200005 -2.350992 0.572647 29 7 0 -2.798085 -3.289863 0.867021 30 7 0 -3.581834 0.020235 -0.011161 31 6 0 -4.406046 0.433532 1.044058 32 6 0 -4.052850 0.904796 2.304225 33 6 0 -5.083175 1.241543 3.174747 34 6 0 -6.427665 1.108094 2.800328 35 6 0 -6.770424 0.630311 1.542184 36 6 0 -5.754148 0.286206 0.648363 37 6 0 -5.745656 -0.235828 -0.702006 38 6 0 -4.392737 -0.389957 -1.077962 39 6 0 -4.023300 -0.863480 -2.332680 40 6 0 -5.042441 -1.195543 -3.218030 41 6 0 -6.391599 -1.055236 -2.863327 42 6 0 -6.750424 -0.575220 -1.610522 43 1 0 -7.794505 -0.464171 -1.341716 44 1 0 -7.161199 -1.322924 -3.577417 45 1 0 -4.785566 -1.568791 -4.202452 46 1 0 -2.983321 -0.970190 -2.614427 47 1 0 -7.810974 0.524411 1.258063 48 1 0 -7.206312 1.379292 3.503202 49 1 0 -4.838860 1.613220 4.162957 50 1 0 -3.016681 1.006426 2.601348 51 6 0 -2.167608 2.380268 -0.562429 52 7 0 -2.752911 3.328601 -0.852112 53 7 0 0.622835 2.424023 -0.422938 54 6 0 1.324624 2.788078 -1.584496 55 6 0 1.556859 2.052582 -2.740438 56 6 0 2.265338 2.667733 -3.766136 57 6 0 2.722745 3.987025 -3.647020 58 6 0 2.465296 4.724091 -2.498703 59 6 0 1.753600 4.126867 -1.456515 60 6 0 1.275063 4.606656 -0.178518 61 6 0 0.566082 3.545940 0.424784 62 6 0 -0.037031 3.685294 1.671019 63 6 0 0.077799 4.914096 2.310498 64 6 0 0.781043 5.977224 1.727973 65 6 0 1.383025 5.830067 0.485709 66 1 0 1.927126 6.652122 0.035374 67 1 0 0.853364 6.921697 2.253895 68 1 0 -0.387007 5.048574 3.280132 69 1 0 -0.578825 2.871220 2.134825 70 1 0 2.802321 5.750783 -2.415319 71 1 0 3.272940 4.437581 -4.464469 72 1 0 2.462941 2.113653 -4.676229 73 1 0 1.198926 1.038138 -2.844254 74 7 0 2.076732 -0.020192 -0.021063 75 6 0 2.876858 -0.651331 -0.990238 76 6 0 2.500639 -1.347827 -2.133941 77 6 0 3.507923 -1.855128 -2.946040 78 6 0 4.861213 -1.666662 -2.634263 79 6 0 5.231194 -0.954980 -1.501373 80 6 0 4.235039 -0.438033 -0.670515 81 6 0 4.267835 0.353003 0.538980 82 6 0 2.928260 0.596111 0.912840 83 6 0 2.614417 1.308164 2.065508 84 6 0 3.664599 1.797293 2.833164 85 6 0 4.999772 1.576765 2.468763 86 6 0 5.307996 0.851721 1.325952 87 1 0 6.340147 0.670791 1.049049 88 1 0 5.795724 1.971605 3.088914 89 1 0 3.441915 2.357923 3.733477 90 1 0 1.589790 1.474331 2.366819 91 1 0 6.277435 -0.797136 -1.266332 92 1 0 5.622629 -2.075125 -3.288035 93 1 0 3.236891 -2.405041 -3.839668 94 1 0 1.461120 -1.490110 -2.394491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531762 0.0437406 0.0332367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9054364593 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.8873280625 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000055 -0.000257 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161450688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 5394 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 6.61D-15 for 5976 5939. Error on total polarization charges = 0.09884 SCF Done: E(RB3LYP) = -2482.49741627 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057546 0.000155794 -0.000011985 2 6 -0.000123342 0.000034984 0.000061123 3 6 0.000006891 0.000011943 -0.000066233 4 6 0.000055264 -0.000038606 0.000001094 5 6 0.000108513 0.000083755 0.000048261 6 6 -0.000109914 -0.000055489 0.000103611 7 7 0.000009968 0.000069743 -0.000080134 8 6 -0.000003474 -0.000016222 0.000040655 9 6 -0.000027592 -0.000045075 0.000009374 10 6 0.000006834 0.000004629 0.000008586 11 6 -0.000001953 0.000005862 0.000004134 12 6 0.000010389 -0.000010199 0.000017289 13 6 0.000014400 -0.000019589 0.000004685 14 6 0.000005838 0.000000199 0.000014252 15 6 -0.000004242 -0.000018141 0.000048262 16 6 -0.000048940 0.000003591 -0.000054432 17 6 -0.000019944 0.000000761 -0.000026274 18 6 -0.000001506 0.000034897 0.000013337 19 6 0.000000953 0.000003197 0.000021701 20 1 0.000001155 0.000010199 0.000008949 21 1 0.000020554 0.000000890 0.000003014 22 1 0.000003927 -0.000013387 -0.000001865 23 1 -0.000007716 -0.000005967 0.000003140 24 1 0.000007199 0.000002552 0.000015342 25 1 0.000004451 0.000007015 0.000005915 26 1 -0.000001962 -0.000003454 -0.000002467 27 1 -0.000054273 -0.000007833 0.000008668 28 6 -0.000038961 0.000026031 -0.000081326 29 7 0.000047597 -0.000002960 0.000009710 30 7 -0.000033565 -0.000038510 -0.000001332 31 6 0.000023073 0.000054473 -0.000002255 32 6 0.000006572 -0.000025407 -0.000007001 33 6 -0.000003811 0.000010423 -0.000008046 34 6 0.000000241 -0.000016782 -0.000003920 35 6 0.000003668 0.000012103 0.000009851 36 6 -0.000011793 0.000033913 -0.000004394 37 6 -0.000016954 -0.000042970 0.000003900 38 6 0.000042785 0.000007586 -0.000008242 39 6 0.000030500 0.000012165 0.000006591 40 6 0.000002540 -0.000006973 0.000012386 41 6 -0.000004589 0.000011160 0.000015125 42 6 0.000007784 -0.000015101 -0.000013922 43 1 -0.000008797 0.000004661 0.000002913 44 1 -0.000006445 0.000004486 0.000001403 45 1 0.000003712 0.000004318 -0.000003210 46 1 0.000008429 -0.000000157 -0.000000556 47 1 -0.000007947 -0.000002956 -0.000002768 48 1 -0.000005884 -0.000002848 0.000001724 49 1 0.000003213 -0.000008767 0.000004912 50 1 -0.000000955 -0.000007038 -0.000002496 51 6 -0.000053603 0.000006843 -0.000029917 52 7 0.000033838 0.000001997 0.000033903 53 7 0.000024915 -0.000018501 -0.000053935 54 6 0.000007197 -0.000010391 -0.000056899 55 6 -0.000014601 0.000066618 0.000125216 56 6 -0.000028825 0.000009385 0.000071740 57 6 0.000019562 -0.000044942 -0.000011820 58 6 -0.000010262 -0.000012929 -0.000031785 59 6 -0.000048651 0.000021488 0.000028079 60 6 0.000019435 -0.000001717 -0.000033711 61 6 0.000055952 0.000015699 -0.000060825 62 6 -0.000030386 0.000009223 -0.000020286 63 6 -0.000008341 -0.000009001 -0.000015569 64 6 0.000005690 0.000000769 -0.000009879 65 6 0.000012507 -0.000003076 -0.000002812 66 1 0.000003562 -0.000012570 -0.000009990 67 1 0.000002459 -0.000007567 -0.000009049 68 1 -0.000000084 -0.000001021 0.000001205 69 1 0.000017825 -0.000016751 -0.000017710 70 1 0.000010658 -0.000012671 -0.000014734 71 1 0.000012071 -0.000009821 -0.000007259 72 1 -0.000009868 0.000011977 -0.000003310 73 1 0.000000894 -0.000104674 -0.000082814 74 7 0.000079170 -0.000042319 -0.000070278 75 6 -0.000034285 -0.000042971 -0.000066284 76 6 0.000090331 -0.000051221 0.000047276 77 6 -0.000006527 -0.000005282 0.000004958 78 6 0.000009123 0.000003650 0.000001066 79 6 0.000009454 0.000010048 0.000037351 80 6 -0.000026710 0.000050005 0.000050321 81 6 0.000029806 -0.000022301 -0.000055534 82 6 -0.000024473 0.000062501 0.000052563 83 6 0.000017648 -0.000050977 0.000032299 84 6 -0.000015711 -0.000014797 -0.000016825 85 6 -0.000012913 0.000017812 -0.000015219 86 6 -0.000026161 -0.000032348 0.000002447 87 1 0.000014602 -0.000007232 0.000008214 88 1 0.000008955 -0.000002209 0.000003965 89 1 0.000010726 -0.000002410 0.000003740 90 1 0.000023682 0.000009043 0.000034777 91 1 0.000018447 -0.000004034 -0.000005081 92 1 0.000009726 -0.000001490 0.000002127 93 1 -0.000007817 0.000008589 0.000005268 94 1 -0.000023363 0.000032677 0.000027963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155794 RMS 0.000033027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173105 RMS 0.000031899 Search for a local minimum. Step number 81 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 DE= -4.84D-07 DEPred=-3.35D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.35D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 ITU= -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 ITU= 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00000 0.00238 0.00370 0.00456 0.00541 Eigenvalues --- 0.00698 0.00916 0.01027 0.01158 0.01264 Eigenvalues --- 0.01383 0.01436 0.01492 0.01615 0.01691 Eigenvalues --- 0.01716 0.01765 0.01773 0.01790 0.01820 Eigenvalues --- 0.01834 0.01871 0.01885 0.01902 0.01905 Eigenvalues --- 0.01922 0.01924 0.01938 0.01953 0.01966 Eigenvalues --- 0.01981 0.01990 0.02022 0.02035 0.02050 Eigenvalues --- 0.02059 0.02097 0.02106 0.02118 0.02120 Eigenvalues --- 0.02122 0.02124 0.02130 0.02130 0.02133 Eigenvalues --- 0.02141 0.02144 0.02151 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02162 0.02163 0.02164 Eigenvalues --- 0.02169 0.02172 0.02180 0.02186 0.02192 Eigenvalues --- 0.02194 0.02194 0.02196 0.02198 0.02200 Eigenvalues --- 0.02203 0.02205 0.02207 0.02208 0.02210 Eigenvalues --- 0.02212 0.02219 0.02220 0.02250 0.02257 Eigenvalues --- 0.02363 0.02377 0.02471 0.02530 0.02587 Eigenvalues --- 0.02924 0.03837 0.04941 0.05080 0.05861 Eigenvalues --- 0.06313 0.06591 0.08875 0.12137 0.13555 Eigenvalues --- 0.14262 0.15268 0.15514 0.15640 0.15793 Eigenvalues --- 0.15885 0.15924 0.15974 0.15988 0.15991 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16005 Eigenvalues --- 0.16011 0.16028 0.16031 0.16084 0.16188 Eigenvalues --- 0.16311 0.18043 0.19249 0.20244 0.20903 Eigenvalues --- 0.21595 0.21875 0.21903 0.21987 0.21998 Eigenvalues --- 0.22001 0.22003 0.22065 0.22160 0.22382 Eigenvalues --- 0.22575 0.22599 0.22611 0.22643 0.22889 Eigenvalues --- 0.22962 0.23078 0.23578 0.23651 0.23999 Eigenvalues --- 0.24304 0.24412 0.24495 0.24551 0.24594 Eigenvalues --- 0.24710 0.24772 0.24857 0.24894 0.25006 Eigenvalues --- 0.25034 0.25230 0.25441 0.25655 0.26222 Eigenvalues --- 0.26796 0.27548 0.29174 0.31021 0.33580 Eigenvalues --- 0.34423 0.34965 0.35502 0.35519 0.35564 Eigenvalues --- 0.35568 0.35571 0.35572 0.35580 0.35580 Eigenvalues --- 0.35582 0.35582 0.35583 0.35584 0.35587 Eigenvalues --- 0.35588 0.35591 0.35594 0.35599 0.35604 Eigenvalues --- 0.35604 0.35608 0.35610 0.35610 0.35610 Eigenvalues --- 0.35623 0.35667 0.35698 0.35722 0.35777 Eigenvalues --- 0.35868 0.35963 0.36060 0.36072 0.36251 Eigenvalues --- 0.36609 0.36768 0.37423 0.37661 0.38047 Eigenvalues --- 0.38657 0.39186 0.39564 0.40296 0.40645 Eigenvalues --- 0.40824 0.40945 0.41063 0.41340 0.41724 Eigenvalues --- 0.42073 0.42263 0.42310 0.42636 0.42754 Eigenvalues --- 0.42808 0.42852 0.42949 0.42967 0.43039 Eigenvalues --- 0.43180 0.43407 0.43691 0.43745 0.43836 Eigenvalues --- 0.44017 0.44324 0.44429 0.44562 0.44626 Eigenvalues --- 0.44655 0.44736 0.44762 0.45092 0.45172 Eigenvalues --- 0.45419 0.45811 0.46077 0.46149 0.46207 Eigenvalues --- 0.46257 0.46311 0.46330 0.46366 0.46706 Eigenvalues --- 0.46722 0.46908 0.46958 0.46996 0.47014 Eigenvalues --- 0.47048 0.47111 0.47210 0.47283 0.47329 Eigenvalues --- 0.47402 0.47428 0.47514 0.47586 0.47726 Eigenvalues --- 0.50649 0.52980 0.61949 0.64840 1.26350 Eigenvalues --- 1.34664 Eigenvalue 1 is 3.73D-06 Eigenvector: D4 D2 D16 D15 D227 1 -0.27903 -0.27486 0.24444 0.22789 0.16621 D224 D228 D52 D29 D31 1 -0.15956 0.15462 0.15234 -0.15046 -0.14470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.91181437D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.00000 3.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07783539 RMS(Int)= 0.00045507 Iteration 2 RMS(Cart)= 0.00138866 RMS(Int)= 0.00003310 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66699 -0.00013 0.00079 -0.00884 -0.00805 2.65894 R2 2.66730 -0.00007 -0.00130 0.00127 -0.00004 2.66727 R3 2.67102 -0.00014 0.00050 -0.00547 -0.00497 2.66605 R4 2.66079 0.00005 0.00047 0.00051 0.00098 2.66178 R5 2.66644 -0.00017 0.00259 -0.00469 -0.00210 2.66434 R6 2.64037 0.00005 -0.00047 -0.00343 -0.00390 2.63647 R7 2.70284 -0.00000 0.00000 -0.00017 -0.00017 2.70267 R8 2.64050 -0.00002 0.00053 0.00113 0.00166 2.64217 R9 2.66670 0.00003 0.00035 0.00236 0.00272 2.66941 R10 2.65997 0.00014 -0.00147 -0.00155 -0.00303 2.65694 R11 2.70264 0.00000 -0.00054 -0.00063 -0.00117 2.70147 R12 2.66532 0.00003 0.00040 -0.00028 0.00011 2.66543 R13 2.65898 0.00010 -0.00153 -0.00097 -0.00250 2.65649 R14 2.65515 0.00002 -0.00215 0.00534 0.00319 2.65834 R15 2.62968 0.00000 0.00025 -0.00243 -0.00216 2.62752 R16 2.66734 0.00001 0.00085 -0.00361 -0.00276 2.66458 R17 2.62656 -0.00001 0.00058 -0.00058 0.00002 2.62658 R18 2.04527 -0.00003 0.00037 -0.00065 -0.00029 2.04499 R19 2.64852 -0.00003 0.00026 -0.00140 -0.00113 2.64738 R20 2.04784 -0.00001 0.00015 -0.00083 -0.00068 2.04716 R21 2.62346 -0.00002 0.00024 0.00045 0.00068 2.62413 R22 2.04742 -0.00001 0.00013 -0.00083 -0.00070 2.04672 R23 2.63858 0.00001 0.00009 0.00019 0.00026 2.63884 R24 2.04807 -0.00001 0.00020 -0.00136 -0.00117 2.04690 R25 2.73409 0.00000 0.00013 0.00093 0.00105 2.73515 R26 2.66730 -0.00002 -0.00038 0.00323 0.00285 2.67015 R27 2.63845 -0.00001 0.00069 -0.00116 -0.00047 2.63798 R28 2.62645 0.00008 -0.00103 0.00825 0.00722 2.63368 R29 2.62697 -0.00001 -0.00047 0.00092 0.00045 2.62742 R30 2.04340 -0.00001 0.00028 0.00392 0.00419 2.04760 R31 2.64843 -0.00004 0.00101 -0.00308 -0.00208 2.64635 R32 2.04780 -0.00000 0.00016 -0.00080 -0.00065 2.04715 R33 2.62418 0.00002 -0.00010 -0.00018 -0.00028 2.62391 R34 2.04749 -0.00001 0.00019 -0.00115 -0.00096 2.04654 R35 2.04805 -0.00001 0.00022 -0.00131 -0.00109 2.04696 R36 2.17592 0.00002 0.00027 -0.00256 -0.00228 2.17364 R37 2.64806 0.00003 -0.00068 -0.00414 -0.00481 2.64325 R38 2.64824 0.00005 -0.00016 -0.00177 -0.00193 2.64631 R39 2.62859 -0.00001 -0.00013 -0.00031 -0.00044 2.62816 R40 2.66957 -0.00000 0.00017 0.00024 0.00042 2.67000 R41 2.62718 -0.00000 -0.00010 -0.00050 -0.00060 2.62658 R42 2.04602 -0.00000 -0.00006 0.00013 0.00007 2.04610 R43 2.64943 -0.00000 0.00009 -0.00023 -0.00015 2.64928 R44 2.04788 -0.00001 0.00021 -0.00116 -0.00095 2.04693 R45 2.62440 -0.00001 -0.00009 -0.00024 -0.00033 2.62407 R46 2.04743 -0.00001 0.00012 -0.00095 -0.00083 2.04660 R47 2.63896 -0.00001 0.00027 -0.00021 0.00007 2.63902 R48 2.04814 -0.00001 0.00018 -0.00091 -0.00073 2.04741 R49 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0.00000 0.00665 -0.00794 -0.00130 -0.01310 D273 -0.00621 -0.00000 0.00528 -0.01043 -0.00516 -0.01137 D274 3.14156 -0.00000 0.00313 0.00290 0.00602 -3.13560 D275 3.13199 0.00001 0.00464 -0.01258 -0.00794 3.12404 D276 -0.00342 0.00000 0.00248 0.00075 0.00324 -0.00018 D277 0.00785 0.00000 -0.00422 0.00664 0.00241 0.01026 D278 -3.12938 -0.00001 -0.00361 0.01475 0.01115 -3.11824 D279 -3.13995 0.00001 -0.00206 -0.00674 -0.00880 3.13443 D280 0.00601 -0.00000 -0.00144 0.00137 -0.00007 0.00593 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.343763 0.001800 NO RMS Displacement 0.078000 0.001200 NO Predicted change in Energy=-1.448099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667624 -0.014238 -0.027265 2 6 0 -0.016281 1.198311 -0.231677 3 6 0 -1.424542 1.213246 -0.256029 4 6 0 -2.165329 0.057725 -0.006076 5 6 0 -1.479377 -1.131626 0.258129 6 6 0 -0.074906 -1.187859 0.224668 7 7 0 0.548316 -2.424313 0.493453 8 6 0 0.448657 -3.576258 -0.306064 9 6 0 -0.159040 -3.739982 -1.545892 10 6 0 -0.094226 -4.996363 -2.136825 11 6 0 0.567752 -6.061658 -1.512686 12 6 0 1.183867 -5.886388 -0.280623 13 6 0 1.124657 -4.634526 0.335255 14 6 0 1.631165 -4.117877 1.588819 15 6 0 1.245687 -2.760797 1.667913 16 6 0 1.515714 -1.987124 2.795239 17 6 0 2.209891 -2.588513 3.839066 18 6 0 2.614238 -3.927467 3.769831 19 6 0 2.325938 -4.698229 2.651452 20 1 0 2.623487 -5.738866 2.608167 21 1 0 3.155452 -4.364290 4.599963 22 1 0 2.439985 -2.006612 4.723375 23 1 0 1.209646 -0.950255 2.867954 24 1 0 1.698683 -6.709775 0.199233 25 1 0 0.605630 -7.026896 -2.002522 26 1 0 -0.555803 -5.148057 -3.105071 27 1 0 -0.645021 -2.917107 -2.053600 28 6 0 -2.226143 -2.299920 0.606070 29 7 0 -2.849146 -3.217493 0.910996 30 7 0 -3.577500 0.088507 -0.021624 31 6 0 -4.405437 0.502156 1.027143 32 6 0 -4.058790 0.970394 2.290000 33 6 0 -5.094021 1.315220 3.150978 34 6 0 -6.436048 1.197302 2.763041 35 6 0 -6.771981 0.727147 1.500382 36 6 0 -5.750971 0.373043 0.615853 37 6 0 -5.733986 -0.133499 -0.740654 38 6 0 -4.379249 -0.307956 -1.099141 39 6 0 -3.999390 -0.797228 -2.344208 40 6 0 -5.010964 -1.110790 -3.244265 41 6 0 -6.362252 -0.942987 -2.910597 42 6 0 -6.731141 -0.456382 -1.663434 43 1 0 -7.776716 -0.330373 -1.409054 44 1 0 -7.125499 -1.198076 -3.635408 45 1 0 -4.746314 -1.492288 -4.222897 46 1 0 -2.957668 -0.930242 -2.608155 47 1 0 -7.810376 0.637441 1.204518 48 1 0 -7.218278 1.475270 3.458578 49 1 0 -4.855476 1.683005 4.141497 50 1 0 -3.024807 1.064915 2.597061 51 6 0 -2.114938 2.412013 -0.619012 52 7 0 -2.695351 3.363089 -0.904780 53 7 0 0.669109 2.418452 -0.402966 54 6 0 1.385166 2.811004 -1.542953 55 6 0 1.591487 2.120670 -2.728006 56 6 0 2.322876 2.754397 -3.725589 57 6 0 2.823899 4.051691 -3.548737 58 6 0 2.583058 4.748332 -2.371485 59 6 0 1.849818 4.129461 -1.357810 60 6 0 1.370768 4.572612 -0.067130 61 6 0 0.622528 3.510502 0.483612 62 6 0 0.004858 3.620461 1.725016 63 6 0 0.142786 4.820785 2.411546 64 6 0 0.883763 5.885074 1.880809 65 6 0 1.502605 5.766820 0.643709 66 1 0 2.072664 6.590498 0.231370 67 1 0 0.973979 6.806262 2.443189 68 1 0 -0.327455 4.928410 3.381506 69 1 0 -0.551994 2.802334 2.161064 70 1 0 2.948959 5.759857 -2.242949 71 1 0 3.390797 4.518169 -4.344849 72 1 0 2.501816 2.233360 -4.658428 73 1 0 1.196483 1.124238 -2.870019 74 7 0 2.076695 -0.058929 -0.081289 75 6 0 2.832825 -0.722123 -1.061426 76 6 0 2.401824 -1.431720 -2.175194 77 6 0 3.371071 -1.955239 -3.022386 78 6 0 4.737847 -1.771405 -2.770529 79 6 0 5.161506 -1.052259 -1.660774 80 6 0 4.203780 -0.518969 -0.794823 81 6 0 4.287205 0.274252 0.412297 82 6 0 2.963828 0.523525 0.834773 83 6 0 2.689519 1.213718 2.010513 84 6 0 3.767883 1.682096 2.750968 85 6 0 5.088422 1.463312 2.336341 86 6 0 5.354967 0.755462 1.172276 87 1 0 6.375786 0.567428 0.862586 88 1 0 5.906563 1.837048 2.939756 89 1 0 3.579503 2.222715 3.670960 90 1 0 1.674679 1.372777 2.348786 91 1 0 6.216959 -0.904948 -1.467240 92 1 0 5.466934 -2.188238 -3.454430 93 1 0 3.059608 -2.507996 -3.900789 94 1 0 1.350110 -1.563010 -2.387156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532388 0.0437864 0.0333052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8736.2886662865 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8736.2705837328 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.25D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.75D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 -0.002191 -0.001140 0.009301 Ang= -1.10 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 158995200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 5474. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3828 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5474. Iteration 1 A^-1*A deviation from orthogonality is 7.38D-15 for 5023 4996. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49654892 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001463 -0.002798689 -0.000946842 2 6 0.001717137 0.001876754 -0.003129953 3 6 -0.001464208 0.000961802 0.001441952 4 6 0.000898112 -0.001422600 -0.000776642 5 6 0.000753658 -0.000207063 0.001573558 6 6 0.000025534 0.000469609 -0.000913386 7 7 -0.001082969 0.001254895 -0.000159760 8 6 -0.000724156 0.000236922 0.000118154 9 6 -0.000599403 -0.000331680 0.001458900 10 6 -0.000311804 0.000462271 0.000056168 11 6 -0.000513353 0.000168247 -0.000355833 12 6 0.000530623 -0.000181458 -0.000075553 13 6 -0.000177888 -0.000244376 -0.000477270 14 6 0.001106534 0.000210841 -0.000765051 15 6 -0.000797373 0.000825863 -0.000485970 16 6 0.000365293 0.000164426 0.001338652 17 6 0.000480093 -0.000018381 0.000639313 18 6 -0.000747796 -0.000360545 0.000335748 19 6 0.000266949 0.000081491 -0.000256829 20 1 -0.000250993 -0.000336252 0.000077198 21 1 -0.000024378 -0.000288692 -0.000311391 22 1 0.000112812 0.000183417 -0.000165190 23 1 0.000388400 -0.001914403 0.001145798 24 1 -0.000391670 -0.000216342 -0.000147356 25 1 0.000093475 -0.000295697 -0.000056914 26 1 0.000365320 -0.000058071 0.000073018 27 1 0.000938037 -0.000196674 -0.000496480 28 6 0.000677701 0.003218449 -0.000446925 29 7 0.001089667 -0.002551996 -0.000640072 30 7 -0.002503062 -0.001190120 0.001312516 31 6 0.000274765 0.000711430 -0.000090113 32 6 0.000202904 -0.000223546 -0.000316942 33 6 0.000110542 0.000098849 0.000095449 34 6 -0.000039095 -0.000237805 -0.000041720 35 6 -0.000221400 0.000098998 0.000177738 36 6 0.000311813 0.000955358 0.000242832 37 6 0.000202624 -0.000872546 -0.000543216 38 6 0.000259277 -0.000185514 -0.000460149 39 6 -0.000031734 0.000402174 0.000488518 40 6 0.000111044 -0.000039440 -0.000063229 41 6 -0.000064190 0.000047504 -0.000009611 42 6 -0.000069372 -0.000072785 -0.000138358 43 1 0.000270420 0.000033805 -0.000049460 44 1 0.000206375 -0.000017454 0.000201550 45 1 -0.000022491 -0.000193386 0.000295287 46 1 0.000084993 0.000229358 0.000004627 47 1 0.000255039 -0.000061708 0.000030945 48 1 0.000201313 0.000090373 -0.000206010 49 1 -0.000022731 0.000132854 -0.000322474 50 1 -0.000017052 -0.000200897 0.000130919 51 6 -0.000188507 -0.001912721 -0.003562576 52 7 0.000849536 0.002303748 0.001861413 53 7 0.001069892 0.000340811 0.001662479 54 6 0.000239141 0.000611595 -0.000724431 55 6 -0.000927689 -0.001642273 0.001118597 56 6 -0.000109753 0.000145419 0.000167056 57 6 0.000507910 -0.000299526 -0.000210126 58 6 -0.000272482 -0.000333590 0.000167092 59 6 -0.000518668 0.001119503 0.000304185 60 6 0.000434291 0.000141159 0.000668890 61 6 -0.000587372 -0.000296524 -0.000688671 62 6 -0.000840266 -0.000567915 -0.000745888 63 6 -0.000460825 0.000194796 -0.000231774 64 6 -0.000065946 -0.000165383 0.000159213 65 6 0.000738714 -0.000045660 -0.000156648 66 1 -0.000395212 0.000150581 0.000071696 67 1 0.000035154 0.000237231 -0.000117818 68 1 0.000292549 0.000162673 -0.000112321 69 1 0.000942506 -0.000358504 0.000448306 70 1 -0.000147748 0.000309009 0.000178181 71 1 -0.000171783 0.000158793 0.000247221 72 1 -0.000171593 0.000075776 0.000232849 73 1 -0.000409682 -0.000253920 0.000821368 74 7 0.000032877 -0.002870595 -0.001973804 75 6 0.000044411 0.001737650 0.000647687 76 6 -0.000254019 0.000909454 0.001216351 77 6 -0.000051687 0.000216366 0.000496391 78 6 0.000307630 0.000234590 -0.000198427 79 6 0.000992558 -0.000315198 -0.000365403 80 6 -0.000691183 -0.000065216 -0.000219661 81 6 -0.000080143 -0.000961432 -0.000381523 82 6 0.000095967 0.002480502 -0.000045477 83 6 -0.000655512 0.000532213 0.000238628 84 6 0.000360883 0.000239586 -0.000336004 85 6 -0.000127298 -0.000443621 0.000037101 86 6 -0.000018136 -0.000350526 -0.000173046 87 1 -0.000456763 0.000094858 0.000123818 88 1 -0.000208361 0.000318262 0.000009412 89 1 -0.000030567 0.000094398 -0.000109406 90 1 -0.000291112 0.000617806 0.000195619 91 1 -0.000486822 0.000186503 0.000149622 92 1 -0.000265682 -0.000265634 0.000029167 93 1 -0.000068734 -0.000363362 -0.000083889 94 1 -0.000215275 -0.000299256 0.000794412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562576 RMS 0.000772571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503253 RMS 0.000590043 Search for a local minimum. Step number 82 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 DE= 8.67D-04 DEPred=-1.45D-05 R=-5.99D+01 Trust test=-5.99D+01 RLast= 2.43D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 ITU= -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 ITU= -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00008 0.00323 0.00407 0.00585 0.00688 Eigenvalues --- 0.00828 0.00937 0.01092 0.01251 0.01427 Eigenvalues --- 0.01506 0.01574 0.01654 0.01695 0.01711 Eigenvalues --- 0.01760 0.01772 0.01795 0.01810 0.01840 Eigenvalues --- 0.01867 0.01877 0.01900 0.01902 0.01919 Eigenvalues --- 0.01926 0.01938 0.01955 0.01960 0.01969 Eigenvalues --- 0.01984 0.01992 0.02022 0.02034 0.02058 Eigenvalues --- 0.02088 0.02095 0.02108 0.02114 0.02120 Eigenvalues --- 0.02121 0.02124 0.02128 0.02132 0.02137 Eigenvalues --- 0.02143 0.02150 0.02152 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02163 0.02167 Eigenvalues --- 0.02172 0.02182 0.02184 0.02190 0.02191 Eigenvalues --- 0.02194 0.02195 0.02197 0.02198 0.02200 Eigenvalues --- 0.02204 0.02205 0.02207 0.02209 0.02211 Eigenvalues --- 0.02213 0.02217 0.02234 0.02251 0.02304 Eigenvalues --- 0.02329 0.02380 0.02446 0.02580 0.02619 Eigenvalues --- 0.03102 0.03377 0.04996 0.05085 0.05635 Eigenvalues --- 0.06319 0.06691 0.07860 0.12137 0.13576 Eigenvalues --- 0.14696 0.15206 0.15530 0.15668 0.15731 Eigenvalues --- 0.15872 0.15922 0.15977 0.15987 0.15990 Eigenvalues --- 0.15994 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16023 0.16042 0.16089 0.16111 Eigenvalues --- 0.16304 0.18437 0.19111 0.20290 0.20945 Eigenvalues --- 0.21394 0.21833 0.21881 0.21985 0.21996 Eigenvalues --- 0.22001 0.22006 0.22046 0.22122 0.22375 Eigenvalues --- 0.22586 0.22597 0.22617 0.22660 0.22821 Eigenvalues --- 0.22935 0.23139 0.23572 0.23791 0.24234 Eigenvalues --- 0.24291 0.24386 0.24455 0.24511 0.24540 Eigenvalues --- 0.24654 0.24785 0.24892 0.24934 0.24996 Eigenvalues --- 0.25026 0.25086 0.25298 0.25484 0.25870 Eigenvalues --- 0.26014 0.27184 0.28183 0.30561 0.33650 Eigenvalues --- 0.34277 0.35227 0.35300 0.35522 0.35564 Eigenvalues --- 0.35568 0.35571 0.35572 0.35579 0.35580 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35586 Eigenvalues --- 0.35588 0.35590 0.35592 0.35596 0.35604 Eigenvalues --- 0.35604 0.35605 0.35609 0.35610 0.35610 Eigenvalues --- 0.35610 0.35694 0.35697 0.35707 0.35740 Eigenvalues --- 0.35872 0.35943 0.36006 0.36061 0.36258 Eigenvalues --- 0.36572 0.36669 0.37093 0.37637 0.37791 Eigenvalues --- 0.38859 0.39209 0.39556 0.40194 0.40551 Eigenvalues --- 0.40847 0.40876 0.40995 0.41325 0.41653 Eigenvalues --- 0.41863 0.42296 0.42417 0.42589 0.42744 Eigenvalues --- 0.42797 0.42837 0.42941 0.42953 0.43000 Eigenvalues --- 0.43072 0.43370 0.43496 0.43714 0.43740 Eigenvalues --- 0.43842 0.43986 0.44300 0.44496 0.44606 Eigenvalues --- 0.44622 0.44656 0.44721 0.44886 0.44981 Eigenvalues --- 0.45185 0.45482 0.45731 0.46032 0.46156 Eigenvalues --- 0.46254 0.46301 0.46314 0.46346 0.46452 Eigenvalues --- 0.46707 0.46865 0.46955 0.46986 0.46996 Eigenvalues --- 0.47005 0.47070 0.47149 0.47191 0.47273 Eigenvalues --- 0.47363 0.47405 0.47443 0.47502 0.47779 Eigenvalues --- 0.47919 0.51195 0.55222 0.59384 1.24950 Eigenvalues --- 1.34650 Eigenvalue 1 is 8.17D-05 Eigenvector: D20 D39 D41 D37 D18 1 0.28678 0.26394 -0.26124 0.24722 0.24503 D45 D42 D46 D30 D166 1 0.21431 -0.21369 0.21028 0.14297 -0.13708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.65585069D-03. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25458 0.74542 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06456678 RMS(Int)= 0.00034943 Iteration 2 RMS(Cart)= 0.00104407 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 0.00162 0.00600 0.00187 0.00787 2.66680 R2 2.66727 0.00102 0.00003 0.00062 0.00065 2.66791 R3 2.66605 0.00205 0.00370 0.00087 0.00457 2.67063 R4 2.66178 -0.00033 -0.00073 -0.00017 -0.00090 2.66087 R5 2.66434 0.00056 0.00156 -0.00009 0.00147 2.66582 R6 2.63647 0.00132 0.00291 0.00102 0.00393 2.64040 R7 2.70267 0.00019 0.00013 -0.00005 0.00008 2.70275 R8 2.64217 -0.00056 -0.00124 -0.00031 -0.00155 2.64062 R9 2.66941 -0.00049 -0.00202 -0.00036 -0.00239 2.66702 R10 2.65694 0.00245 0.00226 0.00061 0.00287 2.65981 R11 2.70147 0.00062 0.00087 0.00019 0.00106 2.70253 R12 2.66543 0.00087 -0.00009 -0.00033 -0.00041 2.66502 R13 2.65649 0.00126 0.00186 0.00084 0.00270 2.65919 R14 2.65834 -0.00115 -0.00238 -0.00049 -0.00286 2.65548 R15 2.62752 0.00091 0.00161 0.00049 0.00211 2.62962 R16 2.66458 0.00090 0.00206 0.00062 0.00268 2.66726 R17 2.62658 -0.00002 -0.00001 -0.00002 -0.00003 2.62655 R18 2.04499 0.00005 0.00021 0.00008 0.00030 2.04528 R19 2.64738 0.00053 0.00085 0.00025 0.00110 2.64848 R20 2.04716 0.00023 0.00051 0.00016 0.00067 2.04783 R21 2.62413 -0.00028 -0.00050 -0.00018 -0.00069 2.62345 R22 2.04672 0.00024 0.00052 0.00018 0.00070 2.04742 R23 2.63884 -0.00006 -0.00020 -0.00006 -0.00026 2.63858 R24 2.04690 0.00042 0.00087 0.00029 0.00116 2.04806 R25 2.73515 -0.00061 -0.00079 -0.00030 -0.00109 2.73406 R26 2.67015 -0.00060 -0.00212 -0.00067 -0.00279 2.66735 R27 2.63798 0.00017 0.00035 0.00006 0.00041 2.63839 R28 2.63368 -0.00350 -0.00538 -0.00164 -0.00702 2.62665 R29 2.62742 -0.00004 -0.00033 -0.00006 -0.00039 2.62702 R30 2.04760 -0.00176 -0.00312 -0.00088 -0.00400 2.04360 R31 2.64635 0.00065 0.00155 0.00043 0.00198 2.64833 R32 2.04715 0.00021 0.00048 0.00015 0.00063 2.04779 R33 2.62391 -0.00027 0.00021 0.00013 0.00033 2.62424 R34 2.04654 0.00036 0.00071 0.00024 0.00095 2.04749 R35 2.04696 0.00040 0.00081 0.00026 0.00107 2.04803 R36 2.17364 0.00280 0.00170 0.00070 0.00240 2.17604 R37 2.64325 0.00132 0.00359 0.00117 0.00476 2.64801 R38 2.64631 0.00081 0.00144 0.00053 0.00197 2.64828 R39 2.62816 0.00024 0.00032 0.00011 0.00044 2.62859 R40 2.67000 0.00015 -0.00032 0.00002 -0.00029 2.66971 R41 2.62658 0.00032 0.00045 0.00017 0.00062 2.62719 R42 2.04610 -0.00004 -0.00006 -0.00003 -0.00008 2.04602 R43 2.64928 0.00005 0.00011 0.00003 0.00014 2.64942 R44 2.04693 0.00035 0.00071 0.00023 0.00094 2.04787 R45 2.62407 0.00013 0.00024 0.00007 0.00032 2.62439 R46 2.04660 0.00030 0.00062 0.00021 0.00082 2.04742 R47 2.63902 0.00009 -0.00005 -0.00004 -0.00009 2.63893 R48 2.04741 0.00026 0.00054 0.00018 0.00073 2.04814 R49 2.73651 -0.00021 -0.00044 -0.00019 -0.00063 2.73588 R50 2.66864 0.00059 0.00061 0.00010 0.00071 2.66935 R51 2.63892 0.00015 0.00003 0.00005 0.00008 2.63900 R52 2.62792 0.00045 0.00058 0.00021 0.00079 2.62871 R53 2.62645 0.00037 0.00053 0.00015 0.00069 2.62714 R54 2.04627 -0.00010 -0.00015 -0.00006 -0.00020 2.04607 R55 2.64931 0.00010 0.00013 0.00005 0.00018 2.64948 R56 2.04693 0.00034 0.00070 0.00024 0.00095 2.04788 R57 2.62412 0.00012 0.00021 0.00009 0.00030 2.62442 R58 2.04664 0.00028 0.00058 0.00020 0.00078 2.04742 R59 2.04738 0.00028 0.00057 0.00019 0.00076 2.04814 R60 2.17367 0.00280 0.00168 0.00068 0.00236 2.17603 R61 2.64994 0.00208 0.00394 0.00168 0.00562 2.65556 R62 2.65959 -0.00037 -0.00011 -0.00005 -0.00016 2.65943 R63 2.62085 0.00315 0.00386 0.00163 0.00549 2.62634 R64 2.66479 0.00111 0.00212 0.00095 0.00307 2.66786 R65 2.62646 0.00036 0.00035 0.00012 0.00047 2.62693 R66 2.04324 0.00019 -0.00070 0.00004 -0.00067 2.04257 R67 2.64917 -0.00022 -0.00067 -0.00032 -0.00099 2.64818 R68 2.04727 0.00019 0.00041 0.00013 0.00054 2.04781 R69 2.62477 -0.00001 -0.00053 -0.00012 -0.00066 2.62411 R70 2.04647 0.00034 0.00076 0.00025 0.00101 2.04748 R71 2.63763 0.00042 0.00059 0.00015 0.00073 2.63836 R72 2.04718 0.00032 0.00068 0.00022 0.00090 2.04809 R73 2.73307 0.00071 0.00036 0.00020 0.00057 2.73364 R74 2.66663 0.00046 0.00024 -0.00010 0.00014 2.66677 R75 2.63805 0.00020 0.00039 0.00007 0.00046 2.63852 R76 2.62848 0.00027 0.00080 0.00021 0.00101 2.62949 R77 2.62606 0.00045 0.00048 0.00022 0.00070 2.62676 R78 2.04366 0.00056 0.00118 0.00061 0.00180 2.04546 R79 2.64794 0.00018 0.00035 0.00007 0.00042 2.64835 R80 2.04713 0.00025 0.00051 0.00016 0.00067 2.04781 R81 2.62350 0.00018 -0.00006 0.00007 0.00002 2.62352 R82 2.04667 0.00026 0.00056 0.00018 0.00074 2.04741 R83 2.04705 0.00034 0.00077 0.00026 0.00103 2.04808 R84 2.65386 0.00157 0.00281 0.00142 0.00422 2.65808 R85 2.64928 0.00265 0.00586 0.00167 0.00752 2.65680 R86 2.62513 0.00174 0.00250 0.00106 0.00355 2.62869 R87 2.66704 0.00060 0.00025 -0.00009 0.00016 2.66720 R88 2.62614 0.00016 0.00012 0.00002 0.00014 2.62628 R89 2.04254 -0.00001 0.00030 0.00013 0.00043 2.04297 R90 2.64919 -0.00045 -0.00060 -0.00024 -0.00083 2.64837 R91 2.04767 0.00011 0.00019 0.00006 0.00025 2.04791 R92 2.62408 -0.00034 -0.00071 -0.00028 -0.00098 2.62309 R93 2.04670 0.00030 0.00064 0.00021 0.00085 2.04755 R94 2.63988 -0.00034 -0.00082 -0.00030 -0.00112 2.63876 R95 2.04679 0.00048 0.00107 0.00036 0.00142 2.04821 R96 2.73410 -0.00047 -0.00176 -0.00051 -0.00225 2.73185 R97 2.66709 0.00053 0.00069 0.00031 0.00100 2.66809 R98 2.63835 0.00034 0.00037 0.00010 0.00046 2.63882 R99 2.62799 0.00056 0.00009 -0.00007 0.00002 2.62801 R100 2.62565 0.00024 0.00046 0.00024 0.00070 2.62635 R101 2.04373 -0.00025 -0.00089 -0.00020 -0.00109 2.04264 R102 2.64805 0.00021 0.00025 0.00006 0.00031 2.64836 R103 2.04767 0.00013 0.00021 0.00008 0.00029 2.04795 R104 2.62335 -0.00010 -0.00022 0.00005 -0.00017 2.62318 R105 2.04679 0.00027 0.00057 0.00019 0.00076 2.04755 R106 2.04696 0.00045 0.00092 0.00029 0.00120 2.04817 A1 2.07920 -0.00012 0.00043 0.00010 0.00053 2.07974 A2 2.10272 -0.00204 -0.00016 0.00016 -0.00000 2.10272 A3 2.10124 0.00216 -0.00027 -0.00026 -0.00053 2.10071 A4 2.09163 0.00025 -0.00109 -0.00033 -0.00143 2.09021 A5 2.12603 -0.00060 0.00023 -0.00022 -0.00001 2.12602 A6 2.06547 0.00035 0.00064 0.00061 0.00123 2.06670 A7 2.11645 -0.00009 -0.00003 -0.00017 -0.00019 2.11627 A8 2.08967 0.00010 0.00264 0.00121 0.00385 2.09352 A9 2.07530 -0.00000 -0.00241 -0.00096 -0.00337 2.07192 A10 2.06905 0.00049 0.00210 0.00092 0.00302 2.07207 A11 2.10690 0.00000 -0.00067 -0.00004 -0.00071 2.10619 A12 2.10723 -0.00050 -0.00143 -0.00087 -0.00231 2.10492 A13 2.11718 -0.00011 -0.00116 -0.00054 -0.00171 2.11547 A14 2.07704 -0.00180 -0.00359 -0.00136 -0.00496 2.07208 A15 2.08854 0.00189 0.00399 0.00176 0.00573 2.09427 A16 2.09035 -0.00040 0.00072 0.00020 0.00092 2.09127 A17 2.12995 -0.00109 -0.00536 -0.00196 -0.00732 2.12263 A18 2.06224 0.00149 0.00470 0.00177 0.00647 2.06871 A19 2.18785 0.00170 0.00768 0.00248 0.01015 2.19800 A20 2.19916 -0.00087 -0.00668 -0.00235 -0.00904 2.19012 A21 1.89017 -0.00083 -0.00147 -0.00062 -0.00209 1.88808 A22 2.25832 0.00074 0.00247 0.00075 0.00321 2.26153 A23 1.89901 -0.00024 -0.00124 -0.00029 -0.00154 1.89747 A24 2.12554 -0.00049 -0.00110 -0.00043 -0.00152 2.12402 A25 2.05462 -0.00008 -0.00041 -0.00005 -0.00048 2.05414 A26 2.12361 -0.00001 0.00006 -0.00002 0.00001 2.12362 A27 2.10461 0.00010 0.00061 0.00025 0.00082 2.10543 A28 2.11762 0.00017 0.00076 0.00023 0.00100 2.11862 A29 2.07911 -0.00015 -0.00072 -0.00019 -0.00092 2.07818 A30 2.08639 -0.00001 0.00001 0.00000 -0.00000 2.08638 A31 2.10477 0.00015 0.00020 0.00003 0.00023 2.10500 A32 2.08601 0.00002 0.00021 0.00009 0.00030 2.08631 A33 2.09236 -0.00017 -0.00038 -0.00010 -0.00048 2.09188 A34 2.07791 -0.00012 -0.00048 -0.00013 -0.00061 2.07730 A35 2.10365 0.00012 0.00099 0.00030 0.00129 2.10494 A36 2.10162 -0.00000 -0.00051 -0.00017 -0.00067 2.10094 A37 2.08583 0.00038 0.00107 0.00037 0.00144 2.08727 A38 1.86899 0.00008 0.00091 0.00026 0.00117 1.87015 A39 2.32836 -0.00047 -0.00199 -0.00063 -0.00262 2.32574 A40 1.87114 -0.00035 -0.00166 -0.00040 -0.00206 1.86907 A41 2.32548 -0.00003 0.00197 0.00063 0.00259 2.32807 A42 2.08571 0.00039 -0.00008 -0.00015 -0.00023 2.08548 A43 1.89467 0.00135 0.00345 0.00107 0.00452 1.89919 A44 2.26346 -0.00162 -0.00536 -0.00182 -0.00718 2.25628 A45 2.12420 0.00026 0.00170 0.00066 0.00236 2.12656 A46 2.05318 0.00037 0.00012 -0.00000 0.00012 2.05330 A47 2.13031 -0.00158 -0.00819 -0.00267 -0.01087 2.11943 A48 2.09966 0.00121 0.00809 0.00271 0.01078 2.11045 A49 2.11836 0.00007 -0.00041 -0.00021 -0.00062 2.11774 A50 2.07894 -0.00016 0.00004 -0.00000 0.00004 2.07898 A51 2.08589 0.00009 0.00037 0.00021 0.00057 2.08647 A52 2.10670 -0.00066 -0.00065 -0.00013 -0.00078 2.10592 A53 2.08525 0.00044 0.00068 0.00023 0.00091 2.08616 A54 2.09124 0.00022 -0.00007 -0.00011 -0.00019 2.09105 A55 2.07795 -0.00044 -0.00088 -0.00024 -0.00112 2.07683 A56 2.10098 0.00021 0.00058 0.00022 0.00079 2.10178 A57 2.10416 0.00022 0.00033 0.00003 0.00036 2.10453 A58 2.20177 -0.00083 -0.00478 -0.00024 -0.00502 2.19674 A59 2.18298 0.00158 0.00681 0.00097 0.00778 2.19076 A60 1.89839 -0.00074 -0.00200 -0.00072 -0.00272 1.89567 A61 2.25604 0.00003 -0.00008 0.00014 0.00006 2.25611 A62 1.89484 0.00038 0.00095 0.00025 0.00120 1.89604 A63 2.13230 -0.00041 -0.00093 -0.00040 -0.00133 2.13097 A64 2.04919 0.00028 0.00067 0.00027 0.00094 2.05014 A65 2.12343 -0.00033 -0.00132 -0.00043 -0.00175 2.12168 A66 2.11057 0.00006 0.00065 0.00016 0.00080 2.11137 A67 2.11847 -0.00007 -0.00025 -0.00007 -0.00031 2.11816 A68 2.07906 0.00008 0.00028 0.00010 0.00038 2.07944 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-0.00342 -0.01499 3.06020 D163 -3.03325 -0.00055 -0.01770 -0.00547 -0.02317 -3.05643 D164 0.04851 -0.00038 -0.01044 -0.00196 -0.01240 0.03611 D165 -3.08095 0.00015 0.01306 0.00353 0.01658 -3.06437 D166 0.08673 -0.00013 0.00720 0.00332 0.01051 0.09725 D167 -0.05321 0.00045 0.01171 0.00250 0.01422 -0.03899 D168 3.11447 0.00017 0.00585 0.00230 0.00815 3.12263 D169 3.11638 -0.00011 0.00042 0.00146 0.00189 3.11826 D170 -0.02497 -0.00002 0.00228 0.00137 0.00365 -0.02131 D171 0.04149 -0.00030 -0.00772 -0.00247 -0.01019 0.03130 D172 -3.09985 -0.00022 -0.00587 -0.00255 -0.00842 -3.10827 D173 -3.12989 0.00008 0.00035 -0.00138 -0.00103 -3.13093 D174 -0.02522 0.00018 0.00517 0.00066 0.00583 -0.01939 D175 -0.04296 0.00030 0.00712 0.00190 0.00902 -0.03394 D176 3.06171 0.00040 0.01194 0.00395 0.01588 3.07760 D177 -0.01158 0.00008 0.00252 0.00104 0.00356 -0.00802 D178 3.13602 0.00008 0.00088 0.00010 0.00098 3.13700 D179 3.12977 -0.00001 0.00067 0.00112 0.00180 3.13157 D180 -0.00582 -0.00001 -0.00097 0.00019 -0.00077 -0.00660 D181 -0.01696 0.00014 0.00326 0.00095 0.00421 -0.01276 D182 3.14089 0.00000 -0.00013 0.00002 -0.00011 3.14078 D183 3.11859 0.00013 0.00491 0.00189 0.00680 3.12539 D184 -0.00675 -0.00000 0.00153 0.00097 0.00249 -0.00425 D185 0.01584 -0.00014 -0.00392 -0.00154 -0.00546 0.01038 D186 -3.11536 -0.00014 -0.00365 -0.00106 -0.00470 -3.12007 D187 3.14112 -0.00000 -0.00052 -0.00061 -0.00113 3.13999 D188 0.00992 -0.00000 -0.00025 -0.00012 -0.00037 0.00955 D189 0.01316 -0.00005 -0.00108 0.00017 -0.00091 0.01225 D190 -3.07991 -0.00017 -0.00742 -0.00252 -0.00993 -3.08984 D191 -3.13879 -0.00005 -0.00136 -0.00032 -0.00168 -3.14047 D192 0.05133 -0.00017 -0.00770 -0.00301 -0.01070 0.04062 D193 -0.00741 0.00011 0.00202 0.00088 0.00290 -0.00451 D194 -3.13491 -0.00008 -0.00299 -0.00088 -0.00388 -3.13879 D195 3.09000 0.00023 0.00781 0.00333 0.01113 3.10113 D196 -0.03751 0.00003 0.00279 0.00157 0.00436 -0.03316 D197 0.03718 -0.00033 -0.00840 -0.00207 -0.01047 0.02671 D198 -3.12800 -0.00010 -0.00313 -0.00190 -0.00503 -3.13304 D199 -3.11622 -0.00017 -0.00419 -0.00059 -0.00478 -3.12101 D200 0.00178 0.00007 0.00108 -0.00042 0.00065 0.00243 D201 3.11959 0.00021 0.00604 0.00257 0.00862 3.12821 D202 -0.01344 0.00005 0.00155 0.00076 0.00232 -0.01112 D203 -0.00651 -0.00001 0.00052 0.00063 0.00115 -0.00535 D204 -3.13953 -0.00017 -0.00397 -0.00118 -0.00515 3.13850 D205 3.11721 0.00023 0.00482 0.00033 0.00515 3.12236 D206 -0.00580 -0.00025 -0.00893 -0.00571 -0.01463 -0.02043 D207 0.00464 -0.00007 -0.00169 0.00011 -0.00158 0.00306 D208 -3.11837 -0.00055 -0.01544 -0.00593 -0.02136 -3.13973 D209 -0.00640 0.00003 0.00075 -0.00001 0.00074 -0.00567 D210 -3.13877 -0.00021 -0.00549 -0.00241 -0.00790 3.13651 D211 3.11691 0.00049 0.01428 0.00591 0.02020 3.13711 D212 -0.01546 0.00025 0.00804 0.00351 0.01156 -0.00390 D213 0.00175 0.00003 0.00082 0.00024 0.00106 0.00281 D214 -3.13841 -0.00005 -0.00081 -0.00055 -0.00136 -3.13977 D215 3.13407 0.00027 0.00709 0.00265 0.00974 -3.13937 D216 -0.00609 0.00020 0.00546 0.00186 0.00732 0.00123 D217 0.00482 -0.00003 -0.00144 -0.00054 -0.00199 0.00283 D218 3.13783 0.00012 0.00306 0.00127 0.00432 -3.14103 D219 -3.13821 0.00004 0.00019 0.00025 0.00044 -3.13777 D220 -0.00520 0.00020 0.00469 0.00206 0.00675 0.00155 D221 0.02807 0.00037 0.00637 0.00381 0.01019 0.03826 D222 3.12162 0.00051 0.01164 0.00417 0.01584 3.13745 D223 -3.13091 0.00127 0.02399 0.01057 0.03455 -3.09636 D224 -0.03736 0.00141 0.02927 0.01093 0.04020 0.00284 D225 -3.12168 -0.00054 -0.01239 -0.00471 -0.01708 -3.13876 D226 0.05271 -0.00027 -0.01026 -0.00322 -0.01346 0.03925 D227 0.03753 -0.00146 -0.03022 -0.01153 -0.04174 -0.00421 D228 -3.07127 -0.00119 -0.02809 -0.01004 -0.03812 -3.10939 D229 3.10039 0.00054 0.01327 0.00323 0.01651 3.11689 D230 -0.02664 0.00029 0.00714 0.00151 0.00865 -0.01800 D231 0.01227 0.00035 0.00729 0.00279 0.01007 0.02235 D232 -3.11476 0.00010 0.00116 0.00106 0.00221 -3.11254 D233 -3.10872 -0.00056 -0.01260 -0.00331 -0.01591 -3.12463 D234 0.02275 -0.00080 -0.01703 -0.00612 -0.02316 -0.00041 D235 -0.01083 -0.00035 -0.00760 -0.00290 -0.01051 -0.02134 D236 3.12064 -0.00060 -0.01204 -0.00571 -0.01776 3.10288 D237 -0.00528 -0.00010 -0.00196 -0.00073 -0.00269 -0.00798 D238 -3.13577 -0.00034 -0.00802 -0.00260 -0.01062 3.13680 D239 3.12183 0.00016 0.00416 0.00101 0.00517 3.12699 D240 -0.00865 -0.00008 -0.00190 -0.00086 -0.00277 -0.01142 D241 -0.00319 -0.00016 -0.00314 -0.00124 -0.00438 -0.00757 D242 -3.13561 -0.00012 -0.00462 -0.00116 -0.00579 -3.14140 D243 3.12724 0.00008 0.00295 0.00064 0.00358 3.13082 D244 -0.00518 0.00013 0.00146 0.00072 0.00218 -0.00300 D245 0.00479 0.00016 0.00288 0.00115 0.00404 0.00882 D246 -3.13620 0.00031 0.00674 0.00277 0.00952 -3.12669 D247 3.13717 0.00012 0.00438 0.00107 0.00545 -3.14057 D248 -0.00382 0.00027 0.00824 0.00269 0.01093 0.00711 D249 0.00202 0.00009 0.00236 0.00087 0.00323 0.00525 D250 -3.12626 0.00041 0.00814 0.00455 0.01269 -3.11357 D251 -3.14018 -0.00006 -0.00149 -0.00075 -0.00223 3.14077 D252 0.01473 0.00026 0.00428 0.00294 0.00722 0.02195 D253 0.00023 -0.00007 -0.00146 -0.00091 -0.00238 -0.00215 D254 3.10929 0.00040 0.01236 0.00319 0.01554 3.12483 D255 3.12972 -0.00036 -0.00670 -0.00426 -0.01096 3.11875 D256 -0.04441 0.00011 0.00712 -0.00016 0.00696 -0.03746 D257 -0.02319 0.00093 0.01946 0.00763 0.02711 0.00392 D258 3.08859 0.00074 0.01771 0.00633 0.02406 3.11265 D259 -3.13761 0.00057 0.00798 0.00425 0.01222 -3.12539 D260 -0.02583 0.00037 0.00622 0.00295 0.00917 -0.01666 D261 -3.09803 -0.00071 -0.01824 -0.00607 -0.02432 -3.12235 D262 0.03050 -0.00037 -0.01175 -0.00387 -0.01562 0.01488 D263 0.00780 -0.00020 -0.00306 -0.00157 -0.00464 0.00316 D264 3.13633 0.00014 0.00343 0.00063 0.00406 3.14039 D265 3.12967 -0.00053 -0.00649 -0.00360 -0.01009 3.11958 D266 0.00141 -0.00062 -0.01038 -0.00556 -0.01594 -0.01453 D267 0.02454 -0.00025 -0.00419 -0.00197 -0.00616 0.01838 D268 -3.10372 -0.00034 -0.00808 -0.00393 -0.01201 -3.11572 D269 -0.00601 -0.00004 -0.00084 -0.00033 -0.00117 -0.00718 D270 -3.14146 -0.00004 -0.00291 -0.00110 -0.00401 3.13772 D271 3.12235 0.00006 0.00303 0.00163 0.00466 3.12701 D272 -0.01310 0.00005 0.00097 0.00085 0.00182 -0.01128 D273 -0.01137 0.00018 0.00384 0.00163 0.00548 -0.00589 D274 -3.13560 -0.00014 -0.00449 -0.00110 -0.00559 -3.14119 D275 3.12404 0.00019 0.00592 0.00241 0.00833 3.13238 D276 -0.00018 -0.00014 -0.00241 -0.00033 -0.00274 -0.00292 D277 0.01026 -0.00006 -0.00180 -0.00064 -0.00244 0.00782 D278 -3.11824 -0.00040 -0.00831 -0.00285 -0.01116 -3.12940 D279 3.13443 0.00027 0.00656 0.00211 0.00867 -3.14008 D280 0.00593 -0.00007 0.00005 -0.00011 -0.00005 0.00588 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.285065 0.001800 NO RMS Displacement 0.064584 0.001200 NO Predicted change in Energy=-8.701168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664474 -0.007079 -0.004014 2 6 0 -0.038381 1.199536 -0.207962 3 6 0 -1.446225 1.192767 -0.232391 4 6 0 -2.169597 0.019585 -0.002937 5 6 0 -1.468845 -1.165094 0.238059 6 6 0 -0.061868 -1.197444 0.216517 7 7 0 0.587448 -2.425058 0.461887 8 6 0 0.520385 -3.571734 -0.351005 9 6 0 -0.078025 -3.742342 -1.595663 10 6 0 0.024758 -4.991696 -2.196000 11 6 0 0.712475 -6.044513 -1.577239 12 6 0 1.310525 -5.866006 -0.337175 13 6 0 1.214114 -4.621485 0.288496 14 6 0 1.692650 -4.108173 1.553704 15 6 0 1.278830 -2.761338 1.638130 16 6 0 1.511162 -1.992522 2.772567 17 6 0 2.206611 -2.583689 3.821100 18 6 0 2.650249 -3.910867 3.744914 19 6 0 2.391535 -4.680453 2.618300 20 1 0 2.717367 -5.712913 2.569121 21 1 0 3.190780 -4.341942 4.579142 22 1 0 2.405086 -2.004405 4.715148 23 1 0 1.162292 -0.971340 2.842980 24 1 0 1.843034 -6.679943 0.140880 25 1 0 0.776002 -7.005604 -2.073347 26 1 0 -0.437003 -5.150621 -3.163394 27 1 0 -0.606985 -2.936140 -2.087240 28 6 0 -2.205870 -2.342374 0.578704 29 7 0 -2.807430 -3.278614 0.874612 30 7 0 -3.580839 0.029914 -0.014642 31 6 0 -4.407535 0.445084 1.037857 32 6 0 -4.057576 0.917531 2.298484 33 6 0 -5.090074 1.257584 3.165151 34 6 0 -6.433597 1.126437 2.786491 35 6 0 -6.773183 0.647695 1.527858 36 6 0 -5.754710 0.300146 0.637897 37 6 0 -5.743022 -0.223387 -0.711844 38 6 0 -4.389252 -0.379957 -1.083481 39 6 0 -4.016728 -0.856979 -2.335964 40 6 0 -5.033594 -1.189194 -3.223844 41 6 0 -6.383617 -1.045949 -2.873624 42 6 0 -6.745516 -0.563078 -1.622793 43 1 0 -7.790250 -0.450191 -1.357326 44 1 0 -7.151428 -1.313957 -3.589516 45 1 0 -4.774235 -1.564903 -4.206679 46 1 0 -2.976045 -0.965993 -2.614190 47 1 0 -7.813001 0.543672 1.240390 48 1 0 -7.214002 1.400239 3.486396 49 1 0 -4.848257 1.630187 4.153621 50 1 0 -3.022209 1.017482 2.598939 51 6 0 -2.160301 2.385921 -0.567120 52 7 0 -2.743548 3.334581 -0.860089 53 7 0 0.630770 2.423168 -0.420104 54 6 0 1.339064 2.791476 -1.576576 55 6 0 1.577133 2.060903 -2.734649 56 6 0 2.292952 2.679613 -3.753081 57 6 0 2.752026 3.997414 -3.624796 58 6 0 2.488855 4.729592 -2.474613 59 6 0 1.769399 4.129075 -1.439709 60 6 0 1.283822 4.603934 -0.162477 61 6 0 0.569657 3.541708 0.431750 62 6 0 -0.040060 3.675837 1.675307 63 6 0 0.072799 4.901550 2.321096 64 6 0 0.780709 5.966388 1.747474 65 6 0 1.389552 5.824124 0.507934 66 1 0 1.937446 6.647440 0.064562 67 1 0 0.851087 6.908400 2.278044 68 1 0 -0.397517 5.032218 3.288584 69 1 0 -0.586471 2.860756 2.132132 70 1 0 2.827169 5.755280 -2.384445 71 1 0 3.307949 4.450932 -4.436703 72 1 0 2.495333 2.129395 -4.664461 73 1 0 1.218765 1.047202 -2.845523 74 7 0 2.077369 -0.026463 -0.028157 75 6 0 2.869989 -0.661583 -1.001237 76 6 0 2.485049 -1.355101 -2.143975 77 6 0 3.486091 -1.866208 -2.961370 78 6 0 4.841687 -1.684342 -2.655814 79 6 0 5.220288 -0.975408 -1.524071 80 6 0 4.230555 -0.454697 -0.687922 81 6 0 4.272766 0.336644 0.521148 82 6 0 2.936101 0.586812 0.900862 83 6 0 2.630993 1.301179 2.054373 84 6 0 3.687109 1.784945 2.817356 85 6 0 5.019499 1.556836 2.447525 86 6 0 5.318972 0.829732 1.303614 87 1 0 6.348900 0.642911 1.022437 88 1 0 5.820200 1.947285 3.064325 89 1 0 3.471189 2.347362 3.718207 90 1 0 1.608482 1.473615 2.359520 91 1 0 6.268340 -0.822285 -1.294053 92 1 0 5.598132 -2.095284 -3.313786 93 1 0 3.208275 -2.413753 -3.854364 94 1 0 1.443638 -1.491937 -2.399901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531851 0.0437469 0.0332291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9633331693 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9452327502 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 0.002183 0.001393 -0.007936 Ang= 0.96 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160747200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5495. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 5928 5278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-14 for 3910 3875. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49741838 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106469 -0.000002425 -0.000214417 2 6 -0.000233456 -0.000099530 0.000050481 3 6 0.000059980 -0.000021668 -0.000128305 4 6 0.000113565 -0.000033147 -0.000129279 5 6 0.000144087 0.000140988 0.000165799 6 6 -0.000224633 0.000196525 0.000159747 7 7 -0.000054373 -0.000072957 -0.000089758 8 6 -0.000071647 0.000057111 0.000048405 9 6 0.000015583 -0.000018204 0.000036634 10 6 0.000004685 0.000015267 0.000015954 11 6 0.000011750 -0.000002564 -0.000015549 12 6 -0.000012411 -0.000015060 0.000018486 13 6 -0.000025330 0.000008753 0.000017945 14 6 0.000000200 0.000036509 -0.000029448 15 6 0.000069637 0.000022295 0.000058360 16 6 0.000028282 -0.000010491 -0.000017141 17 6 0.000005375 0.000025723 0.000014473 18 6 -0.000021326 -0.000008022 0.000016970 19 6 -0.000002239 -0.000005450 -0.000026576 20 1 -0.000003086 0.000005222 0.000013094 21 1 0.000014381 0.000001510 0.000000138 22 1 -0.000003034 -0.000012680 -0.000003746 23 1 -0.000076357 -0.000051297 -0.000004754 24 1 0.000009157 0.000000764 0.000010968 25 1 -0.000002566 0.000009365 0.000008470 26 1 -0.000001411 0.000000868 0.000001672 27 1 -0.000059984 -0.000030003 -0.000004593 28 6 0.000064431 -0.000099707 -0.000079413 29 7 -0.000038149 0.000112019 0.000007580 30 7 -0.000086167 -0.000085835 0.000092976 31 6 0.000010216 0.000182883 0.000047916 32 6 0.000005798 -0.000058695 -0.000002012 33 6 -0.000002051 0.000002624 -0.000005557 34 6 -0.000001883 -0.000017022 -0.000003391 35 6 0.000006749 -0.000008947 -0.000003567 36 6 -0.000020574 0.000029157 -0.000026652 37 6 -0.000011421 -0.000038270 0.000010219 38 6 0.000039977 -0.000102089 -0.000048605 39 6 0.000026126 0.000066425 0.000044477 40 6 0.000007396 0.000011595 0.000013943 41 6 -0.000006553 -0.000000770 -0.000001018 42 6 0.000014216 0.000004412 -0.000009762 43 1 -0.000005325 0.000005197 -0.000000132 44 1 -0.000003717 0.000008330 0.000000309 45 1 0.000004804 0.000001481 -0.000005436 46 1 0.000009233 -0.000003291 0.000001561 47 1 -0.000006385 -0.000001043 -0.000002514 48 1 -0.000005917 0.000001153 -0.000000685 49 1 -0.000000051 -0.000010314 0.000000868 50 1 -0.000002950 -0.000006099 0.000004347 51 6 0.000016957 0.000100200 0.000095557 52 7 -0.000039793 -0.000077921 -0.000047901 53 7 0.000265992 0.000175717 0.000051702 54 6 -0.000032605 -0.000105290 -0.000123630 55 6 0.000014499 -0.000000590 0.000014484 56 6 -0.000027511 0.000019630 0.000032269 57 6 0.000022429 0.000008526 -0.000011404 58 6 0.000018536 0.000023171 0.000011307 59 6 -0.000027519 -0.000078328 0.000071501 60 6 0.000027176 0.000044139 -0.000005138 61 6 -0.000142537 -0.000006147 -0.000050444 62 6 0.000057392 -0.000008857 -0.000042494 63 6 0.000001124 -0.000010192 -0.000012822 64 6 0.000000988 -0.000005100 0.000017555 65 6 0.000001628 0.000014530 -0.000036192 66 1 0.000006694 -0.000006011 -0.000010812 67 1 -0.000005072 -0.000007733 -0.000010896 68 1 -0.000004650 0.000005005 -0.000002979 69 1 -0.000065017 0.000024647 0.000002355 70 1 0.000002764 -0.000008267 -0.000014508 71 1 -0.000003146 -0.000014546 -0.000005895 72 1 0.000000370 0.000013865 0.000004672 73 1 -0.000010962 0.000015533 -0.000049729 74 7 -0.000043599 -0.000223181 0.000230442 75 6 0.000013746 0.000005141 -0.000102117 76 6 0.000144438 -0.000013994 -0.000042110 77 6 0.000003747 -0.000018115 0.000001758 78 6 0.000004228 0.000017447 0.000007822 79 6 -0.000033615 -0.000007425 0.000021351 80 6 -0.000057759 0.000102477 0.000047852 81 6 0.000021154 -0.000077606 -0.000059239 82 6 -0.000003010 -0.000018126 -0.000038162 83 6 0.000054989 0.000024132 -0.000007408 84 6 0.000021283 -0.000004850 0.000006148 85 6 -0.000030369 -0.000015123 0.000009531 86 6 0.000024908 0.000019423 -0.000021043 87 1 0.000006974 -0.000003118 0.000008956 88 1 0.000004780 0.000004890 0.000005978 89 1 0.000000487 -0.000006772 0.000000350 90 1 -0.000000962 -0.000013742 0.000033458 91 1 0.000012810 0.000000112 -0.000007134 92 1 0.000011191 -0.000013924 -0.000002447 93 1 -0.000009469 0.000004901 0.000006565 94 1 -0.000012785 -0.000009123 0.000013412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265992 RMS 0.000057735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364786 RMS 0.000046099 Search for a local minimum. Step number 83 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 DE= -8.69D-04 DEPred=-8.70D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.1892D-01 7.0067D-01 Trust test= 9.99D-01 RLast= 2.34D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 ITU= 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00112 0.00369 0.00472 0.00635 0.00719 Eigenvalues --- 0.00932 0.01089 0.01201 0.01251 0.01381 Eigenvalues --- 0.01510 0.01549 0.01682 0.01697 0.01751 Eigenvalues --- 0.01762 0.01779 0.01797 0.01830 0.01851 Eigenvalues --- 0.01875 0.01888 0.01902 0.01910 0.01917 Eigenvalues --- 0.01928 0.01938 0.01940 0.01949 0.01976 Eigenvalues --- 0.01992 0.02015 0.02029 0.02051 0.02056 Eigenvalues --- 0.02095 0.02109 0.02115 0.02117 0.02121 Eigenvalues --- 0.02124 0.02126 0.02130 0.02140 0.02140 Eigenvalues --- 0.02148 0.02152 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02160 Eigenvalues --- 0.02161 0.02162 0.02163 0.02167 0.02172 Eigenvalues --- 0.02174 0.02181 0.02185 0.02191 0.02193 Eigenvalues --- 0.02194 0.02196 0.02197 0.02198 0.02199 Eigenvalues --- 0.02204 0.02206 0.02207 0.02210 0.02211 Eigenvalues --- 0.02216 0.02223 0.02255 0.02269 0.02293 Eigenvalues --- 0.02351 0.02414 0.02466 0.02556 0.02760 Eigenvalues --- 0.03019 0.03518 0.04977 0.05086 0.05534 Eigenvalues --- 0.05965 0.06954 0.08728 0.13196 0.13816 Eigenvalues --- 0.14825 0.15251 0.15556 0.15662 0.15816 Eigenvalues --- 0.15907 0.15916 0.15964 0.15983 0.15988 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16012 0.16017 0.16031 0.16087 0.16092 Eigenvalues --- 0.16660 0.19115 0.19796 0.20976 0.21284 Eigenvalues --- 0.21624 0.21826 0.21960 0.21982 0.22000 Eigenvalues --- 0.22002 0.22021 0.22136 0.22230 0.22501 Eigenvalues --- 0.22566 0.22606 0.22616 0.22642 0.22805 Eigenvalues --- 0.23006 0.23121 0.23553 0.24121 0.24232 Eigenvalues --- 0.24324 0.24375 0.24473 0.24532 0.24571 Eigenvalues --- 0.24666 0.24803 0.24908 0.24929 0.24981 Eigenvalues --- 0.25047 0.25093 0.25198 0.25460 0.26284 Eigenvalues --- 0.26534 0.27628 0.29669 0.31155 0.34223 Eigenvalues --- 0.34958 0.35375 0.35512 0.35540 0.35564 Eigenvalues --- 0.35569 0.35572 0.35575 0.35580 0.35581 Eigenvalues --- 0.35582 0.35583 0.35583 0.35584 0.35588 Eigenvalues --- 0.35590 0.35591 0.35599 0.35603 0.35604 Eigenvalues --- 0.35606 0.35608 0.35610 0.35610 0.35610 Eigenvalues --- 0.35621 0.35688 0.35713 0.35759 0.35792 Eigenvalues --- 0.35829 0.35903 0.36044 0.36253 0.36299 Eigenvalues --- 0.36374 0.36678 0.37471 0.37678 0.38024 Eigenvalues --- 0.39130 0.39255 0.39516 0.40275 0.40723 Eigenvalues --- 0.40842 0.40925 0.40973 0.41442 0.41550 Eigenvalues --- 0.42049 0.42245 0.42539 0.42573 0.42699 Eigenvalues --- 0.42787 0.42815 0.42860 0.42938 0.42957 Eigenvalues --- 0.43181 0.43325 0.43541 0.43715 0.43845 Eigenvalues --- 0.43871 0.44232 0.44291 0.44601 0.44624 Eigenvalues --- 0.44654 0.44692 0.44883 0.45126 0.45264 Eigenvalues --- 0.45456 0.45739 0.45959 0.46071 0.46145 Eigenvalues --- 0.46261 0.46295 0.46335 0.46391 0.46551 Eigenvalues --- 0.46697 0.46938 0.46949 0.46994 0.46996 Eigenvalues --- 0.47044 0.47073 0.47127 0.47231 0.47371 Eigenvalues --- 0.47410 0.47425 0.47461 0.47585 0.47923 Eigenvalues --- 0.49059 0.50006 0.54229 0.63841 1.30071 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.12438530D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17866 -0.00432 2.30334 -2.00000 0.50592 RFO-DIIS coefs: 0.02235 -0.00595 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00645391 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66680 -0.00006 0.00023 -0.00047 -0.00024 2.66656 R2 2.66791 -0.00036 -0.00059 0.00008 -0.00051 2.66740 R3 2.67063 -0.00013 0.00040 -0.00058 -0.00018 2.67045 R4 2.66087 0.00009 -0.00007 0.00015 0.00009 2.66096 R5 2.66582 0.00000 0.00064 -0.00044 0.00020 2.66601 R6 2.64040 0.00003 -0.00001 0.00006 0.00005 2.64045 R7 2.70275 0.00002 0.00007 0.00002 0.00009 2.70284 R8 2.64062 -0.00004 -0.00006 0.00001 -0.00005 2.64056 R9 2.66702 -0.00003 -0.00027 -0.00007 -0.00034 2.66668 R10 2.65981 0.00021 0.00005 0.00030 0.00034 2.66016 R11 2.70253 0.00002 0.00006 0.00004 0.00010 2.70263 R12 2.66502 0.00011 0.00025 0.00007 0.00032 2.66534 R13 2.65919 0.00003 -0.00026 0.00023 -0.00003 2.65916 R14 2.65548 -0.00001 -0.00040 0.00020 -0.00021 2.65527 R15 2.62962 0.00002 0.00005 0.00003 0.00009 2.62971 R16 2.66726 0.00002 0.00011 -0.00000 0.00011 2.66737 R17 2.62655 -0.00001 0.00004 -0.00006 -0.00002 2.62653 R18 2.04528 -0.00006 0.00001 -0.00010 -0.00009 2.04520 R19 2.64848 -0.00001 0.00005 -0.00003 0.00002 2.64850 R20 2.04783 -0.00000 0.00002 -0.00001 0.00000 2.04784 R21 2.62345 -0.00002 0.00002 -0.00005 -0.00003 2.62342 R22 2.04742 -0.00001 0.00001 -0.00000 0.00001 2.04742 R23 2.63858 0.00001 0.00000 0.00004 0.00004 2.63862 R24 2.04806 -0.00001 0.00002 -0.00001 0.00000 2.04806 R25 2.73406 0.00000 0.00003 0.00003 0.00006 2.73412 R26 2.66735 -0.00003 -0.00007 0.00004 -0.00003 2.66733 R27 2.63839 0.00002 0.00009 -0.00003 0.00005 2.63844 R28 2.62665 0.00002 -0.00023 0.00021 -0.00003 2.62663 R29 2.62702 -0.00002 -0.00007 0.00004 -0.00003 2.62699 R30 2.04360 -0.00007 -0.00015 0.00003 -0.00012 2.04348 R31 2.64833 -0.00002 0.00014 -0.00013 0.00001 2.64834 R32 2.04779 0.00000 0.00002 -0.00000 0.00002 2.04780 R33 2.62424 -0.00002 -0.00005 0.00004 -0.00001 2.62423 R34 2.04749 -0.00001 0.00002 -0.00002 -0.00000 2.04749 R35 2.04803 -0.00001 0.00003 -0.00002 0.00001 2.04804 R36 2.17604 -0.00011 -0.00008 0.00005 -0.00003 2.17601 R37 2.64801 -0.00000 0.00004 0.00017 0.00021 2.64822 R38 2.64828 0.00007 -0.00002 0.00024 0.00022 2.64850 R39 2.62859 -0.00003 -0.00001 0.00003 0.00003 2.62862 R40 2.66971 -0.00004 -0.00011 -0.00003 -0.00014 2.66957 R41 2.62719 -0.00001 -0.00002 0.00001 -0.00001 2.62719 R42 2.04602 0.00000 -0.00000 0.00002 0.00002 2.04603 R43 2.64942 -0.00001 0.00001 -0.00001 0.00001 2.64943 R44 2.04787 -0.00001 0.00002 -0.00002 0.00000 2.04788 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04742 -0.00000 0.00001 -0.00001 0.00001 2.04743 R47 2.63893 -0.00000 0.00003 -0.00002 0.00001 2.63894 R48 2.04814 -0.00001 0.00001 -0.00002 -0.00000 2.04813 R49 2.73588 0.00001 -0.00000 0.00005 0.00005 2.73593 R50 2.66935 0.00001 0.00011 -0.00011 0.00000 2.66935 R51 2.63900 -0.00000 -0.00005 0.00004 -0.00000 2.63900 R52 2.62871 0.00002 -0.00002 0.00008 0.00006 2.62878 R53 2.62714 0.00000 0.00003 -0.00001 0.00002 2.62716 R54 2.04607 -0.00001 0.00001 0.00001 0.00002 2.04609 R55 2.64948 -0.00001 0.00000 -0.00002 -0.00002 2.64947 R56 2.04788 -0.00001 0.00001 -0.00000 0.00000 2.04788 R57 2.62442 -0.00001 -0.00002 0.00002 -0.00000 2.62441 R58 2.04742 -0.00000 0.00001 -0.00000 0.00001 2.04743 R59 2.04814 -0.00001 0.00002 -0.00002 -0.00000 2.04814 R60 2.17603 -0.00010 -0.00007 0.00005 -0.00003 2.17600 R61 2.65556 -0.00009 -0.00030 -0.00003 -0.00033 2.65523 R62 2.65943 0.00005 0.00009 -0.00018 -0.00009 2.65934 R63 2.62634 -0.00001 -0.00042 0.00047 0.00004 2.62639 R64 2.66786 -0.00004 -0.00024 0.00018 -0.00006 2.66779 R65 2.62693 0.00003 -0.00002 0.00008 0.00006 2.62699 R66 2.04257 -0.00002 -0.00039 0.00040 0.00002 2.04259 R67 2.64818 -0.00002 0.00013 -0.00010 0.00002 2.64821 R68 2.04781 0.00000 0.00003 -0.00001 0.00001 2.04783 R69 2.62411 -0.00000 -0.00008 0.00009 0.00001 2.62412 R70 2.04748 -0.00001 0.00002 -0.00002 -0.00000 2.04747 R71 2.63836 -0.00000 0.00007 -0.00007 0.00000 2.63836 R72 2.04809 -0.00001 0.00003 -0.00003 -0.00000 2.04808 R73 2.73364 0.00006 -0.00019 0.00036 0.00017 2.73381 R74 2.66677 0.00001 0.00015 -0.00003 0.00011 2.66688 R75 2.63852 0.00002 0.00006 0.00000 0.00006 2.63858 R76 2.62949 0.00003 0.00006 0.00004 0.00010 2.62959 R77 2.62676 -0.00001 -0.00003 -0.00000 -0.00003 2.62672 R78 2.04546 -0.00005 -0.00021 0.00011 -0.00009 2.04536 R79 2.64835 -0.00000 0.00006 -0.00001 0.00005 2.64840 R80 2.04781 -0.00000 0.00002 -0.00001 0.00001 2.04782 R81 2.62352 -0.00002 -0.00010 0.00007 -0.00003 2.62348 R82 2.04741 -0.00000 0.00001 0.00000 0.00001 2.04742 R83 2.04808 -0.00001 0.00002 -0.00003 -0.00001 2.04807 R84 2.65808 -0.00017 -0.00051 0.00000 -0.00050 2.65758 R85 2.65680 -0.00009 0.00029 -0.00052 -0.00023 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0.00001 0.00148 -0.00115 0.00033 3.11908 D256 -0.03746 0.00002 0.00192 -0.00016 0.00176 -0.03569 D257 0.00392 0.00000 -0.00082 0.00165 0.00083 0.00476 D258 3.11265 0.00002 0.00024 0.00130 0.00155 3.11420 D259 -3.12539 -0.00001 -0.00119 0.00081 -0.00038 -3.12577 D260 -0.01666 0.00000 -0.00013 0.00047 0.00034 -0.01632 D261 -3.12235 -0.00002 -0.00024 -0.00128 -0.00152 -3.12387 D262 0.01488 -0.00001 -0.00026 -0.00099 -0.00124 0.01364 D263 0.00316 -0.00000 0.00024 -0.00018 0.00006 0.00322 D264 3.14039 0.00001 0.00023 0.00011 0.00034 3.14073 D265 3.11958 0.00001 0.00126 -0.00084 0.00042 3.12000 D266 -0.01453 0.00001 0.00157 -0.00173 -0.00016 -0.01469 D267 0.01838 -0.00000 -0.00004 -0.00043 -0.00047 0.01791 D268 -3.11572 -0.00001 0.00027 -0.00132 -0.00105 -3.11678 D269 -0.00718 0.00000 0.00009 0.00013 0.00022 -0.00696 D270 3.13772 -0.00000 0.00020 -0.00024 -0.00004 3.13768 D271 3.12701 0.00001 -0.00021 0.00100 0.00079 3.12780 D272 -0.01128 0.00000 -0.00011 0.00064 0.00053 -0.01075 D273 -0.00589 -0.00000 0.00003 0.00015 0.00018 -0.00572 D274 -3.14119 -0.00001 -0.00022 -0.00011 -0.00033 -3.14152 D275 3.13238 0.00000 -0.00008 0.00052 0.00044 3.13281 D276 -0.00292 -0.00000 -0.00032 0.00026 -0.00007 -0.00299 D277 0.00782 -0.00000 -0.00020 -0.00012 -0.00031 0.00751 D278 -3.12940 -0.00001 -0.00018 -0.00041 -0.00059 -3.12999 D279 -3.14008 0.00001 0.00005 0.00015 0.00019 -3.13989 D280 0.00588 -0.00000 0.00006 -0.00015 -0.00008 0.00580 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.034586 0.001800 NO RMS Displacement 0.006455 0.001200 NO Predicted change in Energy=-3.465704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663752 -0.005868 -0.002778 2 6 0 -0.041212 1.199387 -0.206590 3 6 0 -1.449089 1.189988 -0.230967 4 6 0 -2.170550 0.015315 -0.002962 5 6 0 -1.467415 -1.168248 0.236411 6 6 0 -0.060179 -1.197719 0.215907 7 7 0 0.591893 -2.423985 0.461675 8 6 0 0.532562 -3.569364 -0.353618 9 6 0 -0.062406 -3.740870 -1.599855 10 6 0 0.047636 -4.988718 -2.202008 11 6 0 0.738708 -6.039364 -1.583275 12 6 0 1.332979 -5.860143 -0.341515 13 6 0 1.229460 -4.617064 0.285933 14 6 0 1.702185 -4.103767 1.553367 15 6 0 1.282192 -2.758923 1.638806 16 6 0 1.509200 -1.990669 2.774683 17 6 0 2.204526 -2.580424 3.824071 18 6 0 2.653580 -3.905748 3.747237 19 6 0 2.400868 -4.674714 2.618848 20 1 0 2.731252 -5.705688 2.568791 21 1 0 3.193709 -4.335765 4.582272 22 1 0 2.398865 -2.001468 4.719247 23 1 0 1.157428 -0.970548 2.845072 24 1 0 1.867826 -6.672529 0.136570 25 1 0 0.807900 -6.999325 -2.080819 26 1 0 -0.411130 -5.148254 -3.170728 27 1 0 -0.593841 -2.936352 -2.091420 28 6 0 -2.202039 -2.347081 0.577098 29 7 0 -2.802066 -3.284058 0.873713 30 7 0 -3.581631 0.023363 -0.014222 31 6 0 -4.407912 0.439594 1.038330 32 6 0 -4.057264 0.914164 2.297984 33 6 0 -5.089310 1.253273 3.165553 34 6 0 -6.433058 1.118766 2.788863 35 6 0 -6.773302 0.637558 1.531349 36 6 0 -5.755246 0.291068 0.640489 37 6 0 -5.744268 -0.235506 -0.708103 38 6 0 -4.390710 -0.390493 -1.081176 39 6 0 -4.019095 -0.867934 -2.333804 40 6 0 -5.036595 -1.202959 -3.219916 41 6 0 -6.386384 -1.061617 -2.868061 42 6 0 -6.747419 -0.577816 -1.617342 43 1 0 -7.791970 -0.465958 -1.350725 44 1 0 -7.154679 -1.331618 -3.582689 45 1 0 -4.777922 -1.579259 -4.202706 46 1 0 -2.978615 -0.975425 -2.613409 47 1 0 -7.813269 0.530638 1.245490 48 1 0 -7.213087 1.391810 3.489487 49 1 0 -4.846959 1.627544 4.153263 50 1 0 -3.021695 1.016488 2.596976 51 6 0 -2.164834 2.382238 -0.565557 52 7 0 -2.749621 3.330037 -0.858190 53 7 0 0.625269 2.424240 -0.420783 54 6 0 1.329134 2.791924 -1.579941 55 6 0 1.563785 2.060225 -2.738030 56 6 0 2.274232 2.678951 -3.760253 57 6 0 2.731480 3.997739 -3.635497 58 6 0 2.472091 4.730806 -2.485013 59 6 0 1.758134 4.130245 -1.446333 60 6 0 1.277335 4.605719 -0.167420 61 6 0 0.567032 3.543070 0.430810 62 6 0 -0.038144 3.677636 1.676592 63 6 0 0.075869 4.904014 2.320878 64 6 0 0.780171 5.969197 1.743406 65 6 0 1.384200 5.826628 0.501566 66 1 0 1.929136 6.650322 0.055269 67 1 0 0.851629 6.911728 2.272922 68 1 0 -0.390602 5.035026 3.290183 69 1 0 -0.581217 2.862057 2.136380 70 1 0 2.809159 5.757119 -2.397340 71 1 0 3.283143 4.451145 -4.450365 72 1 0 2.473727 2.128049 -4.671865 73 1 0 1.206891 1.045655 -2.845744 74 7 0 2.076587 -0.023045 -0.026529 75 6 0 2.870948 -0.655482 -0.999554 76 6 0 2.487759 -1.349012 -2.142861 77 6 0 3.490381 -1.857641 -2.959918 78 6 0 4.845472 -1.673418 -2.653332 79 6 0 5.222184 -0.964648 -1.520807 80 6 0 4.230951 -0.446241 -0.684978 81 6 0 4.270579 0.343288 0.525499 82 6 0 2.933128 0.590888 0.903894 83 6 0 2.625023 1.304473 2.057091 84 6 0 3.679296 1.789721 2.821638 85 6 0 5.012601 1.563983 2.453412 86 6 0 5.314870 0.838022 1.309500 87 1 0 6.345486 0.653513 1.029286 88 1 0 5.811797 1.955829 3.071281 89 1 0 3.461280 2.351630 3.722302 90 1 0 1.601680 1.475488 2.360267 91 1 0 6.269795 -0.810024 -1.289781 92 1 0 5.603025 -2.082783 -3.311016 93 1 0 3.214259 -2.405287 -3.853379 94 1 0 1.446770 -1.488189 -2.399233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531794 0.0437407 0.0332408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0531044026 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0350024652 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000150 -0.000151 -0.001005 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161362668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1936 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 7.66D-15 for 5975 5939. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49741948 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037931 -0.000039653 -0.000035943 2 6 -0.000020583 -0.000027661 0.000052514 3 6 -0.000017582 0.000027338 -0.000036381 4 6 0.000019668 -0.000001997 -0.000039617 5 6 -0.000018197 0.000007057 0.000026263 6 6 -0.000020504 0.000071627 0.000067058 7 7 -0.000018724 -0.000019980 0.000022422 8 6 0.000035288 -0.000006482 -0.000005100 9 6 -0.000018683 -0.000004908 0.000013729 10 6 0.000010820 0.000001705 -0.000008466 11 6 -0.000002073 -0.000001923 0.000007818 12 6 -0.000003608 -0.000004628 -0.000000092 13 6 0.000010688 0.000018562 0.000005202 14 6 -0.000003431 -0.000002884 0.000006027 15 6 0.000039676 -0.000004011 0.000020116 16 6 -0.000015145 0.000011499 -0.000015508 17 6 -0.000007955 0.000021063 0.000010377 18 6 -0.000005730 -0.000009202 0.000017834 19 6 0.000007117 -0.000000486 -0.000005387 20 1 -0.000003835 0.000007322 0.000006430 21 1 0.000008235 -0.000003211 0.000006863 22 1 -0.000000262 -0.000010809 0.000004370 23 1 0.000003554 -0.000014365 -0.000017833 24 1 0.000002679 0.000006709 0.000008768 25 1 0.000000365 0.000007877 0.000004260 26 1 -0.000003276 0.000007015 0.000001276 27 1 -0.000003528 -0.000008141 -0.000014846 28 6 0.000024381 -0.000064442 -0.000034890 29 7 -0.000039546 0.000056444 0.000021376 30 7 0.000013044 -0.000067399 0.000044357 31 6 -0.000010754 0.000073187 0.000012731 32 6 0.000002458 -0.000022061 0.000011088 33 6 -0.000000487 -0.000003811 -0.000004436 34 6 -0.000002428 -0.000003145 -0.000000707 35 6 -0.000000148 0.000005423 0.000002585 36 6 -0.000003233 -0.000020458 -0.000018068 37 6 -0.000004111 0.000014796 0.000016243 38 6 0.000012631 -0.000003307 -0.000016548 39 6 0.000008180 0.000024079 -0.000003654 40 6 0.000004066 0.000010912 0.000005589 41 6 -0.000003367 -0.000003414 -0.000000162 42 6 0.000001883 -0.000006600 -0.000010082 43 1 -0.000005613 0.000003432 0.000000320 44 1 -0.000003681 0.000006368 -0.000003711 45 1 0.000002002 0.000003818 -0.000006592 46 1 0.000010910 0.000006264 -0.000007765 47 1 -0.000005910 -0.000000861 -0.000003959 48 1 -0.000005146 -0.000001947 0.000002879 49 1 0.000000375 -0.000007181 0.000003683 50 1 0.000005179 -0.000009300 0.000003400 51 6 0.000031979 0.000047634 0.000034880 52 7 -0.000035447 -0.000047442 -0.000035710 53 7 0.000096209 0.000017371 -0.000048554 54 6 -0.000018522 -0.000029477 -0.000038825 55 6 0.000014299 0.000025382 0.000014043 56 6 -0.000010172 -0.000002454 0.000004243 57 6 0.000014181 0.000004245 -0.000008315 58 6 0.000005172 0.000005781 -0.000001117 59 6 -0.000023860 -0.000013270 0.000011823 60 6 0.000021304 0.000000620 -0.000007086 61 6 -0.000009314 0.000019350 0.000002776 62 6 -0.000007606 0.000021300 -0.000006141 63 6 -0.000001331 0.000000609 0.000002905 64 6 0.000001602 -0.000001150 -0.000003614 65 6 -0.000001255 0.000004068 -0.000003162 66 1 0.000001798 -0.000006029 -0.000009549 67 1 -0.000002203 -0.000008878 -0.000005459 68 1 -0.000004160 -0.000001999 -0.000000719 69 1 -0.000014148 0.000017081 0.000004589 70 1 -0.000000773 -0.000007745 -0.000003946 71 1 -0.000000524 -0.000002549 -0.000009376 72 1 -0.000004894 0.000009706 -0.000007119 73 1 -0.000003282 0.000049274 -0.000039670 74 7 0.000034786 -0.000048683 0.000084184 75 6 -0.000015742 -0.000010984 -0.000063764 76 6 -0.000004385 -0.000026457 -0.000007012 77 6 -0.000000474 -0.000010188 -0.000007176 78 6 0.000011463 0.000015891 0.000005350 79 6 0.000001285 0.000003507 0.000016411 80 6 -0.000026673 0.000012263 -0.000015429 81 6 0.000001920 0.000002072 0.000026156 82 6 0.000012429 -0.000008579 -0.000021296 83 6 -0.000015946 -0.000005521 0.000012088 84 6 0.000001788 -0.000001861 0.000003860 85 6 -0.000003739 -0.000006972 0.000005163 86 6 -0.000001055 0.000001783 -0.000005751 87 1 0.000005420 0.000003405 -0.000005344 88 1 0.000003878 -0.000005639 0.000003715 89 1 -0.000004839 -0.000005175 0.000000027 90 1 -0.000048462 -0.000047832 -0.000013341 91 1 0.000010370 -0.000008753 0.000008408 92 1 0.000007490 -0.000003206 -0.000000512 93 1 -0.000011368 0.000006637 0.000006293 94 1 -0.000020792 0.000024632 0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096209 RMS 0.000020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148579 RMS 0.000021165 Search for a local minimum. Step number 84 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 DE= -1.10D-06 DEPred=-3.47D-06 R= 3.17D-01 Trust test= 3.17D-01 RLast= 1.84D-02 DXMaxT set to 1.19D-01 ITU= 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 ITU= 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00000 0.00027 0.00283 0.00435 0.00689 Eigenvalues --- 0.00820 0.00944 0.01076 0.01179 0.01334 Eigenvalues --- 0.01416 0.01455 0.01599 0.01664 0.01685 Eigenvalues --- 0.01713 0.01758 0.01769 0.01793 0.01837 Eigenvalues --- 0.01854 0.01881 0.01887 0.01902 0.01916 Eigenvalues --- 0.01924 0.01931 0.01941 0.01955 0.01965 Eigenvalues --- 0.01983 0.02005 0.02018 0.02033 0.02062 Eigenvalues --- 0.02075 0.02088 0.02108 0.02111 0.02118 Eigenvalues --- 0.02121 0.02125 0.02128 0.02130 0.02135 Eigenvalues --- 0.02143 0.02150 0.02151 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02157 0.02158 0.02160 Eigenvalues --- 0.02161 0.02162 0.02162 0.02164 0.02166 Eigenvalues --- 0.02171 0.02178 0.02182 0.02189 0.02191 Eigenvalues --- 0.02194 0.02194 0.02196 0.02197 0.02198 Eigenvalues --- 0.02200 0.02205 0.02207 0.02210 0.02212 Eigenvalues --- 0.02215 0.02224 0.02230 0.02250 0.02288 Eigenvalues --- 0.02321 0.02361 0.02448 0.02504 0.02877 Eigenvalues --- 0.02981 0.03589 0.04904 0.05088 0.05317 Eigenvalues --- 0.05744 0.06050 0.06625 0.12100 0.14032 Eigenvalues --- 0.14594 0.14922 0.15277 0.15584 0.15725 Eigenvalues --- 0.15861 0.15911 0.15966 0.15981 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16006 Eigenvalues --- 0.16013 0.16020 0.16021 0.16047 0.16095 Eigenvalues --- 0.16486 0.18208 0.19117 0.20704 0.21550 Eigenvalues --- 0.21705 0.21843 0.21972 0.21979 0.21990 Eigenvalues --- 0.22000 0.22033 0.22134 0.22251 0.22524 Eigenvalues --- 0.22563 0.22595 0.22630 0.22674 0.22772 Eigenvalues --- 0.23008 0.23137 0.23521 0.23871 0.24109 Eigenvalues --- 0.24320 0.24393 0.24448 0.24512 0.24550 Eigenvalues --- 0.24640 0.24785 0.24882 0.24921 0.24955 Eigenvalues --- 0.25037 0.25286 0.25323 0.25735 0.26060 Eigenvalues --- 0.26396 0.26918 0.28858 0.31424 0.33070 Eigenvalues --- 0.34783 0.35443 0.35491 0.35539 0.35564 Eigenvalues --- 0.35570 0.35571 0.35572 0.35580 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35583 0.35587 Eigenvalues --- 0.35588 0.35591 0.35598 0.35602 0.35603 Eigenvalues --- 0.35604 0.35607 0.35610 0.35610 0.35610 Eigenvalues --- 0.35639 0.35673 0.35700 0.35719 0.35777 Eigenvalues --- 0.35832 0.35901 0.36028 0.36237 0.36368 Eigenvalues --- 0.36500 0.36687 0.37132 0.37643 0.37912 Eigenvalues --- 0.38454 0.39054 0.39399 0.40090 0.40720 Eigenvalues --- 0.40859 0.40902 0.41104 0.41383 0.41540 Eigenvalues --- 0.41925 0.42057 0.42477 0.42584 0.42681 Eigenvalues --- 0.42788 0.42828 0.42885 0.42920 0.42980 Eigenvalues --- 0.43050 0.43352 0.43644 0.43750 0.43868 Eigenvalues --- 0.43956 0.44126 0.44258 0.44566 0.44601 Eigenvalues --- 0.44634 0.44657 0.44769 0.45053 0.45065 Eigenvalues --- 0.45438 0.45551 0.46049 0.46074 0.46184 Eigenvalues --- 0.46265 0.46290 0.46347 0.46400 0.46490 Eigenvalues --- 0.46666 0.46891 0.46956 0.46990 0.47008 Eigenvalues --- 0.47028 0.47105 0.47123 0.47219 0.47349 Eigenvalues --- 0.47406 0.47433 0.47450 0.47587 0.47846 Eigenvalues --- 0.48837 0.49041 0.53007 0.65339 1.27177 Eigenvalues --- 1.34639 Eigenvalue 1 is 3.27D-06 Eigenvector: D39 D20 D19 D46 D41 1 0.27339 -0.27221 -0.25926 0.25002 -0.24238 D45 D18 D17 D42 D37 1 0.21056 -0.19978 -0.18683 -0.18337 0.15619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.79232404D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.99286 0.74100 -0.12608 -0.64798 -1.95979 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00363408 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66656 0.00008 -0.00007 -0.00007 -0.00015 2.66641 R2 2.66740 -0.00009 0.00082 -0.00054 0.00028 2.66767 R3 2.67045 0.00006 -0.00088 0.00119 0.00031 2.67076 R4 2.66096 0.00002 0.00021 -0.00007 0.00014 2.66110 R5 2.66601 0.00004 -0.00138 0.00168 0.00030 2.66631 R6 2.64045 0.00003 0.00073 -0.00092 -0.00019 2.64026 R7 2.70284 -0.00000 -0.00004 0.00014 0.00010 2.70294 R8 2.64056 -0.00001 -0.00007 -0.00031 -0.00038 2.64018 R9 2.66668 0.00002 -0.00017 0.00066 0.00049 2.66717 R10 2.66016 -0.00004 0.00082 -0.00044 0.00039 2.66054 R11 2.70263 0.00000 0.00011 0.00001 0.00012 2.70275 R12 2.66534 -0.00002 -0.00024 0.00063 0.00038 2.66572 R13 2.65916 -0.00001 0.00101 -0.00086 0.00015 2.65931 R14 2.65527 -0.00002 0.00036 -0.00056 -0.00020 2.65507 R15 2.62971 -0.00002 0.00026 -0.00027 -0.00000 2.62971 R16 2.66737 -0.00000 0.00023 0.00007 0.00030 2.66768 R17 2.62653 -0.00001 -0.00015 0.00010 -0.00004 2.62649 R18 2.04520 -0.00002 -0.00016 -0.00013 -0.00029 2.04491 R19 2.64850 -0.00000 0.00004 -0.00010 -0.00006 2.64843 R20 2.04784 -0.00001 0.00005 -0.00007 -0.00002 2.04782 R21 2.62342 -0.00001 -0.00020 0.00010 -0.00010 2.62331 R22 2.04742 -0.00001 0.00008 -0.00010 -0.00002 2.04740 R23 2.63862 -0.00001 0.00005 -0.00014 -0.00009 2.63853 R24 2.04806 -0.00001 0.00011 -0.00011 -0.00000 2.04806 R25 2.73412 -0.00001 -0.00012 -0.00004 -0.00016 2.73396 R26 2.66733 -0.00002 -0.00021 0.00004 -0.00017 2.66716 R27 2.63844 -0.00000 -0.00010 0.00011 0.00002 2.63846 R28 2.62663 0.00003 -0.00028 -0.00038 -0.00067 2.62596 R29 2.62699 -0.00002 0.00009 -0.00007 0.00002 2.62701 R30 2.04348 -0.00001 -0.00027 -0.00056 -0.00083 2.04265 R31 2.64834 -0.00000 -0.00011 -0.00003 -0.00014 2.64820 R32 2.04780 -0.00000 0.00006 -0.00007 -0.00001 2.04779 R33 2.62423 -0.00001 0.00018 -0.00016 0.00002 2.62425 R34 2.04749 -0.00001 0.00007 -0.00008 -0.00001 2.04748 R35 2.04804 -0.00001 0.00007 -0.00009 -0.00003 2.04801 R36 2.17601 -0.00007 0.00051 -0.00054 -0.00002 2.17599 R37 2.64822 -0.00002 0.00096 -0.00122 -0.00026 2.64795 R38 2.64850 -0.00001 0.00081 -0.00120 -0.00038 2.64812 R39 2.62862 -0.00003 0.00013 -0.00007 0.00006 2.62868 R40 2.66957 -0.00001 0.00001 0.00018 0.00019 2.66976 R41 2.62719 -0.00001 0.00012 -0.00007 0.00004 2.62723 R42 2.04603 -0.00001 0.00002 -0.00002 -0.00000 2.04603 R43 2.64943 -0.00001 -0.00001 -0.00003 -0.00004 2.64938 R44 2.04788 -0.00001 0.00007 -0.00009 -0.00002 2.04786 R45 2.62439 -0.00001 0.00002 -0.00005 -0.00002 2.62436 R46 2.04743 -0.00001 0.00009 -0.00010 -0.00001 2.04742 R47 2.63894 -0.00001 -0.00009 0.00010 0.00002 2.63896 R48 2.04813 -0.00001 0.00005 -0.00006 -0.00001 2.04812 R49 2.73593 -0.00001 -0.00001 0.00006 0.00004 2.73597 R50 2.66935 -0.00001 -0.00026 0.00044 0.00018 2.66953 R51 2.63900 -0.00001 0.00013 -0.00008 0.00005 2.63905 R52 2.62878 -0.00002 0.00028 -0.00022 0.00006 2.62883 R53 2.62716 -0.00001 0.00004 -0.00001 0.00002 2.62718 R54 2.04609 -0.00001 -0.00003 -0.00000 -0.00003 2.04606 R55 2.64947 -0.00001 -0.00002 -0.00004 -0.00006 2.64941 R56 2.04788 -0.00001 0.00011 -0.00012 -0.00001 2.04788 R57 2.62441 -0.00000 0.00009 -0.00008 0.00001 2.62442 R58 2.04743 -0.00001 0.00009 -0.00010 -0.00001 2.04742 R59 2.04814 -0.00001 0.00005 -0.00006 -0.00001 2.04813 R60 2.17600 -0.00007 0.00050 -0.00052 -0.00002 2.17598 R61 2.65523 -0.00002 0.00104 -0.00132 -0.00028 2.65495 R62 2.65934 0.00006 -0.00048 0.00043 -0.00006 2.65928 R63 2.62639 -0.00005 0.00209 -0.00216 -0.00007 2.62632 R64 2.66779 -0.00002 0.00103 -0.00104 -0.00001 2.66779 R65 2.62699 -0.00000 0.00023 -0.00014 0.00009 2.62708 R66 2.04259 -0.00005 0.00110 -0.00141 -0.00031 2.04228 R67 2.64821 -0.00002 -0.00045 0.00021 -0.00024 2.64797 R68 2.04783 -0.00001 0.00003 -0.00006 -0.00003 2.04780 R69 2.62412 -0.00001 0.00015 -0.00008 0.00007 2.62419 R70 2.04747 -0.00001 0.00007 -0.00008 -0.00001 2.04746 R71 2.63836 -0.00001 -0.00011 0.00009 -0.00002 2.63834 R72 2.04808 -0.00001 0.00004 -0.00009 -0.00005 2.04803 R73 2.73381 -0.00002 0.00094 -0.00077 0.00016 2.73398 R74 2.66688 0.00001 -0.00025 0.00071 0.00047 2.66735 R75 2.63858 -0.00000 0.00000 -0.00004 -0.00004 2.63853 R76 2.62959 -0.00000 0.00013 -0.00006 0.00007 2.62966 R77 2.62672 -0.00001 0.00013 -0.00009 0.00004 2.62676 R78 2.04536 -0.00002 0.00068 -0.00086 -0.00018 2.04518 R79 2.64840 -0.00002 -0.00001 -0.00012 -0.00013 2.64827 R80 2.04782 -0.00000 0.00005 -0.00006 -0.00001 2.04781 R81 2.62348 -0.00002 0.00024 -0.00028 -0.00004 2.62345 R82 2.04742 -0.00001 0.00008 -0.00010 -0.00001 2.04741 R83 2.04807 -0.00001 0.00007 -0.00009 -0.00002 2.04805 R84 2.65758 0.00001 0.00112 -0.00082 0.00030 2.65788 R85 2.65657 0.00004 -0.00029 0.00031 0.00001 2.65658 R86 2.62867 0.00000 0.00102 -0.00074 0.00028 2.62895 R87 2.66736 0.00000 -0.00014 0.00037 0.00023 2.66759 R88 2.62634 -0.00001 0.00007 -0.00001 0.00007 2.62640 R89 2.04296 -0.00002 0.00000 -0.00017 -0.00017 2.04280 R90 2.64845 -0.00003 -0.00011 -0.00015 -0.00026 2.64820 R91 2.04792 -0.00000 0.00001 -0.00002 -0.00000 2.04792 R92 2.62317 -0.00002 -0.00013 0.00003 -0.00011 2.62306 R93 2.04755 -0.00000 0.00009 -0.00010 -0.00001 2.04754 R94 2.63879 0.00001 -0.00018 0.00016 -0.00002 2.63877 R95 2.04821 -0.00001 0.00013 -0.00016 -0.00003 2.04819 R96 2.73206 -0.00004 0.00045 -0.00039 0.00007 2.73213 R97 2.66797 0.00002 -0.00008 -0.00000 -0.00008 2.66789 R98 2.63883 0.00000 0.00001 0.00012 0.00012 2.63896 R99 2.62801 -0.00003 -0.00044 0.00036 -0.00009 2.62792 R100 2.62630 -0.00001 0.00028 -0.00024 0.00004 2.62634 R101 2.04265 -0.00005 0.00013 -0.00029 -0.00016 2.04248 R102 2.64848 -0.00002 0.00017 -0.00023 -0.00006 2.64843 R103 2.04795 -0.00000 0.00005 -0.00005 0.00000 2.04796 R104 2.62320 -0.00003 0.00042 -0.00041 0.00002 2.62321 R105 2.04756 -0.00001 0.00005 -0.00007 -0.00002 2.04753 R106 2.04818 -0.00001 0.00006 -0.00009 -0.00003 2.04815 A1 2.07986 -0.00003 0.00001 -0.00014 -0.00013 2.07973 A2 2.10301 0.00015 0.00153 -0.00096 0.00057 2.10357 A3 2.10030 -0.00012 -0.00155 0.00111 -0.00044 2.09986 A4 2.09013 -0.00003 -0.00007 -0.00005 -0.00014 2.08999 A5 2.12642 0.00009 -0.00037 0.00151 0.00112 2.12754 A6 2.06633 -0.00007 0.00050 -0.00135 -0.00088 2.06545 A7 2.11652 0.00002 0.00019 0.00023 0.00043 2.11695 A8 2.09304 -0.00001 0.00020 -0.00065 -0.00045 2.09258 A9 2.07210 -0.00000 -0.00047 0.00054 0.00007 2.07217 A10 2.07170 -0.00003 -0.00006 -0.00025 -0.00030 2.07140 A11 2.10623 0.00001 0.00052 -0.00039 0.00013 2.10636 A12 2.10525 0.00001 -0.00047 0.00064 0.00017 2.10542 A13 2.11563 0.00000 -0.00013 0.00033 0.00019 2.11581 A14 2.07202 0.00003 -0.00130 0.00100 -0.00031 2.07170 A15 2.09406 -0.00003 0.00127 -0.00111 0.00015 2.09421 A16 2.09126 0.00006 -0.00005 0.00000 -0.00005 2.09121 A17 2.12234 -0.00007 -0.00161 0.00254 0.00093 2.12327 A18 2.06898 0.00001 0.00155 -0.00237 -0.00082 2.06816 A19 2.19842 0.00011 0.00108 0.00022 0.00130 2.19972 A20 2.18995 -0.00012 -0.00103 0.00049 -0.00053 2.18942 A21 1.88817 0.00001 -0.00047 -0.00005 -0.00052 1.88765 A22 2.26168 0.00003 0.00049 -0.00017 0.00032 2.26199 A23 1.89740 -0.00002 0.00008 0.00007 0.00015 1.89755 A24 2.12396 -0.00001 -0.00057 0.00011 -0.00046 2.12350 A25 2.05419 0.00000 0.00037 -0.00010 0.00026 2.05444 A26 2.12361 -0.00001 -0.00027 0.00022 -0.00007 2.12354 A27 2.10539 0.00001 -0.00005 -0.00012 -0.00019 2.10520 A28 2.11859 0.00000 -0.00004 0.00007 0.00003 2.11862 A29 2.07823 -0.00000 0.00009 -0.00007 0.00002 2.07825 A30 2.08636 0.00000 -0.00004 0.00000 -0.00005 2.08631 A31 2.10503 -0.00000 -0.00006 -0.00002 -0.00008 2.10495 A32 2.08628 0.00000 0.00005 0.00006 0.00010 2.08639 A33 2.09187 0.00000 0.00001 -0.00003 -0.00002 2.09185 A34 2.07732 -0.00000 0.00007 -0.00005 0.00002 2.07734 A35 2.10489 0.00000 -0.00009 -0.00006 -0.00014 2.10474 A36 2.10097 -0.00000 0.00001 0.00010 0.00012 2.10109 A37 2.08725 0.00001 0.00023 0.00000 0.00023 2.08748 A38 1.87015 0.00001 -0.00007 0.00003 -0.00003 1.87011 A39 2.32576 -0.00002 -0.00016 -0.00004 -0.00020 2.32556 A40 1.86902 -0.00001 0.00026 -0.00051 -0.00025 1.86877 A41 2.32805 0.00001 -0.00018 0.00031 0.00013 2.32818 A42 2.08556 -0.00000 -0.00004 0.00014 0.00010 2.08566 A43 1.89926 0.00000 0.00025 0.00035 0.00060 1.89986 A44 2.25635 0.00000 -0.00031 -0.00008 -0.00039 2.25596 A45 2.12644 -0.00000 0.00001 -0.00019 -0.00018 2.12627 A46 2.05341 0.00000 0.00019 0.00019 0.00038 2.05379 A47 2.11938 0.00001 -0.00084 -0.00034 -0.00117 2.11821 A48 2.11039 -0.00002 0.00064 0.00015 0.00079 2.11118 A49 2.11774 -0.00001 -0.00021 0.00001 -0.00019 2.11755 A50 2.07902 0.00001 -0.00001 0.00014 0.00014 2.07916 A51 2.08641 -0.00000 0.00021 -0.00015 0.00006 2.08647 A52 2.10587 0.00001 -0.00000 -0.00005 -0.00006 2.10581 A53 2.08611 -0.00000 0.00001 -0.00005 -0.00004 2.08607 A54 2.09115 -0.00000 -0.00002 0.00011 0.00010 2.09125 A55 2.07683 0.00000 0.00003 -0.00007 -0.00004 2.07679 A56 2.10169 -0.00000 -0.00012 0.00015 0.00003 2.10172 A57 2.10460 -0.00000 0.00009 -0.00008 0.00001 2.10462 A58 2.19604 -0.00004 0.00170 -0.00199 -0.00029 2.19574 A59 2.19155 0.00005 -0.00110 0.00118 0.00008 2.19163 A60 1.89559 -0.00001 -0.00060 0.00081 0.00021 1.89580 A61 2.25604 -0.00001 0.00030 -0.00028 0.00002 2.25606 A62 1.89610 0.00001 0.00004 -0.00010 -0.00005 1.89605 A63 2.13096 0.00000 -0.00036 0.00040 0.00005 2.13100 A64 2.05014 0.00000 0.00019 -0.00027 -0.00008 2.05006 A65 2.12166 -0.00001 -0.00020 0.00040 0.00020 2.12186 A66 2.11139 0.00000 0.00001 -0.00013 -0.00012 2.11127 A67 2.11815 -0.00000 -0.00003 0.00008 0.00005 2.11820 A68 2.07944 0.00000 0.00010 -0.00008 0.00003 2.07947 A69 2.08559 0.00000 -0.00008 -0.00000 -0.00008 2.08551 A70 2.10754 -0.00000 -0.00008 0.00012 0.00004 2.10759 A71 2.08530 0.00000 -0.00002 0.00001 -0.00001 2.08530 A72 2.09034 -0.00000 0.00010 -0.00014 -0.00004 2.09030 A73 2.07717 -0.00000 0.00001 0.00000 0.00002 2.07719 A74 2.10376 0.00000 0.00009 -0.00016 -0.00007 2.10369 A75 2.10225 0.00000 -0.00011 0.00016 0.00006 2.10231 A76 2.08238 0.00000 0.00025 -0.00032 -0.00007 2.08231 A77 1.86851 -0.00000 0.00022 -0.00028 -0.00007 1.86844 A78 2.33228 0.00000 -0.00048 0.00063 0.00014 2.33242 A79 1.86835 -0.00001 0.00002 -0.00009 -0.00008 1.86828 A80 2.33253 0.00000 -0.00018 0.00037 0.00019 2.33272 A81 2.08229 0.00000 0.00016 -0.00026 -0.00011 2.08218 A82 1.89622 0.00001 0.00033 -0.00034 -0.00001 1.89621 A83 2.25575 -0.00001 0.00008 -0.00006 0.00002 2.25577 A84 2.13112 -0.00000 -0.00042 0.00043 0.00001 2.13113 A85 2.05007 0.00001 0.00042 -0.00040 0.00002 2.05009 A86 2.12154 -0.00001 -0.00031 0.00047 0.00016 2.12170 A87 2.11158 0.00000 -0.00011 -0.00006 -0.00017 2.11140 A88 2.11808 -0.00000 -0.00018 0.00017 -0.00001 2.11807 A89 2.07947 0.00000 0.00013 -0.00010 0.00003 2.07950 A90 2.08564 0.00000 0.00005 -0.00007 -0.00002 2.08562 A91 2.10762 -0.00000 -0.00012 0.00015 0.00003 2.10765 A92 2.08523 0.00000 -0.00006 0.00003 -0.00002 2.08520 A93 2.09034 0.00000 0.00018 -0.00018 -0.00000 2.09034 A94 2.07717 -0.00000 0.00014 -0.00007 0.00007 2.07724 A95 2.10231 0.00000 -0.00009 0.00013 0.00004 2.10235 A96 2.10370 0.00000 -0.00005 -0.00006 -0.00011 2.10360 A97 2.20073 -0.00007 0.00485 -0.00648 -0.00163 2.19911 A98 2.18809 0.00011 -0.00607 0.00782 0.00175 2.18984 A99 1.88800 -0.00004 0.00113 -0.00129 -0.00017 1.88783 A100 2.25781 -0.00002 0.00129 -0.00198 -0.00069 2.25712 A101 1.89887 0.00004 -0.00130 0.00180 0.00050 1.89937 A102 2.12545 -0.00002 0.00017 -0.00000 0.00016 2.12561 A103 2.05408 0.00003 -0.00022 0.00051 0.00028 2.05436 A104 2.11935 -0.00005 0.00110 -0.00300 -0.00191 2.11744 A105 2.10975 0.00002 -0.00087 0.00250 0.00163 2.11138 A106 2.11781 -0.00001 -0.00033 -0.00022 -0.00056 2.11726 A107 2.07877 0.00001 0.00053 0.00009 0.00062 2.07938 A108 2.08660 0.00000 -0.00019 0.00013 -0.00006 2.08654 A109 2.10552 -0.00000 0.00079 -0.00039 0.00040 2.10592 A110 2.08632 -0.00000 -0.00035 0.00007 -0.00028 2.08604 A111 2.09128 0.00000 -0.00043 0.00031 -0.00012 2.09116 A112 2.07694 -0.00000 0.00038 -0.00031 0.00007 2.07701 A113 2.10463 -0.00000 -0.00029 0.00004 -0.00025 2.10438 A114 2.10156 0.00000 -0.00009 0.00027 0.00018 2.10174 A115 2.08607 0.00001 -0.00071 0.00035 -0.00036 2.08570 A116 1.86947 -0.00001 0.00030 -0.00065 -0.00035 1.86911 A117 2.32713 -0.00000 0.00047 0.00021 0.00068 2.32781 A118 1.86977 0.00001 0.00011 -0.00008 0.00003 1.86980 A119 2.32611 -0.00003 0.00089 -0.00074 0.00015 2.32626 A120 2.08729 0.00002 -0.00099 0.00081 -0.00018 2.08711 A121 1.89790 -0.00000 -0.00019 0.00018 -0.00001 1.89789 A122 2.26094 0.00004 -0.00103 0.00113 0.00010 2.26104 A123 2.12419 -0.00004 0.00119 -0.00127 -0.00009 2.12411 A124 2.05400 0.00002 -0.00051 0.00062 0.00011 2.05411 A125 2.12428 -0.00001 0.00012 -0.00030 -0.00019 2.12409 A126 2.10490 -0.00001 0.00041 -0.00032 0.00008 2.10498 A127 2.11859 0.00001 -0.00028 0.00021 -0.00006 2.11853 A128 2.07826 -0.00000 0.00028 -0.00010 0.00018 2.07843 A129 2.08633 -0.00000 0.00000 -0.00011 -0.00011 2.08622 A130 2.10503 -0.00001 0.00030 -0.00023 0.00007 2.10509 A131 2.08628 0.00000 -0.00025 0.00024 -0.00001 2.08627 A132 2.09188 0.00001 -0.00004 -0.00001 -0.00005 2.09183 A133 2.07725 0.00000 0.00030 -0.00014 0.00016 2.07740 A134 2.10104 -0.00000 -0.00009 0.00017 0.00009 2.10112 A135 2.10490 -0.00000 -0.00021 -0.00004 -0.00024 2.10466 A136 2.19176 -0.00002 -0.00365 0.00389 0.00025 2.19201 A137 2.20524 0.00008 0.00343 -0.00333 0.00011 2.20534 A138 1.88616 -0.00005 0.00023 -0.00053 -0.00035 1.88581 A139 2.26177 -0.00002 0.00042 -0.00039 0.00004 2.26181 A140 1.90009 0.00004 -0.00034 0.00049 0.00012 1.90021 A141 2.12058 -0.00002 -0.00017 0.00001 -0.00015 2.12043 A142 2.05662 0.00002 -0.00013 0.00020 0.00007 2.05669 A143 2.12275 -0.00001 0.00107 -0.00075 0.00032 2.12306 A144 2.10381 -0.00001 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D254 3.12540 -0.00000 0.00006 -0.00035 -0.00029 3.12511 D255 3.11908 0.00001 -0.00545 0.00583 0.00038 3.11946 D256 -0.03569 0.00000 -0.00161 0.00231 0.00070 -0.03499 D257 0.00476 -0.00002 0.00775 -0.00770 0.00006 0.00481 D258 3.11420 -0.00002 0.00586 -0.00574 0.00013 3.11433 D259 -3.12577 -0.00001 0.00454 -0.00475 -0.00022 -3.12598 D260 -0.01632 -0.00002 0.00265 -0.00279 -0.00014 -0.01646 D261 -3.12387 0.00001 -0.00564 0.00510 -0.00054 -3.12441 D262 0.01364 0.00001 -0.00393 0.00394 0.00000 0.01364 D263 0.00322 0.00001 -0.00141 0.00123 -0.00018 0.00304 D264 3.14073 0.00000 0.00029 0.00007 0.00036 3.14109 D265 3.12000 0.00001 -0.00422 0.00472 0.00050 3.12050 D266 -0.01469 0.00002 -0.00718 0.00788 0.00070 -0.01400 D267 0.01791 0.00001 -0.00191 0.00230 0.00039 0.01830 D268 -3.11678 0.00003 -0.00487 0.00545 0.00058 -3.11619 D269 -0.00696 -0.00000 -0.00000 -0.00032 -0.00032 -0.00728 D270 3.13768 -0.00000 -0.00114 0.00116 0.00002 3.13769 D271 3.12780 -0.00002 0.00292 -0.00344 -0.00051 3.12728 D272 -0.01075 -0.00001 0.00178 -0.00196 -0.00018 -0.01093 D273 -0.00572 -0.00001 0.00119 -0.00119 0.00000 -0.00571 D274 -3.14152 0.00000 -0.00065 0.00065 -0.00001 -3.14153 D275 3.13281 -0.00001 0.00234 -0.00267 -0.00033 3.13248 D276 -0.00299 -0.00000 0.00050 -0.00084 -0.00034 -0.00333 D277 0.00751 0.00001 -0.00046 0.00071 0.00025 0.00776 D278 -3.12999 0.00001 -0.00216 0.00187 -0.00029 -3.13028 D279 -3.13989 -0.00000 0.00139 -0.00113 0.00026 -3.13963 D280 0.00580 0.00000 -0.00031 0.00003 -0.00029 0.00551 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015932 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-1.713025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664251 -0.004630 -0.004748 2 6 0 -0.041523 1.199843 -0.209840 3 6 0 -1.449464 1.189223 -0.234230 4 6 0 -2.170398 0.014664 -0.004597 5 6 0 -1.466523 -1.167889 0.236410 6 6 0 -0.059065 -1.196650 0.215982 7 7 0 0.592679 -2.423332 0.461707 8 6 0 0.535609 -3.568958 -0.353540 9 6 0 -0.060571 -3.742708 -1.598885 10 6 0 0.052123 -4.990325 -2.200971 11 6 0 0.746870 -6.038962 -1.583022 12 6 0 1.342088 -5.857886 -0.342046 13 6 0 1.235784 -4.615080 0.285369 14 6 0 1.707299 -4.101051 1.552861 15 6 0 1.283415 -2.757546 1.638662 16 6 0 1.508409 -1.989270 2.774494 17 6 0 2.205274 -2.577111 3.823950 18 6 0 2.657705 -3.901197 3.746979 19 6 0 2.407235 -4.670522 2.618320 20 1 0 2.740383 -5.700578 2.568008 21 1 0 3.198632 -4.329984 4.582123 22 1 0 2.398273 -1.997640 4.719075 23 1 0 1.155112 -0.970038 2.843365 24 1 0 1.879238 -6.668961 0.135678 25 1 0 0.818167 -6.998806 -2.080471 26 1 0 -0.407167 -5.151200 -3.169209 27 1 0 -0.593793 -2.939622 -2.090520 28 6 0 -2.200763 -2.346714 0.578215 29 7 0 -2.800191 -3.283741 0.875837 30 7 0 -3.581743 0.022003 -0.015546 31 6 0 -4.407611 0.434620 1.038565 32 6 0 -4.056531 0.908277 2.298476 33 6 0 -5.088397 1.244207 3.167531 34 6 0 -6.432249 1.107762 2.791990 35 6 0 -6.772913 0.627848 1.534109 36 6 0 -5.755158 0.284256 0.641769 37 6 0 -5.744438 -0.239872 -0.707802 38 6 0 -4.390815 -0.391577 -1.082345 39 6 0 -4.019354 -0.867698 -2.335556 40 6 0 -5.036965 -1.203966 -3.221088 41 6 0 -6.386695 -1.065435 -2.868008 42 6 0 -6.747631 -0.583548 -1.616518 43 1 0 -7.792201 -0.474235 -1.348951 44 1 0 -7.155053 -1.336168 -3.582281 45 1 0 -4.778431 -1.579346 -4.204263 46 1 0 -2.978971 -0.974135 -2.615868 47 1 0 -7.812994 0.519618 1.249184 48 1 0 -7.212072 1.378217 3.493838 49 1 0 -4.845837 1.617558 4.155528 50 1 0 -3.020905 1.012755 2.596517 51 6 0 -2.165690 2.380984 -0.569754 52 7 0 -2.750508 3.328429 -0.863426 53 7 0 0.622796 2.426810 -0.419651 54 6 0 1.325219 2.797970 -1.578396 55 6 0 1.558531 2.068846 -2.738336 56 6 0 2.267388 2.689688 -3.760444 57 6 0 2.723549 4.008502 -3.633432 58 6 0 2.465056 4.739359 -2.481298 59 6 0 1.753284 4.136361 -1.442548 60 6 0 1.272540 4.608695 -0.162353 61 6 0 0.563732 3.543803 0.434243 62 6 0 -0.040957 3.675282 1.680635 63 6 0 0.071767 4.900567 2.327268 64 6 0 0.774218 5.967752 1.751411 65 6 0 1.378062 5.828315 0.509148 66 1 0 1.921592 6.653752 0.064387 67 1 0 0.844719 6.909360 2.282683 68 1 0 -0.394045 5.029146 3.297212 69 1 0 -0.581289 2.857609 2.139710 70 1 0 2.801422 5.765782 -2.392553 71 1 0 3.273919 4.463845 -4.448089 72 1 0 2.466569 2.140877 -4.673366 73 1 0 1.202139 1.054199 -2.845341 74 7 0 2.077235 -0.021835 -0.029464 75 6 0 2.871303 -0.654358 -1.002903 76 6 0 2.487693 -1.347610 -2.146416 77 6 0 3.489996 -1.856586 -2.963708 78 6 0 4.845078 -1.672810 -2.657434 79 6 0 5.222272 -0.964304 -1.524973 80 6 0 4.231591 -0.445769 -0.688588 81 6 0 4.271817 0.342322 0.522847 82 6 0 2.934540 0.590330 0.901428 83 6 0 2.626666 1.302845 2.055291 84 6 0 3.681129 1.787105 2.820237 85 6 0 5.014308 1.561058 2.451861 86 6 0 5.316350 0.835803 1.307431 87 1 0 6.346889 0.651305 1.026981 88 1 0 5.813596 1.952145 3.070069 89 1 0 3.463399 2.348192 3.721486 90 1 0 1.603356 1.473463 2.358487 91 1 0 6.270003 -0.810480 -1.294024 92 1 0 5.602298 -2.082474 -3.315304 93 1 0 3.213711 -2.403938 -3.857297 94 1 0 1.446811 -1.486080 -2.403230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531645 0.0437344 0.0332397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.3453370452 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.3272293048 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000284 -0.000137 -0.000438 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161098752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2941 1504. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 5.74D-15 for 4060 4032. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49741467 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142884 -0.000284026 -0.000004393 2 6 0.000243363 0.000228005 -0.000605474 3 6 -0.000026377 0.000098420 0.000018385 4 6 0.000123205 0.000063323 0.000031799 5 6 -0.000116359 -0.000089231 -0.000020122 6 6 0.000290441 -0.000104173 0.000373261 7 7 -0.000133742 -0.000008291 -0.000089895 8 6 0.000058189 -0.000079549 0.000098666 9 6 -0.000137781 0.000065082 0.000035434 10 6 -0.000015664 -0.000020238 0.000006428 11 6 0.000006599 -0.000003630 0.000034382 12 6 0.000040383 -0.000033165 -0.000012404 13 6 0.000084524 0.000091171 -0.000021810 14 6 0.000051928 -0.000056967 0.000021901 15 6 -0.000104197 -0.000046094 0.000062207 16 6 -0.000188250 -0.000002556 -0.000077792 17 6 0.000024625 0.000069359 0.000016500 18 6 0.000000301 -0.000043311 0.000005784 19 6 0.000010918 0.000014346 0.000010973 20 1 -0.000004322 -0.000001211 0.000009246 21 1 -0.000003800 -0.000010348 0.000013515 22 1 0.000005427 -0.000006750 0.000001842 23 1 0.000115614 0.000263558 -0.000203807 24 1 -0.000016427 0.000024717 -0.000002262 25 1 0.000005877 0.000002813 0.000013036 26 1 0.000012922 0.000011553 0.000003930 27 1 0.000088349 0.000063195 0.000009153 28 6 -0.000061363 -0.000077262 -0.000048044 29 7 -0.000022689 0.000048357 0.000028409 30 7 -0.000238033 -0.000046452 0.000012307 31 6 0.000066713 0.000119060 -0.000021931 32 6 0.000042453 -0.000004673 0.000014507 33 6 -0.000018583 -0.000009963 -0.000001661 34 6 0.000005753 -0.000014833 -0.000007603 35 6 -0.000001881 -0.000022364 0.000011265 36 6 -0.000046290 0.000029897 -0.000009253 37 6 -0.000044416 -0.000019800 0.000027293 38 6 0.000091549 -0.000107115 0.000029523 39 6 0.000030635 0.000002294 -0.000009871 40 6 -0.000013106 0.000010701 -0.000009024 41 6 0.000007730 0.000019721 -0.000001076 42 6 0.000003941 0.000030000 -0.000014011 43 1 -0.000001958 0.000001841 -0.000009990 44 1 0.000002331 -0.000004727 -0.000008000 45 1 -0.000003298 0.000008203 -0.000003449 46 1 -0.000009096 0.000047847 -0.000008883 47 1 -0.000002934 -0.000001127 0.000004513 48 1 -0.000002651 0.000008023 0.000002956 49 1 -0.000008021 -0.000002216 0.000000469 50 1 0.000001021 -0.000034072 0.000012238 51 6 0.000021687 0.000040441 0.000009892 52 7 -0.000015846 -0.000033739 -0.000040445 53 7 -0.000142880 -0.000171848 0.000334222 54 6 -0.000097070 0.000064601 0.000084101 55 6 -0.000082323 0.000015899 -0.000136677 56 6 0.000072049 -0.000080008 -0.000106897 57 6 -0.000044425 0.000107038 0.000032667 58 6 -0.000034991 0.000017883 -0.000016574 59 6 0.000120935 -0.000056436 -0.000008004 60 6 0.000047723 -0.000109934 -0.000034539 61 6 0.000014817 0.000067905 -0.000063497 62 6 -0.000139777 -0.000010060 0.000018580 63 6 0.000009545 -0.000021917 0.000011451 64 6 -0.000018758 0.000016918 -0.000017550 65 6 0.000012824 0.000029385 0.000026670 66 1 -0.000014196 -0.000013160 0.000007578 67 1 0.000000391 -0.000003070 -0.000005214 68 1 0.000006047 -0.000019174 0.000000011 69 1 0.000093722 0.000001550 0.000009419 70 1 -0.000000564 0.000011727 -0.000016970 71 1 0.000000990 0.000019688 -0.000008304 72 1 0.000021209 -0.000018453 -0.000014860 73 1 -0.000006975 -0.000121441 0.000217884 74 7 -0.000088432 -0.000059687 0.000083410 75 6 0.000060422 -0.000009665 0.000046883 76 6 -0.000053748 0.000110235 -0.000015454 77 6 0.000063883 0.000021962 -0.000001147 78 6 -0.000050952 0.000007571 0.000016519 79 6 -0.000048676 -0.000003475 -0.000054263 80 6 0.000082872 -0.000054160 -0.000058508 81 6 -0.000011245 0.000038753 0.000081637 82 6 0.000117006 0.000027886 -0.000063444 83 6 -0.000090368 0.000011804 0.000013311 84 6 0.000052511 -0.000025348 -0.000012978 85 6 -0.000024754 -0.000017573 0.000014818 86 6 0.000043305 0.000025237 0.000038391 87 1 -0.000001240 -0.000010567 -0.000009880 88 1 -0.000008938 -0.000009206 0.000001468 89 1 -0.000000691 -0.000001327 0.000003848 90 1 0.000006757 0.000008618 -0.000035783 91 1 -0.000001804 0.000007120 0.000009830 92 1 -0.000005940 0.000003970 -0.000001596 93 1 0.000018372 0.000005216 -0.000002730 94 1 0.000066857 0.000001502 -0.000056444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605474 RMS 0.000080139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372935 RMS 0.000058832 Search for a local minimum. Step number 85 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 DE= 4.81D-06 DEPred=-1.71D-07 R=-2.81D+01 Trust test=-2.81D+01 RLast= 2.14D-02 DXMaxT set to 5.95D-02 ITU= -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 ITU= 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00105 0.00494 0.00628 0.00737 Eigenvalues --- 0.00875 0.01083 0.01176 0.01344 0.01381 Eigenvalues --- 0.01502 0.01533 0.01635 0.01681 0.01757 Eigenvalues --- 0.01760 0.01774 0.01783 0.01804 0.01856 Eigenvalues --- 0.01877 0.01892 0.01898 0.01906 0.01918 Eigenvalues --- 0.01924 0.01937 0.01946 0.01952 0.01977 Eigenvalues --- 0.02001 0.02016 0.02036 0.02044 0.02089 Eigenvalues --- 0.02092 0.02098 0.02113 0.02116 0.02122 Eigenvalues --- 0.02124 0.02127 0.02130 0.02135 0.02142 Eigenvalues --- 0.02146 0.02150 0.02153 0.02154 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02165 0.02169 0.02172 Eigenvalues --- 0.02173 0.02178 0.02183 0.02189 0.02193 Eigenvalues --- 0.02194 0.02195 0.02196 0.02197 0.02199 Eigenvalues --- 0.02202 0.02206 0.02208 0.02210 0.02213 Eigenvalues --- 0.02218 0.02221 0.02246 0.02261 0.02322 Eigenvalues --- 0.02366 0.02385 0.02482 0.02646 0.02886 Eigenvalues --- 0.02943 0.03578 0.05016 0.05091 0.05303 Eigenvalues --- 0.05661 0.06732 0.10510 0.13538 0.14130 Eigenvalues --- 0.14836 0.15284 0.15464 0.15642 0.15722 Eigenvalues --- 0.15878 0.15914 0.15944 0.15985 0.15992 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16015 0.16026 0.16035 0.16066 0.16128 Eigenvalues --- 0.16699 0.18128 0.19462 0.20242 0.21258 Eigenvalues --- 0.21585 0.21856 0.21927 0.21983 0.21988 Eigenvalues --- 0.22001 0.22003 0.22052 0.22363 0.22403 Eigenvalues --- 0.22563 0.22589 0.22617 0.22658 0.22792 Eigenvalues --- 0.22974 0.23110 0.23313 0.24128 0.24277 Eigenvalues --- 0.24319 0.24420 0.24498 0.24522 0.24593 Eigenvalues --- 0.24718 0.24908 0.24925 0.24946 0.25020 Eigenvalues --- 0.25106 0.25284 0.25454 0.25596 0.26232 Eigenvalues --- 0.26371 0.27083 0.29883 0.30604 0.34792 Eigenvalues --- 0.34978 0.35254 0.35449 0.35491 0.35564 Eigenvalues --- 0.35567 0.35571 0.35572 0.35577 0.35580 Eigenvalues --- 0.35581 0.35582 0.35583 0.35583 0.35587 Eigenvalues --- 0.35588 0.35589 0.35591 0.35601 0.35604 Eigenvalues --- 0.35604 0.35606 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35663 0.35699 0.35742 0.35769 Eigenvalues --- 0.35801 0.35924 0.36042 0.36209 0.36263 Eigenvalues --- 0.36345 0.36665 0.37347 0.37588 0.37689 Eigenvalues --- 0.38867 0.39200 0.39456 0.40129 0.40704 Eigenvalues --- 0.40884 0.40918 0.41084 0.41276 0.41357 Eigenvalues --- 0.42105 0.42212 0.42594 0.42711 0.42759 Eigenvalues --- 0.42793 0.42847 0.42878 0.42951 0.42964 Eigenvalues --- 0.43161 0.43429 0.43603 0.43761 0.43827 Eigenvalues --- 0.43960 0.44164 0.44286 0.44591 0.44613 Eigenvalues --- 0.44653 0.44683 0.44905 0.45005 0.45291 Eigenvalues --- 0.45567 0.45679 0.46044 0.46131 0.46251 Eigenvalues --- 0.46290 0.46348 0.46409 0.46490 0.46676 Eigenvalues --- 0.46859 0.46871 0.46967 0.46997 0.47011 Eigenvalues --- 0.47060 0.47122 0.47148 0.47358 0.47406 Eigenvalues --- 0.47414 0.47452 0.47529 0.47693 0.48137 Eigenvalues --- 0.48363 0.50844 0.54628 0.62967 1.30087 Eigenvalues --- 1.34640 Eigenvalue 1 is 1.12D-05 Eigenvector: D20 D19 D18 D17 D9 1 0.29782 0.29020 0.28240 0.27477 0.22685 D11 D38 D10 D41 D46 1 0.19946 0.17647 0.15726 0.13556 -0.13551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.48049784D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32834 0.12633 0.40811 0.00000 0.13722 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07430163 RMS(Int)= 0.00068218 Iteration 2 RMS(Cart)= 0.00209052 RMS(Int)= 0.00002359 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66641 -0.00008 0.00026 0.00284 0.00309 2.66951 R2 2.66767 -0.00026 0.00001 -0.00648 -0.00646 2.66121 R3 2.67076 -0.00013 -0.00006 0.00596 0.00591 2.67667 R4 2.66110 -0.00005 -0.00015 0.00024 0.00008 2.66118 R5 2.66631 -0.00011 -0.00022 -0.00384 -0.00406 2.66225 R6 2.64026 0.00007 0.00010 0.00297 0.00306 2.64331 R7 2.70294 0.00000 -0.00010 0.00050 0.00039 2.70333 R8 2.64018 0.00016 0.00027 -0.00260 -0.00233 2.63785 R9 2.66717 -0.00014 -0.00019 0.00007 -0.00012 2.66706 R10 2.66054 -0.00018 -0.00043 -0.00148 -0.00190 2.65865 R11 2.70275 -0.00001 -0.00012 0.00095 0.00083 2.70358 R12 2.66572 -0.00019 -0.00039 0.00131 0.00092 2.66664 R13 2.65931 -0.00010 -0.00012 -0.00100 -0.00109 2.65822 R14 2.65507 0.00009 0.00020 0.00057 0.00080 2.65587 R15 2.62971 -0.00003 -0.00004 -0.00099 -0.00102 2.62869 R16 2.66768 -0.00012 -0.00025 -0.00157 -0.00183 2.66584 R17 2.62649 0.00001 0.00004 -0.00023 -0.00019 2.62630 R18 2.04491 0.00009 0.00024 0.00100 0.00124 2.04614 R19 2.64843 0.00002 0.00004 0.00016 0.00019 2.64862 R20 2.04782 0.00000 0.00001 -0.00014 -0.00013 2.04769 R21 2.62331 0.00006 0.00009 0.00010 0.00018 2.62349 R22 2.04740 0.00000 0.00001 -0.00017 -0.00016 2.04724 R23 2.63853 0.00002 0.00004 -0.00007 -0.00003 2.63850 R24 2.04806 -0.00001 0.00000 -0.00027 -0.00027 2.04779 R25 2.73396 0.00008 0.00008 -0.00102 -0.00098 2.73299 R26 2.66716 0.00004 0.00012 -0.00098 -0.00086 2.66629 R27 2.63846 -0.00003 -0.00003 0.00015 0.00011 2.63857 R28 2.62596 0.00037 0.00043 0.00278 0.00322 2.62918 R29 2.62701 -0.00004 -0.00000 -0.00247 -0.00247 2.62454 R30 2.04265 0.00030 0.00059 -0.00154 -0.00095 2.04170 R31 2.64820 0.00006 0.00010 0.00125 0.00135 2.64955 R32 2.04779 -0.00000 0.00000 -0.00018 -0.00017 2.04762 R33 2.62425 0.00001 -0.00002 -0.00120 -0.00122 2.62302 R34 2.04748 -0.00000 0.00001 -0.00021 -0.00020 2.04728 R35 2.04801 0.00000 0.00002 -0.00021 -0.00019 2.04782 R36 2.17599 -0.00006 0.00002 -0.00020 -0.00019 2.17580 R37 2.64795 0.00004 0.00007 0.00073 0.00080 2.64875 R38 2.64812 0.00006 0.00013 -0.00329 -0.00316 2.64496 R39 2.62868 -0.00006 -0.00005 -0.00103 -0.00108 2.62760 R40 2.66976 -0.00005 -0.00007 0.00030 0.00023 2.66999 R41 2.62723 -0.00002 -0.00003 -0.00010 -0.00013 2.62710 R42 2.04603 -0.00001 -0.00001 -0.00040 -0.00041 2.04562 R43 2.64938 0.00001 0.00003 -0.00006 -0.00003 2.64935 R44 2.04786 -0.00000 0.00001 -0.00025 -0.00023 2.04763 R45 2.62436 0.00000 0.00002 -0.00003 -0.00001 2.62435 R46 2.04742 -0.00000 0.00000 -0.00020 -0.00020 2.04722 R47 2.63896 -0.00002 -0.00002 -0.00082 -0.00083 2.63813 R48 2.04812 -0.00000 0.00001 -0.00014 -0.00013 2.04799 R49 2.73597 -0.00002 -0.00005 -0.00050 -0.00055 2.73543 R50 2.66953 -0.00005 -0.00011 -0.00031 -0.00040 2.66913 R51 2.63905 -0.00003 -0.00004 -0.00073 -0.00076 2.63829 R52 2.62883 -0.00005 -0.00007 -0.00155 -0.00162 2.62721 R53 2.62718 -0.00002 -0.00002 -0.00000 -0.00003 2.62715 R54 2.04606 0.00000 0.00001 -0.00047 -0.00046 2.04560 R55 2.64941 0.00001 0.00005 -0.00020 -0.00016 2.64925 R56 2.04788 -0.00000 0.00000 -0.00014 -0.00014 2.04773 R57 2.62442 -0.00001 -0.00000 0.00038 0.00038 2.62480 R58 2.04742 -0.00000 0.00000 -0.00014 -0.00014 2.04728 R59 2.04813 -0.00000 0.00001 -0.00021 -0.00020 2.04793 R60 2.17598 -0.00005 0.00001 -0.00005 -0.00004 2.17595 R61 2.65495 0.00011 0.00032 0.00623 0.00656 2.66151 R62 2.65928 -0.00002 0.00009 0.00344 0.00353 2.66281 R63 2.62632 0.00009 -0.00002 0.00256 0.00254 2.62886 R64 2.66779 -0.00001 0.00001 -0.00128 -0.00127 2.66652 R65 2.62708 -0.00007 -0.00009 -0.00091 -0.00101 2.62607 R66 2.04228 0.00013 0.00016 -0.00090 -0.00074 2.04154 R67 2.64797 0.00010 0.00016 -0.00024 -0.00008 2.64789 R68 2.04780 -0.00000 0.00001 -0.00028 -0.00027 2.04753 R69 2.62419 -0.00004 -0.00006 -0.00110 -0.00116 2.62303 R70 2.04746 0.00000 0.00001 -0.00023 -0.00022 2.04724 R71 2.63834 -0.00000 0.00002 -0.00059 -0.00057 2.63777 R72 2.04803 0.00001 0.00004 -0.00033 -0.00029 2.04774 R73 2.73398 -0.00005 -0.00022 0.00038 0.00017 2.73414 R74 2.66735 -0.00013 -0.00035 -0.00308 -0.00344 2.66391 R75 2.63853 -0.00000 0.00000 0.00017 0.00017 2.63871 R76 2.62966 -0.00006 -0.00009 -0.00087 -0.00097 2.62869 R77 2.62676 -0.00002 -0.00002 -0.00044 -0.00045 2.62631 R78 2.04518 0.00004 0.00014 0.00087 0.00101 2.04620 R79 2.64827 0.00002 0.00007 -0.00010 -0.00002 2.64825 R80 2.04781 -0.00000 0.00000 -0.00016 -0.00016 2.04765 R81 2.62345 0.00000 0.00003 -0.00014 -0.00010 2.62334 R82 2.04741 -0.00000 0.00000 -0.00020 -0.00020 2.04721 R83 2.04805 0.00000 0.00002 -0.00035 -0.00033 2.04772 R84 2.65788 -0.00018 0.00001 0.00117 0.00118 2.65906 R85 2.65658 0.00000 0.00016 0.00695 0.00711 2.66368 R86 2.62895 -0.00016 -0.00020 0.00012 -0.00008 2.62887 R87 2.66759 -0.00008 -0.00022 -0.00088 -0.00109 2.66650 R88 2.62640 -0.00002 -0.00007 -0.00149 -0.00156 2.62485 R89 2.04280 0.00005 0.00011 -0.00035 -0.00024 2.04256 R90 2.64820 0.00009 0.00013 -0.00057 -0.00044 2.64775 R91 2.04792 -0.00000 -0.00000 -0.00024 -0.00024 2.04768 R92 2.62306 0.00003 0.00003 -0.00095 -0.00092 2.62214 R93 2.04754 0.00000 0.00001 -0.00010 -0.00009 2.04745 R94 2.63877 0.00001 0.00000 -0.00070 -0.00071 2.63806 R95 2.04819 0.00000 0.00002 -0.00037 -0.00035 2.04784 R96 2.73213 -0.00004 -0.00018 -0.00394 -0.00412 2.72801 R97 2.66789 0.00002 0.00011 -0.00028 -0.00018 2.66771 R98 2.63896 -0.00005 -0.00009 -0.00009 -0.00018 2.63878 R99 2.62792 0.00001 0.00008 -0.00075 -0.00067 2.62725 R100 2.62634 -0.00003 -0.00001 -0.00049 -0.00050 2.62584 R101 2.04248 0.00002 0.00009 -0.00012 -0.00003 2.04245 R102 2.64843 0.00002 -0.00002 0.00020 0.00017 2.64860 R103 2.04796 -0.00000 -0.00000 -0.00025 -0.00026 2.04770 R104 2.62321 -0.00003 -0.00004 -0.00077 -0.00081 2.62241 R105 2.04753 0.00000 0.00002 -0.00020 -0.00018 2.04735 R106 2.04815 -0.00000 0.00001 -0.00025 -0.00024 2.04791 A1 2.07973 0.00004 0.00003 0.00117 0.00122 2.08095 A2 2.10357 -0.00017 -0.00057 -0.00346 -0.00404 2.09953 A3 2.09986 0.00012 0.00055 0.00230 0.00284 2.10269 A4 2.08999 0.00005 0.00013 -0.00184 -0.00171 2.08828 A5 2.12754 -0.00033 -0.00093 -0.00144 -0.00237 2.12517 A6 2.06545 0.00028 0.00074 0.00335 0.00409 2.06954 A7 2.11695 -0.00012 -0.00040 -0.00057 -0.00099 2.11596 A8 2.09258 0.00008 0.00053 0.00227 0.00279 2.09537 A9 2.07217 0.00004 -0.00012 -0.00219 -0.00232 2.06985 A10 2.07140 0.00001 0.00038 -0.00034 0.00005 2.07144 A11 2.10636 -0.00004 -0.00014 0.00160 0.00145 2.10782 A12 2.10542 0.00003 -0.00024 -0.00126 -0.00150 2.10392 A13 2.11581 -0.00006 -0.00019 0.00040 0.00022 2.11604 A14 2.07170 0.00014 0.00026 0.00341 0.00365 2.07535 A15 2.09421 -0.00008 -0.00004 -0.00436 -0.00443 2.08978 A16 2.09121 0.00007 0.00005 0.00123 0.00124 2.09245 A17 2.12327 -0.00025 -0.00044 0.00456 0.00403 2.12730 A18 2.06816 0.00018 0.00038 -0.00644 -0.00614 2.06202 A19 2.19972 -0.00023 -0.00108 0.00440 0.00311 2.20283 A20 2.18942 0.00005 0.00046 -0.00249 -0.00225 2.18717 A21 1.88765 0.00018 0.00032 0.00198 0.00222 1.88987 A22 2.26199 -0.00005 -0.00028 0.00237 0.00206 2.26405 A23 1.89755 -0.00007 -0.00008 -0.00206 -0.00211 1.89545 A24 2.12350 0.00012 0.00035 -0.00022 0.00011 2.12361 A25 2.05444 -0.00005 -0.00021 -0.00017 -0.00038 2.05406 A26 2.12354 0.00001 0.00006 -0.00144 -0.00139 2.12215 A27 2.10520 0.00004 0.00015 0.00162 0.00176 2.10695 A28 2.11862 -0.00002 -0.00000 0.00061 0.00061 2.11924 A29 2.07825 -0.00000 -0.00004 -0.00121 -0.00126 2.07699 A30 2.08631 0.00002 0.00005 0.00060 0.00065 2.08696 A31 2.10495 -0.00000 0.00004 -0.00074 -0.00070 2.10425 A32 2.08639 -0.00001 -0.00006 0.00007 0.00000 2.08639 A33 2.09185 0.00001 0.00002 0.00068 0.00069 2.09254 A34 2.07734 0.00000 -0.00003 -0.00054 -0.00058 2.07676 A35 2.10474 0.00002 0.00013 0.00222 0.00234 2.10708 A36 2.10109 -0.00003 -0.00010 -0.00166 -0.00176 2.09933 A37 2.08748 -0.00006 -0.00014 0.00106 0.00093 2.08841 A38 1.87011 0.00004 0.00003 0.00193 0.00195 1.87206 A39 2.32556 0.00002 0.00012 -0.00299 -0.00287 2.32269 A40 1.86877 0.00005 0.00017 -0.00014 0.00002 1.86879 A41 2.32818 -0.00001 -0.00007 -0.00011 -0.00019 2.32799 A42 2.08566 -0.00004 -0.00009 0.00029 0.00021 2.08587 A43 1.89986 -0.00020 -0.00043 -0.00151 -0.00190 1.89796 A44 2.25596 0.00016 0.00022 0.00338 0.00356 2.25952 A45 2.12627 0.00003 0.00017 -0.00202 -0.00186 2.12441 A46 2.05379 -0.00010 -0.00031 0.00198 0.00165 2.05544 A47 2.11821 0.00022 0.00080 0.00005 0.00079 2.11900 A48 2.11118 -0.00012 -0.00049 -0.00204 -0.00259 2.10860 A49 2.11755 0.00002 0.00014 -0.00121 -0.00106 2.11648 A50 2.07916 -0.00001 -0.00011 0.00146 0.00133 2.08049 A51 2.08647 -0.00001 -0.00002 -0.00027 -0.00030 2.08617 A52 2.10581 0.00005 0.00005 0.00006 0.00011 2.10592 A53 2.08607 -0.00002 0.00005 -0.00017 -0.00012 2.08595 A54 2.09125 -0.00004 -0.00011 0.00006 -0.00005 2.09120 A55 2.07679 0.00003 0.00002 0.00069 0.00070 2.07749 A56 2.10172 -0.00002 0.00002 0.00034 0.00036 2.10209 A57 2.10462 -0.00002 -0.00004 -0.00099 -0.00103 2.10359 A58 2.19574 0.00001 0.00039 -0.00849 -0.00813 2.18761 A59 2.19163 0.00002 -0.00029 0.00869 0.00836 2.19998 A60 1.89580 -0.00004 -0.00009 -0.00030 -0.00039 1.89540 A61 2.25606 -0.00001 0.00000 0.00007 0.00004 2.25609 A62 1.89605 0.00000 0.00001 -0.00028 -0.00028 1.89576 A63 2.13100 0.00001 -0.00001 0.00002 -0.00005 2.13096 A64 2.05006 0.00002 0.00005 0.00012 0.00016 2.05022 A65 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3.07699 0.00002 0.00050 -0.00585 -0.00533 3.07166 D177 -0.00849 0.00001 0.00031 -0.00310 -0.00280 -0.01129 D178 3.13654 0.00001 0.00036 -0.00387 -0.00351 3.13303 D179 3.13264 -0.00002 -0.00080 -0.00984 -0.01062 3.12201 D180 -0.00552 -0.00001 -0.00074 -0.01061 -0.01133 -0.01685 D181 -0.01237 0.00000 -0.00020 -0.00073 -0.00093 -0.01330 D182 3.14088 0.00000 -0.00007 -0.00168 -0.00175 3.13913 D183 3.12577 -0.00000 -0.00026 0.00004 -0.00022 3.12555 D184 -0.00416 -0.00001 -0.00013 -0.00091 -0.00104 -0.00520 D185 0.01062 -0.00001 -0.00015 0.00198 0.00182 0.01244 D186 -3.12018 -0.00001 0.00001 0.00069 0.00070 -3.11948 D187 3.14051 -0.00001 -0.00028 0.00293 0.00265 -3.14002 D188 0.00971 -0.00001 -0.00012 0.00165 0.00153 0.01124 D189 0.01151 0.00000 0.00039 0.00065 0.00104 0.01255 D190 -3.08887 -0.00002 -0.00066 0.00223 0.00156 -3.08731 D191 -3.14086 0.00000 0.00023 0.00194 0.00216 -3.13870 D192 0.04194 -0.00002 -0.00083 0.00351 0.00268 0.04463 D193 -0.00433 0.00000 -0.00017 0.00652 0.00636 0.00203 D194 -3.13849 -0.00000 -0.00024 0.00468 0.00445 -3.13404 D195 3.09974 0.00002 0.00079 0.00515 0.00595 3.10570 D196 -0.03442 0.00002 0.00072 0.00331 0.00405 -0.03038 D197 0.02590 -0.00001 0.00034 -0.00959 -0.00926 0.01664 D198 -3.13251 0.00000 -0.00018 -0.01314 -0.01332 3.13736 D199 -3.12191 -0.00000 0.00039 -0.00808 -0.00768 -3.12959 D200 0.00287 0.00001 -0.00012 -0.01162 -0.01174 -0.00887 D201 3.12767 0.00001 0.00026 0.00474 0.00500 3.13267 D202 -0.01115 -0.00000 -0.00002 -0.00114 -0.00115 -0.01230 D203 -0.00577 -0.00000 0.00019 0.00272 0.00291 -0.00286 D204 3.13860 -0.00001 -0.00009 -0.00316 -0.00324 3.13536 D205 3.12354 0.00001 -0.00049 0.00836 0.00786 3.13140 D206 -0.01660 -0.00003 -0.00197 0.00426 0.00228 -0.01432 D207 0.00260 -0.00000 0.00015 0.01274 0.01288 0.01548 D208 -3.13754 -0.00005 -0.00134 0.00863 0.00730 -3.13024 D209 -0.00519 -0.00001 -0.00024 -0.00535 -0.00559 -0.01078 D210 3.13722 -0.00001 -0.00035 -0.00927 -0.00962 3.12760 D211 3.13497 0.00004 0.00123 -0.00130 -0.00007 3.13490 D212 -0.00581 0.00003 0.00111 -0.00522 -0.00410 -0.00991 D213 0.00233 0.00001 0.00032 -0.00320 -0.00288 -0.00055 D214 -3.13973 0.00000 0.00002 -0.00294 -0.00292 3.14054 D215 -3.14008 0.00002 0.00043 0.00074 0.00117 -3.13891 D216 0.00105 0.00001 0.00013 0.00100 0.00113 0.00218 D217 0.00327 -0.00001 -0.00029 0.00447 0.00419 0.00746 D218 -3.14110 -0.00000 -0.00001 0.01036 0.01036 -3.13074 D219 -3.13786 0.00000 0.00002 0.00421 0.00423 -3.13363 D220 0.00095 0.00001 0.00030 0.01009 0.01040 0.01135 D221 0.03811 -0.00001 -0.00022 0.01118 0.01108 0.04919 D222 3.13802 -0.00002 -0.00043 0.00239 0.00206 3.14009 D223 -3.09807 0.00002 0.00074 -0.00204 -0.00127 -3.09934 D224 0.00184 0.00001 0.00053 -0.01082 -0.01029 -0.00845 D225 -3.14030 0.00004 0.00105 0.00173 0.00289 -3.13741 D226 0.03680 0.00003 0.00145 0.00919 0.01077 0.04757 D227 -0.00417 0.00000 0.00007 0.01517 0.01524 0.01107 D228 -3.11026 -0.00000 0.00048 0.02263 0.02312 -3.08714 D229 3.11754 -0.00001 -0.00020 -0.00430 -0.00451 3.11303 D230 -0.01744 -0.00002 -0.00027 0.01295 0.01267 -0.00477 D231 0.02220 0.00001 0.00003 0.00527 0.00527 0.02747 D232 -3.11277 -0.00001 -0.00003 0.02251 0.02245 -3.09032 D233 -3.12495 -0.00000 0.00002 0.00557 0.00561 -3.11934 D234 0.00112 -0.00002 -0.00091 0.00245 0.00154 0.00266 D235 -0.02102 -0.00002 -0.00016 -0.00213 -0.00224 -0.02326 D236 3.10505 -0.00004 -0.00110 -0.00525 -0.00631 3.09874 D237 -0.00809 0.00000 0.00010 -0.00355 -0.00345 -0.01154 D238 3.13676 -0.00000 -0.00000 -0.00117 -0.00117 3.13559 D239 3.12696 0.00002 0.00016 -0.02060 -0.02046 3.10650 D240 -0.01138 0.00001 0.00006 -0.01822 -0.01818 -0.02955 D241 -0.00737 -0.00000 -0.00010 -0.00141 -0.00151 -0.00888 D242 3.14144 -0.00000 0.00014 -0.00462 -0.00448 3.13696 D243 3.13096 0.00000 0.00000 -0.00380 -0.00380 3.12715 D244 -0.00342 0.00001 0.00024 -0.00701 -0.00677 -0.01020 D245 0.00879 -0.00000 -0.00003 0.00460 0.00457 0.01336 D246 -3.12761 0.00002 0.00050 -0.00077 -0.00028 -3.12788 D247 -3.14004 -0.00001 -0.00027 0.00782 0.00755 -3.13249 D248 0.00675 0.00001 0.00026 0.00245 0.00270 0.00945 D249 0.00502 0.00001 0.00016 -0.00281 -0.00267 0.00235 D250 -3.11621 0.00004 0.00138 0.00122 0.00257 -3.11364 D251 3.14143 -0.00001 -0.00037 0.00254 0.00216 -3.13959 D252 0.02020 0.00002 0.00085 0.00657 0.00741 0.02761 D253 -0.00363 0.00002 0.00094 0.00677 0.00774 0.00411 D254 3.12511 0.00002 0.00003 -0.00328 -0.00320 3.12191 D255 3.11946 -0.00000 -0.00016 0.00312 0.00299 3.12245 D256 -0.03499 -0.00001 -0.00108 -0.00693 -0.00795 -0.04293 D257 0.00481 -0.00001 -0.00063 -0.01352 -0.01418 -0.00936 D258 3.11433 -0.00001 -0.00098 -0.02001 -0.02096 3.09337 D259 -3.12598 -0.00001 0.00014 -0.00500 -0.00484 -3.13082 D260 -0.01646 -0.00000 -0.00020 -0.01149 -0.01162 -0.02809 D261 -3.12441 0.00001 0.00117 0.01179 0.01293 -3.11148 D262 0.01364 -0.00000 0.00066 0.01465 0.01530 0.02894 D263 0.00304 0.00001 0.00016 0.00069 0.00084 0.00387 D264 3.14109 -0.00001 -0.00035 0.00356 0.00321 -3.13889 D265 3.12050 -0.00000 -0.00038 0.00556 0.00514 3.12564 D266 -0.01400 0.00001 -0.00010 0.01698 0.01688 0.00288 D267 0.01830 -0.00001 0.00007 0.01371 0.01373 0.03203 D268 -3.11619 0.00000 0.00034 0.02513 0.02547 -3.09073 D269 -0.00728 0.00001 0.00010 -0.00556 -0.00548 -0.01277 D270 3.13769 0.00000 0.00003 -0.00638 -0.00636 3.13133 D271 3.12728 -0.00000 -0.00017 -0.01683 -0.01700 3.11028 D272 -0.01093 -0.00001 -0.00024 -0.01764 -0.01788 -0.02880 D273 -0.00571 -0.00000 -0.00014 -0.00501 -0.00514 -0.01085 D274 -3.14153 -0.00000 0.00012 -0.00431 -0.00418 3.13748 D275 3.13248 0.00000 -0.00007 -0.00419 -0.00426 3.12822 D276 -0.00333 0.00000 0.00020 -0.00349 -0.00330 -0.00663 D277 0.00776 -0.00001 0.00001 0.00737 0.00738 0.01514 D278 -3.13028 0.00001 0.00052 0.00449 0.00500 -3.12528 D279 -3.13963 -0.00001 -0.00026 0.00667 0.00641 -3.13322 D280 0.00551 0.00001 0.00025 0.00379 0.00404 0.00955 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.481759 0.001800 NO RMS Displacement 0.074691 0.001200 NO Predicted change in Energy=-2.907617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650595 -0.008496 -0.021231 2 6 0 -0.048121 1.200726 -0.233687 3 6 0 -1.455946 1.195200 -0.267269 4 6 0 -2.182313 0.021571 -0.040172 5 6 0 -1.483813 -1.161785 0.205346 6 6 0 -0.077347 -1.194652 0.193957 7 7 0 0.562055 -2.421857 0.470376 8 6 0 0.518767 -3.579680 -0.327306 9 6 0 -0.077094 -3.782793 -1.567746 10 6 0 0.045028 -5.041318 -2.144531 11 6 0 0.751411 -6.071263 -1.508375 12 6 0 1.347300 -5.859874 -0.272418 13 6 0 1.230133 -4.605576 0.329641 14 6 0 1.701792 -4.064602 1.585219 15 6 0 1.261644 -2.725678 1.650840 16 6 0 1.479397 -1.938456 2.777155 17 6 0 2.191113 -2.498356 3.830185 18 6 0 2.664378 -3.816732 3.769087 19 6 0 2.415816 -4.607122 2.655458 20 1 0 2.764987 -5.632341 2.619090 21 1 0 3.215866 -4.225236 4.607348 22 1 0 2.375393 -1.905408 4.718183 23 1 0 1.095445 -0.930677 2.842553 24 1 0 1.899083 -6.652515 0.219051 25 1 0 0.828973 -7.040292 -1.986517 26 1 0 -0.419593 -5.225981 -3.105880 27 1 0 -0.624228 -2.994898 -2.070001 28 6 0 -2.218300 -2.338462 0.555749 29 7 0 -2.803885 -3.283532 0.855114 30 7 0 -3.593553 0.031793 -0.054015 31 6 0 -4.411773 0.447154 1.005530 32 6 0 -4.051661 0.913198 2.265100 33 6 0 -5.076915 1.250574 3.141283 34 6 0 -6.423354 1.120215 2.772977 35 6 0 -6.773317 0.638121 1.518493 36 6 0 -5.762228 0.288961 0.621438 37 6 0 -5.761030 -0.240049 -0.725958 38 6 0 -4.410013 -0.391806 -1.108995 39 6 0 -4.046238 -0.878474 -2.359454 40 6 0 -5.068736 -1.234112 -3.231666 41 6 0 -6.416111 -1.104320 -2.866802 42 6 0 -6.769501 -0.607065 -1.618952 43 1 0 -7.812280 -0.504949 -1.342135 44 1 0 -7.188733 -1.395132 -3.568360 45 1 0 -4.816237 -1.621185 -4.211788 46 1 0 -3.007123 -0.978643 -2.645767 47 1 0 -7.815431 0.530398 1.241168 48 1 0 -7.198112 1.395889 3.478231 49 1 0 -4.827185 1.619663 4.128959 50 1 0 -3.013506 1.007492 2.556884 51 6 0 -2.168877 2.384087 -0.620429 52 7 0 -2.734782 3.338086 -0.929460 53 7 0 0.626068 2.420431 -0.439884 54 6 0 1.410090 2.752866 -1.561674 55 6 0 1.726454 1.992504 -2.682841 56 6 0 2.506367 2.583179 -3.669749 57 6 0 2.951561 3.906531 -3.551813 58 6 0 2.608387 4.670287 -2.444753 59 6 0 1.825093 4.096210 -1.442118 60 6 0 1.253352 4.612298 -0.217319 61 6 0 0.511693 3.567497 0.370499 62 6 0 -0.164856 3.739606 1.573688 63 6 0 -0.103332 4.990202 2.176784 64 6 0 0.624586 6.041812 1.603937 65 6 0 1.308638 5.858601 0.409935 66 1 0 1.880407 6.667185 -0.029928 67 1 0 0.651000 7.004650 2.099781 68 1 0 -0.633294 5.151972 3.107962 69 1 0 -0.725881 2.933730 2.030058 70 1 0 2.935283 5.700152 -2.362603 71 1 0 3.560197 4.338004 -4.337336 72 1 0 2.771311 2.006251 -4.547782 73 1 0 1.376313 0.976946 -2.797604 74 7 0 2.066874 -0.026611 -0.031285 75 6 0 2.886226 -0.700880 -0.955403 76 6 0 2.537298 -1.444790 -2.077949 77 6 0 3.558446 -1.984325 -2.849637 78 6 0 4.905053 -1.778315 -2.521953 79 6 0 5.250284 -1.015379 -1.415556 80 6 0 4.238166 -0.469333 -0.624183 81 6 0 4.250916 0.374326 0.547167 82 6 0 2.905940 0.625082 0.895066 83 6 0 2.581714 1.367986 2.024600 84 6 0 3.621728 1.891506 2.782957 85 6 0 4.961607 1.669761 2.436579 86 6 0 5.282773 0.904133 1.324633 87 1 0 6.318104 0.718813 1.063536 88 1 0 5.749819 2.094895 3.046305 89 1 0 3.386892 2.481155 3.661219 90 1 0 1.555730 1.526478 2.325280 91 1 0 6.291876 -0.845528 -1.169429 92 1 0 5.680029 -2.215339 -3.140273 93 1 0 3.304311 -2.571230 -3.724346 94 1 0 1.503934 -1.585486 -2.361944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0535074 0.0437974 0.0330494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8737.8597636323 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8737.8417115472 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.26D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.74D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999958 0.007469 0.005224 -0.000062 Ang= 1.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160220592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2757 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2831 2757. Error on total polarization charges = 0.09853 SCF Done: E(RB3LYP) = -2482.49688191 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.33 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004039714 0.000360284 0.001598968 2 6 -0.000180626 0.001204647 -0.000949431 3 6 0.001551982 -0.000436648 0.000473222 4 6 -0.000274269 0.000392198 0.000818109 5 6 0.001291527 -0.000370865 -0.000420108 6 6 0.000554028 -0.002208476 -0.001292863 7 7 -0.000957210 0.001672010 -0.000127778 8 6 0.000059340 0.000032739 -0.000816832 9 6 0.000736042 0.000307774 0.000013001 10 6 0.000145157 0.000017121 0.000141718 11 6 0.000117148 0.000006859 -0.000171014 12 6 -0.000317148 0.000388920 0.000421184 13 6 -0.000547939 -0.000980737 -0.000010342 14 6 -0.000108783 0.000123923 -0.000112038 15 6 -0.000239783 -0.000112442 -0.000284986 16 6 0.001199387 -0.000079868 0.001074917 17 6 -0.000231170 -0.001105036 -0.000317507 18 6 0.000158679 0.000378050 -0.000348372 19 6 -0.000303611 -0.000183387 0.000199699 20 1 0.000153123 -0.000139724 0.000014548 21 1 -0.000126364 -0.000002479 -0.000014265 22 1 -0.000044471 0.000110252 0.000051631 23 1 -0.000313622 0.000996786 0.000217981 24 1 0.000239602 -0.000281005 -0.000005180 25 1 -0.000067362 -0.000031443 0.000058285 26 1 -0.000147607 -0.000059919 0.000139539 27 1 -0.000330065 -0.000321181 0.000101214 28 6 -0.000727954 0.000195903 0.000654578 29 7 0.000655776 0.000094361 -0.000270655 30 7 -0.000450987 0.001219790 -0.001845980 31 6 0.000635469 -0.001324686 0.000090946 32 6 -0.000119806 0.000238963 0.000050400 33 6 0.000037919 0.000074388 0.000032343 34 6 -0.000001950 0.000001746 -0.000100280 35 6 0.000108253 -0.000212506 -0.000264532 36 6 -0.000132231 0.001391981 0.000530281 37 6 -0.000173704 -0.001211987 -0.000636053 38 6 -0.000044682 0.000114793 0.000756526 39 6 -0.000025289 -0.000119600 0.000476248 40 6 -0.000072486 -0.000144233 -0.000078752 41 6 0.000097117 0.000176017 -0.000050472 42 6 0.000113945 0.000236992 0.000380847 43 1 0.000069957 0.000018776 -0.000004959 44 1 0.000041470 0.000057627 0.000054034 45 1 -0.000020136 0.000049323 0.000064544 46 1 -0.000158157 -0.000162371 0.000218086 47 1 0.000042933 -0.000006385 0.000022246 48 1 0.000030134 -0.000053625 -0.000102941 49 1 -0.000013399 0.000037172 -0.000072275 50 1 -0.000091514 0.000322451 -0.000186326 51 6 -0.001164277 0.000119066 0.000031870 52 7 0.000723892 -0.000309114 0.000099527 53 7 -0.000425039 -0.000449576 0.001939099 54 6 0.000113119 0.000428266 0.000264769 55 6 0.000911426 -0.000448965 -0.000508026 56 6 -0.000188792 0.000721624 -0.000128651 57 6 -0.000136107 -0.000299701 0.000019822 58 6 -0.000060014 0.000208403 0.000004089 59 6 0.000303216 0.000240051 -0.000423536 60 6 -0.000678785 0.000824061 0.000123466 61 6 -0.000021922 -0.000546162 0.000674561 62 6 0.000274650 -0.001094557 -0.000169647 63 6 0.000092827 0.000091657 -0.000075568 64 6 0.000143507 -0.000090582 0.000018934 65 6 -0.000318871 -0.000465104 -0.000263425 66 1 0.000182620 0.000228523 0.000031170 67 1 -0.000137284 0.000046237 -0.000028982 68 1 -0.000189428 -0.000028535 -0.000161988 69 1 -0.000134105 -0.000131511 0.000024068 70 1 0.000052410 0.000131419 -0.000014913 71 1 -0.000017178 0.000052923 0.000065029 72 1 0.000157967 -0.000058854 0.000079958 73 1 0.000374619 -0.000180347 -0.000010140 74 7 0.000378557 0.000604192 -0.003379176 75 6 0.000100861 -0.000224624 0.001180492 76 6 0.001692243 0.000875444 0.000046816 77 6 -0.000488443 0.000094001 0.000036657 78 6 0.000156818 -0.000416444 -0.000089046 79 6 -0.000508822 -0.000584619 -0.000017887 80 6 0.000154245 0.000102923 0.000540704 81 6 -0.000400086 -0.000285531 -0.000742792 82 6 -0.000588807 -0.000705978 0.000863397 83 6 0.001300246 0.000068177 -0.000523148 84 6 -0.000619815 0.000017501 0.000153088 85 6 0.000331512 0.000262262 -0.000044046 86 6 0.000354780 0.000497660 -0.000109809 87 1 0.000005997 -0.000230999 0.000100914 88 1 -0.000028851 -0.000075754 -0.000133140 89 1 0.000027295 -0.000145801 -0.000161363 90 1 0.000505216 0.000512510 0.000545291 91 1 -0.000046987 0.000322372 -0.000197401 92 1 -0.000007537 0.000148106 0.000126736 93 1 0.000098617 0.000029392 0.000055694 94 1 -0.000052441 -0.000527255 -0.000014622 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039714 RMS 0.000594173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757885 RMS 0.000458181 Search for a local minimum. Step number 86 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 5.33D-04 DEPred=-2.91D-05 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.31D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 ITU= -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 ITU= -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00015 0.00105 0.00509 0.00627 0.00809 Eigenvalues --- 0.00940 0.01109 0.01172 0.01247 0.01408 Eigenvalues --- 0.01500 0.01622 0.01655 0.01680 0.01757 Eigenvalues --- 0.01769 0.01776 0.01807 0.01819 0.01860 Eigenvalues --- 0.01887 0.01894 0.01908 0.01913 0.01921 Eigenvalues --- 0.01935 0.01940 0.01947 0.01976 0.01980 Eigenvalues --- 0.02016 0.02018 0.02037 0.02051 0.02079 Eigenvalues --- 0.02102 0.02109 0.02116 0.02118 0.02123 Eigenvalues --- 0.02125 0.02127 0.02130 0.02141 0.02146 Eigenvalues --- 0.02149 0.02150 0.02152 0.02154 0.02155 Eigenvalues --- 0.02157 0.02158 0.02159 0.02160 0.02161 Eigenvalues --- 0.02162 0.02163 0.02166 0.02170 0.02175 Eigenvalues --- 0.02177 0.02182 0.02186 0.02190 0.02194 Eigenvalues --- 0.02194 0.02196 0.02197 0.02200 0.02201 Eigenvalues --- 0.02203 0.02206 0.02210 0.02213 0.02214 Eigenvalues --- 0.02220 0.02229 0.02248 0.02295 0.02327 Eigenvalues --- 0.02369 0.02473 0.02527 0.02614 0.02892 Eigenvalues --- 0.02978 0.03620 0.05014 0.05094 0.05555 Eigenvalues --- 0.06709 0.06799 0.09496 0.13556 0.14372 Eigenvalues --- 0.15038 0.15300 0.15514 0.15570 0.15782 Eigenvalues --- 0.15838 0.15907 0.15927 0.15987 0.15992 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16011 0.16028 0.16034 0.16055 0.16131 Eigenvalues --- 0.16771 0.18314 0.19568 0.20806 0.21413 Eigenvalues --- 0.21562 0.21859 0.21951 0.21984 0.21986 Eigenvalues --- 0.22001 0.22015 0.22116 0.22348 0.22446 Eigenvalues --- 0.22506 0.22589 0.22620 0.22650 0.22794 Eigenvalues --- 0.22871 0.22965 0.23289 0.24104 0.24248 Eigenvalues --- 0.24307 0.24405 0.24499 0.24512 0.24583 Eigenvalues --- 0.24706 0.24856 0.24894 0.24936 0.25011 Eigenvalues --- 0.25072 0.25171 0.25491 0.25803 0.25923 Eigenvalues --- 0.26420 0.27376 0.30183 0.30544 0.34507 Eigenvalues --- 0.34967 0.35285 0.35480 0.35507 0.35564 Eigenvalues --- 0.35568 0.35571 0.35572 0.35577 0.35581 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35585 Eigenvalues --- 0.35588 0.35589 0.35591 0.35599 0.35604 Eigenvalues --- 0.35604 0.35606 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35670 0.35698 0.35741 0.35777 Eigenvalues --- 0.35825 0.35953 0.36065 0.36187 0.36295 Eigenvalues --- 0.36412 0.36663 0.37142 0.37432 0.37680 Eigenvalues --- 0.39068 0.39230 0.39965 0.40083 0.40781 Eigenvalues --- 0.40890 0.40908 0.41059 0.41330 0.41800 Eigenvalues --- 0.42130 0.42190 0.42588 0.42704 0.42770 Eigenvalues --- 0.42783 0.42837 0.42875 0.42924 0.42951 Eigenvalues --- 0.43255 0.43441 0.43620 0.43750 0.43867 Eigenvalues --- 0.43944 0.44136 0.44309 0.44591 0.44614 Eigenvalues --- 0.44639 0.44666 0.44825 0.45003 0.45369 Eigenvalues --- 0.45490 0.45668 0.45986 0.46117 0.46234 Eigenvalues --- 0.46282 0.46343 0.46377 0.46491 0.46644 Eigenvalues --- 0.46872 0.46906 0.46974 0.47000 0.47003 Eigenvalues --- 0.47070 0.47103 0.47181 0.47305 0.47405 Eigenvalues --- 0.47417 0.47445 0.47567 0.47659 0.48150 Eigenvalues --- 0.48334 0.49906 0.54963 0.58183 1.29036 Eigenvalues --- 1.34640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.05806811D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 37 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26556 0.42668 0.26967 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.03810 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05458313 RMS(Int)= 0.00036681 Iteration 2 RMS(Cart)= 0.00110996 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66951 0.00093 -0.00220 0.00000 -0.00220 2.66731 R2 2.66121 0.00182 0.00464 0.00000 0.00464 2.66585 R3 2.67667 -0.00240 -0.00441 0.00000 -0.00441 2.67226 R4 2.66118 0.00043 -0.00010 0.00000 -0.00010 2.66108 R5 2.66225 -0.00064 0.00294 0.00000 0.00294 2.66519 R6 2.64331 -0.00105 -0.00219 0.00000 -0.00219 2.64112 R7 2.70333 -0.00035 -0.00032 0.00000 -0.00032 2.70301 R8 2.63785 0.00038 0.00183 0.00000 0.00183 2.63969 R9 2.66706 -0.00013 -0.00006 0.00000 -0.00006 2.66700 R10 2.65865 0.00152 0.00125 0.00000 0.00125 2.65989 R11 2.70358 -0.00037 -0.00065 0.00000 -0.00065 2.70293 R12 2.66664 -0.00025 -0.00079 0.00000 -0.00079 2.66585 R13 2.65822 0.00022 0.00073 0.00000 0.00072 2.65894 R14 2.65587 -0.00044 -0.00056 0.00000 -0.00056 2.65531 R15 2.62869 0.00048 0.00075 0.00000 0.00075 2.62944 R16 2.66584 0.00054 0.00126 0.00000 0.00126 2.66711 R17 2.62630 0.00009 0.00016 0.00000 0.00016 2.62646 R18 2.04614 -0.00036 -0.00081 0.00000 -0.00081 2.04533 R19 2.64862 -0.00002 -0.00012 0.00000 -0.00012 2.64851 R20 2.04769 0.00007 0.00010 0.00000 0.00010 2.04779 R21 2.62349 -0.00003 -0.00010 0.00000 -0.00010 2.62340 R22 2.04724 0.00006 0.00013 0.00000 0.00013 2.04737 R23 2.63850 0.00012 0.00005 0.00000 0.00005 2.63855 R24 2.04779 0.00009 0.00020 0.00000 0.00020 2.04799 R25 2.73299 0.00027 0.00077 0.00000 0.00077 2.73376 R26 2.66629 0.00049 0.00068 0.00000 0.00068 2.66697 R27 2.63857 0.00007 -0.00008 0.00000 -0.00007 2.63849 R28 2.62918 -0.00073 -0.00218 0.00000 -0.00218 2.62700 R29 2.62454 0.00083 0.00180 0.00000 0.00180 2.62634 R30 2.04170 0.00080 0.00095 0.00000 0.00095 2.04265 R31 2.64955 -0.00014 -0.00093 0.00000 -0.00093 2.64862 R32 2.04762 0.00003 0.00013 0.00000 0.00013 2.04775 R33 2.62302 0.00026 0.00089 0.00000 0.00089 2.62391 R34 2.04728 0.00008 0.00015 0.00000 0.00015 2.04743 R35 2.04782 0.00008 0.00015 0.00000 0.00015 2.04797 R36 2.17580 0.00032 0.00014 0.00000 0.00014 2.17594 R37 2.64875 0.00014 -0.00052 0.00000 -0.00052 2.64823 R38 2.64496 0.00089 0.00243 0.00000 0.00243 2.64738 R39 2.62760 0.00048 0.00077 0.00000 0.00077 2.62837 R40 2.66999 -0.00006 -0.00023 0.00000 -0.00022 2.66976 R41 2.62710 0.00009 0.00008 0.00000 0.00008 2.62718 R42 2.04562 0.00017 0.00030 0.00000 0.00030 2.04592 R43 2.64935 -0.00002 0.00004 0.00000 0.00004 2.64939 R44 2.04763 0.00008 0.00018 0.00000 0.00018 2.04781 R45 2.62435 0.00013 0.00001 0.00000 0.00001 2.62437 R46 2.04722 0.00008 0.00015 0.00000 0.00015 2.04737 R47 2.63813 0.00034 0.00061 0.00000 0.00061 2.63874 R48 2.04799 0.00005 0.00010 0.00000 0.00010 2.04809 R49 2.73543 0.00029 0.00038 0.00000 0.00038 2.73581 R50 2.66913 0.00020 0.00025 0.00000 0.00025 2.66938 R51 2.63829 0.00027 0.00054 0.00000 0.00054 2.63882 R52 2.62721 0.00075 0.00117 0.00000 0.00117 2.62838 R53 2.62715 0.00002 0.00002 0.00000 0.00002 2.62717 R54 2.04560 0.00022 0.00035 0.00000 0.00035 2.04595 R55 2.64925 0.00013 0.00014 0.00000 0.00014 2.64939 R56 2.04773 0.00004 0.00011 0.00000 0.00011 2.04784 R57 2.62480 -0.00006 -0.00028 0.00000 -0.00028 2.62451 R58 2.04728 0.00005 0.00010 0.00000 0.00010 2.04739 R59 2.04793 0.00007 0.00015 0.00000 0.00015 2.04808 R60 2.17595 0.00013 0.00003 0.00000 0.00003 2.17598 R61 2.66151 -0.00084 -0.00475 0.00000 -0.00475 2.65676 R62 2.66281 -0.00149 -0.00255 0.00000 -0.00255 2.66026 R63 2.62886 -0.00072 -0.00191 0.00000 -0.00191 2.62695 R64 2.66652 0.00073 0.00091 0.00000 0.00091 2.66743 R65 2.62607 0.00041 0.00070 0.00000 0.00070 2.62678 R66 2.04154 0.00029 0.00059 0.00000 0.00059 2.04213 R67 2.64789 0.00011 0.00015 0.00000 0.00015 2.64804 R68 2.04753 0.00006 0.00021 0.00000 0.00021 2.04774 R69 2.62303 0.00022 0.00083 0.00000 0.00083 2.62385 R70 2.04724 0.00008 0.00017 0.00000 0.00017 2.04741 R71 2.63777 0.00005 0.00043 0.00000 0.00043 2.63820 R72 2.04774 0.00011 0.00023 0.00000 0.00023 2.04798 R73 2.73414 0.00003 -0.00021 0.00000 -0.00021 2.73393 R74 2.66391 0.00004 0.00238 0.00000 0.00239 2.66630 R75 2.63871 -0.00011 -0.00011 0.00000 -0.00011 2.63859 R76 2.62869 -0.00005 0.00069 0.00000 0.00069 2.62938 R77 2.62631 0.00013 0.00032 0.00000 0.00032 2.62663 R78 2.04620 0.00002 -0.00070 0.00000 -0.00070 2.04549 R79 2.64825 0.00022 0.00006 0.00000 0.00006 2.64831 R80 2.04765 0.00004 0.00012 0.00000 0.00012 2.04777 R81 2.62334 0.00026 0.00008 0.00000 0.00008 2.62342 R82 2.04721 0.00006 0.00015 0.00000 0.00015 2.04736 R83 2.04772 0.00009 0.00025 0.00000 0.00025 2.04798 R84 2.65906 -0.00031 -0.00100 0.00000 -0.00100 2.65806 R85 2.66368 -0.00181 -0.00521 0.00000 -0.00521 2.65848 R86 2.62887 -0.00001 -0.00004 0.00000 -0.00005 2.62882 R87 2.66650 0.00042 0.00073 0.00000 0.00073 2.66723 R88 2.62485 0.00049 0.00112 0.00000 0.00112 2.62597 R89 2.04256 0.00002 0.00024 0.00000 0.00024 2.04279 R90 2.64775 0.00037 0.00041 0.00000 0.00041 2.64817 R91 2.04768 0.00005 0.00018 0.00000 0.00018 2.04786 R92 2.62214 0.00039 0.00071 0.00000 0.00072 2.62286 R93 2.04745 0.00002 0.00007 0.00000 0.00007 2.04752 R94 2.63806 0.00020 0.00053 0.00000 0.00053 2.63859 R95 2.04784 0.00014 0.00027 0.00000 0.00027 2.04811 R96 2.72801 0.00132 0.00299 0.00000 0.00299 2.73100 R97 2.66771 -0.00042 0.00017 0.00000 0.00018 2.66789 R98 2.63878 -0.00006 0.00010 0.00000 0.00010 2.63887 R99 2.62725 0.00036 0.00054 0.00000 0.00054 2.62779 R100 2.62584 0.00024 0.00035 0.00000 0.00035 2.62619 R101 2.04245 0.00039 0.00007 0.00000 0.00007 2.04252 R102 2.64860 -0.00002 -0.00011 0.00000 -0.00011 2.64849 R103 2.04770 0.00006 0.00019 0.00000 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0.00000 0.00141 -0.00128 D115 0.02598 -0.00028 -0.01379 0.00000 -0.01378 0.01219 D116 -3.11752 -0.00015 -0.00906 0.00000 -0.00905 -3.12657 D117 0.00541 -0.00003 -0.00150 0.00000 -0.00150 0.00391 D118 -3.13832 -0.00004 -0.00112 0.00000 -0.00112 -3.13944 D119 -3.13234 -0.00008 -0.00368 0.00000 -0.00368 -3.13602 D120 0.00712 -0.00009 -0.00330 0.00000 -0.00330 0.00381 D121 0.00844 -0.00012 -0.00466 0.00000 -0.00465 0.00379 D122 -3.13719 -0.00007 -0.00359 0.00000 -0.00359 -3.14078 D123 -3.13101 -0.00010 -0.00503 0.00000 -0.00503 -3.13604 D124 0.00655 -0.00005 -0.00397 0.00000 -0.00397 0.00258 D125 -0.00528 0.00006 0.00165 0.00000 0.00165 -0.00363 D126 3.13178 0.00007 0.00363 0.00000 0.00363 3.13541 D127 3.14036 0.00001 0.00058 0.00000 0.00058 3.14095 D128 -0.00576 0.00002 0.00257 0.00000 0.00257 -0.00319 D129 -0.01132 0.00013 0.00724 0.00000 0.00724 -0.00408 D130 3.13279 -0.00004 0.00099 0.00000 0.00099 3.13377 D131 3.13480 0.00012 0.00525 0.00000 0.00525 3.14005 D132 -0.00428 -0.00004 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-0.00973 0.00000 -0.00973 3.12578 D169 3.11684 -0.00020 0.00007 0.00000 0.00007 3.11691 D170 -0.01635 -0.00007 -0.00526 0.00000 -0.00526 -0.02161 D171 0.03682 0.00020 -0.00421 0.00000 -0.00421 0.03261 D172 -3.09637 0.00033 -0.00954 0.00000 -0.00955 -3.10592 D173 -3.12967 0.00005 0.00023 0.00000 0.00023 -3.12943 D174 -0.01997 0.00008 0.00096 0.00000 0.00096 -0.01900 D175 -0.03804 -0.00029 0.00349 0.00000 0.00348 -0.03456 D176 3.07166 -0.00026 0.00422 0.00000 0.00421 3.07587 D177 -0.01129 0.00001 0.00222 0.00000 0.00222 -0.00907 D178 3.13303 0.00007 0.00280 0.00000 0.00281 3.13584 D179 3.12201 -0.00012 0.00747 0.00000 0.00746 3.12948 D180 -0.01685 -0.00005 0.00805 0.00000 0.00805 -0.00880 D181 -0.01330 -0.00014 0.00062 0.00000 0.00062 -0.01268 D182 3.13913 0.00002 0.00126 0.00000 0.00126 3.14039 D183 3.12555 -0.00020 0.00003 0.00000 0.00003 3.12558 D184 -0.00520 -0.00005 0.00068 0.00000 0.00068 -0.00453 D185 0.01244 0.00005 -0.00142 0.00000 -0.00142 0.01102 D186 -3.11948 0.00016 -0.00056 0.00000 -0.00056 -3.12004 D187 -3.14002 -0.00010 -0.00207 0.00000 -0.00207 3.14110 D188 0.01124 0.00001 -0.00121 0.00000 -0.00121 0.01004 D189 0.01255 0.00014 -0.00064 0.00000 -0.00064 0.01190 D190 -3.08731 0.00011 -0.00146 0.00000 -0.00146 -3.08877 D191 -3.13870 0.00003 -0.00151 0.00000 -0.00151 -3.14020 D192 0.04463 0.00000 -0.00232 0.00000 -0.00232 0.04231 D193 0.00203 -0.00022 -0.00480 0.00000 -0.00481 -0.00277 D194 -3.13404 -0.00023 -0.00338 0.00000 -0.00338 -3.13742 D195 3.10570 -0.00019 -0.00411 0.00000 -0.00411 3.10159 D196 -0.03038 -0.00021 -0.00268 0.00000 -0.00268 -0.03306 D197 0.01664 0.00028 0.00685 0.00000 0.00685 0.02349 D198 3.13736 -0.00024 0.00989 0.00000 0.00989 -3.13594 D199 -3.12959 0.00030 0.00567 0.00000 0.00567 -3.12392 D200 -0.00887 -0.00022 0.00871 0.00000 0.00871 -0.00016 D201 3.13267 0.00018 -0.00366 0.00000 -0.00366 3.12901 D202 -0.01230 0.00016 0.00078 0.00000 0.00078 -0.01153 D203 -0.00286 0.00016 -0.00210 0.00000 -0.00209 -0.00495 D204 3.13536 0.00014 0.00234 0.00000 0.00234 3.13770 D205 3.13140 -0.00049 -0.00579 0.00000 -0.00578 3.12562 D206 -0.01432 -0.00028 -0.00227 0.00000 -0.00227 -0.01659 D207 0.01548 0.00012 -0.00955 0.00000 -0.00955 0.00593 D208 -3.13024 0.00032 -0.00603 0.00000 -0.00603 -3.13627 D209 -0.01078 0.00005 0.00407 0.00000 0.00407 -0.00671 D210 3.12760 0.00017 0.00698 0.00000 0.00697 3.13457 D211 3.13490 -0.00016 0.00059 0.00000 0.00059 3.13549 D212 -0.00991 -0.00004 0.00349 0.00000 0.00349 -0.00642 D213 -0.00055 -0.00009 0.00228 0.00000 0.00228 0.00173 D214 3.14054 0.00003 0.00216 0.00000 0.00216 -3.14048 D215 -3.13891 -0.00021 -0.00064 0.00000 -0.00064 -3.13955 D216 0.00218 -0.00009 -0.00076 0.00000 -0.00076 0.00142 D217 0.00746 -0.00001 -0.00324 0.00000 -0.00324 0.00422 D218 -3.13074 0.00001 -0.00769 0.00000 -0.00769 -3.13843 D219 -3.13363 -0.00014 -0.00312 0.00000 -0.00312 -3.13676 D220 0.01135 -0.00012 -0.00757 0.00000 -0.00758 0.00378 D221 0.04919 0.00017 -0.00852 0.00000 -0.00854 0.04065 D222 3.14009 0.00031 -0.00180 0.00000 -0.00182 3.13827 D223 -3.09934 0.00017 0.00118 0.00000 0.00118 -3.09816 D224 -0.00845 0.00031 0.00790 0.00000 0.00790 -0.00054 D225 -3.13741 -0.00037 -0.00164 0.00000 -0.00166 -3.13907 D226 0.04757 -0.00040 -0.00752 0.00000 -0.00754 0.04003 D227 0.01107 -0.00038 -0.01134 0.00000 -0.01134 -0.00027 D228 -3.08714 -0.00040 -0.01722 0.00000 -0.01722 -3.10436 D229 3.11303 0.00010 0.00333 0.00000 0.00333 3.11636 D230 -0.00477 -0.00009 -0.00959 0.00000 -0.00959 -0.01435 D231 0.02747 -0.00002 -0.00396 0.00000 -0.00395 0.02352 D232 -3.09032 -0.00021 -0.01688 0.00000 -0.01687 -3.10720 D233 -3.11934 -0.00017 -0.00419 0.00000 -0.00419 -3.12353 D234 0.00266 -0.00013 -0.00153 0.00000 -0.00154 0.00113 D235 -0.02326 -0.00007 0.00166 0.00000 0.00165 -0.02160 D236 3.09874 -0.00003 0.00432 0.00000 0.00431 3.10305 D237 -0.01154 0.00008 0.00260 0.00000 0.00260 -0.00894 D238 3.13559 0.00002 0.00082 0.00000 0.00082 3.13641 D239 3.10650 0.00027 0.01539 0.00000 0.01540 3.12190 D240 -0.02955 0.00021 0.01361 0.00000 0.01361 -0.01594 D241 -0.00888 -0.00004 0.00113 0.00000 0.00113 -0.00775 D242 3.13696 0.00007 0.00334 0.00000 0.00334 3.14030 D243 3.12715 0.00002 0.00292 0.00000 0.00292 3.13008 D244 -0.01020 0.00012 0.00514 0.00000 0.00514 -0.00506 D245 0.01336 -0.00004 -0.00345 0.00000 -0.00345 0.00991 D246 -3.12788 0.00011 0.00035 0.00000 0.00035 -3.12753 D247 -3.13249 -0.00015 -0.00567 0.00000 -0.00567 -3.13816 D248 0.00945 -0.00000 -0.00187 0.00000 -0.00187 0.00758 D249 0.00235 0.00009 0.00204 0.00000 0.00204 0.00439 D250 -3.11364 0.00004 -0.00138 0.00000 -0.00137 -3.11501 D251 -3.13959 -0.00006 -0.00175 0.00000 -0.00175 -3.14134 D252 0.02761 -0.00011 -0.00517 0.00000 -0.00517 0.02244 D253 0.00411 -0.00011 -0.00538 0.00000 -0.00538 -0.00127 D254 3.12191 0.00002 0.00249 0.00000 0.00248 3.12439 D255 3.12245 -0.00007 -0.00229 0.00000 -0.00230 3.12016 D256 -0.04293 0.00006 0.00558 0.00000 0.00556 -0.03737 D257 -0.00936 0.00030 0.01032 0.00000 0.01032 0.00096 D258 3.09337 0.00025 0.01539 0.00000 0.01538 3.10875 D259 -3.13082 0.00017 0.00360 0.00000 0.00359 -3.12723 D260 -0.02809 0.00012 0.00867 0.00000 0.00865 -0.01943 D261 -3.11148 -0.00013 -0.00928 0.00000 -0.00928 -3.12076 D262 0.02894 -0.00022 -0.01121 0.00000 -0.01121 0.01774 D263 0.00387 0.00002 -0.00058 0.00000 -0.00058 0.00329 D264 -3.13889 -0.00007 -0.00251 0.00000 -0.00251 -3.14140 D265 3.12564 -0.00018 -0.00388 0.00000 -0.00387 3.12177 D266 0.00288 -0.00036 -0.01257 0.00000 -0.01257 -0.00969 D267 0.03203 -0.00018 -0.01028 0.00000 -0.01027 0.02176 D268 -3.09073 -0.00036 -0.01897 0.00000 -0.01897 -3.10970 D269 -0.01277 0.00011 0.00414 0.00000 0.00414 -0.00863 D270 3.13133 0.00013 0.00470 0.00000 0.00470 3.13603 D271 3.11028 0.00028 0.01267 0.00000 0.01267 3.12295 D272 -0.02880 0.00030 0.01323 0.00000 0.01323 -0.01558 D273 -0.01085 0.00006 0.00382 0.00000 0.00382 -0.00703 D274 3.13748 0.00006 0.00311 0.00000 0.00311 3.14059 D275 3.12822 0.00003 0.00326 0.00000 0.00326 3.13148 D276 -0.00663 0.00003 0.00254 0.00000 0.00254 -0.00409 D277 0.01514 -0.00012 -0.00554 0.00000 -0.00554 0.00960 D278 -3.12528 -0.00003 -0.00361 0.00000 -0.00360 -3.12889 D279 -3.13322 -0.00012 -0.00482 0.00000 -0.00482 -3.13804 D280 0.00955 -0.00003 -0.00289 0.00000 -0.00289 0.00666 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.350898 0.001800 NO RMS Displacement 0.054661 0.001200 NO Predicted change in Energy=-5.155933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660417 -0.006149 -0.008327 2 6 0 -0.043094 1.199872 -0.215346 3 6 0 -1.450989 1.191096 -0.242392 4 6 0 -2.173647 0.016841 -0.013855 5 6 0 -1.471581 -1.166271 0.228155 6 6 0 -0.064461 -1.196443 0.210412 7 7 0 0.584032 -2.423203 0.464607 8 6 0 0.530189 -3.572133 -0.345859 9 6 0 -0.065246 -3.753198 -1.590358 10 6 0 0.049337 -5.003933 -2.185546 11 6 0 0.745951 -6.048148 -1.562144 12 6 0 1.340746 -5.859384 -0.322061 13 6 0 1.232211 -4.613293 0.298441 14 6 0 1.703766 -4.092122 1.562875 15 6 0 1.276682 -2.749372 1.642842 16 6 0 1.499962 -1.975845 2.776117 17 6 0 2.200042 -2.556659 3.826874 18 6 0 2.657056 -3.879669 3.754560 19 6 0 2.406758 -4.654713 2.630000 20 1 0 2.743378 -5.683810 2.583790 21 1 0 3.200354 -4.303290 4.590768 22 1 0 2.390852 -1.973572 4.720092 23 1 0 1.138826 -0.959305 2.844161 24 1 0 1.880995 -6.665926 0.159746 25 1 0 0.818434 -7.010577 -2.054357 26 1 0 -0.410975 -5.170887 -3.152253 27 1 0 -0.601585 -2.953778 -2.085063 28 6 0 -2.206154 -2.344483 0.571745 29 7 0 -2.802133 -3.283688 0.869341 30 7 0 -3.584884 0.025279 -0.025908 31 6 0 -4.408957 0.440078 1.028949 32 6 0 -4.055743 0.912333 2.288610 33 6 0 -5.086001 1.249979 3.158866 34 6 0 -6.430478 1.115781 2.784744 35 6 0 -6.773359 0.634551 1.527966 36 6 0 -5.757191 0.288225 0.635059 37 6 0 -5.748778 -0.238252 -0.713520 38 6 0 -4.395820 -0.391249 -1.089631 39 6 0 -4.026235 -0.870983 -2.341751 40 6 0 -5.045059 -1.212140 -3.224003 41 6 0 -6.394244 -1.074816 -2.868421 42 6 0 -6.753314 -0.587851 -1.618305 43 1 0 -7.797451 -0.479492 -1.348762 44 1 0 -7.163685 -1.350787 -3.579492 45 1 0 -4.788002 -1.591225 -4.206123 46 1 0 -2.986120 -0.976284 -2.623251 47 1 0 -7.813926 0.526909 1.244653 48 1 0 -7.209095 1.388713 3.486932 49 1 0 -4.841694 1.622764 4.146615 50 1 0 -3.019485 1.013447 2.585400 51 6 0 -2.166082 2.382280 -0.582519 52 7 0 -2.745695 3.331738 -0.879978 53 7 0 0.624656 2.424207 -0.425643 54 6 0 1.349613 2.783680 -1.575324 55 6 0 1.605603 2.045231 -2.724936 56 6 0 2.334286 2.657053 -3.738286 57 6 0 2.788045 3.977031 -3.614402 58 6 0 2.506452 4.717614 -2.474170 59 6 0 1.774559 4.123364 -1.444495 60 6 0 1.269182 4.608712 -0.178764 61 6 0 0.550932 3.550035 0.416283 62 6 0 -0.073474 3.693708 1.651392 63 6 0 0.025802 4.926332 2.286023 64 6 0 0.735842 5.988593 1.710317 65 6 0 1.361534 5.836099 0.480478 66 1 0 1.913181 6.656363 0.036238 67 1 0 0.794722 6.936356 2.231918 68 1 0 -0.457669 5.064848 3.245881 69 1 0 -0.620387 2.879989 2.110085 70 1 0 2.840635 5.744892 -2.387469 71 1 0 3.354669 4.425148 -4.421853 72 1 0 2.551227 2.099863 -4.642001 73 1 0 1.250347 1.030516 -2.834223 74 7 0 2.074261 -0.023669 -0.028700 75 6 0 2.875334 -0.667525 -0.989019 76 6 0 2.501197 -1.374573 -2.127131 77 6 0 3.508769 -1.891865 -2.932241 78 6 0 4.861631 -1.702068 -2.619954 79 6 0 5.230043 -0.978779 -1.494100 80 6 0 4.233321 -0.452690 -0.669852 81 6 0 4.265863 0.350980 0.530818 82 6 0 2.926379 0.599667 0.901057 83 6 0 2.613931 1.320835 2.048212 84 6 0 3.664418 1.816005 2.811495 85 6 0 4.999501 1.591112 2.449226 86 6 0 5.306856 0.854680 1.313530 87 1 0 6.338764 0.669914 1.038445 88 1 0 5.795760 1.991611 3.065278 89 1 0 3.441943 2.385134 3.706476 90 1 0 1.589822 1.488370 2.350509 91 1 0 6.276126 -0.820479 -1.258944 92 1 0 5.623819 -2.119152 -3.267325 93 1 0 3.238535 -2.450047 -3.820928 94 1 0 1.462185 -1.513853 -2.390978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532556 0.0437518 0.0331902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.1402528011 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.1221614716 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.69D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999979 -0.005312 -0.003715 0.000214 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160878987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 4572 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-14 for 5975 5930. Error on total polarization charges = 0.09883 SCF Done: E(RB3LYP) = -2482.49738307 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068839 0.000125603 0.000443445 2 6 0.000042439 0.000379597 -0.000430243 3 6 0.000422676 -0.000091866 0.000100818 4 6 -0.000003208 0.000125545 0.000220896 5 6 0.000296015 -0.000127311 -0.000110556 6 6 0.000208249 -0.000667799 -0.000181427 7 7 -0.000315131 0.000450204 -0.000064876 8 6 0.000052188 -0.000024264 -0.000173679 9 6 0.000134821 0.000092812 0.000021580 10 6 0.000035629 -0.000001039 0.000038213 11 6 0.000033302 -0.000000476 -0.000029370 12 6 -0.000069604 0.000088075 0.000110347 13 6 -0.000105395 -0.000221189 -0.000013711 14 6 -0.000006533 0.000004327 -0.000017019 15 6 -0.000091592 -0.000050059 -0.000043744 16 6 0.000226508 -0.000005314 0.000250521 17 6 -0.000050724 -0.000259898 -0.000078903 18 6 0.000041067 0.000085831 -0.000082666 19 6 -0.000075426 -0.000044019 0.000057121 20 1 0.000038765 -0.000033012 0.000011747 21 1 -0.000029894 -0.000005990 0.000003609 22 1 -0.000009978 0.000022545 0.000016682 23 1 -0.000023288 0.000388940 -0.000028090 24 1 0.000059315 -0.000060012 0.000001812 25 1 -0.000015175 -0.000004013 0.000022411 26 1 -0.000034660 -0.000008327 0.000038308 27 1 -0.000068334 -0.000060598 0.000035096 28 6 -0.000217590 -0.000006886 0.000134998 29 7 0.000152238 0.000070537 -0.000050000 30 7 -0.000215949 0.000285436 -0.000471635 31 6 0.000199159 -0.000275926 0.000010981 32 6 -0.000015467 0.000050825 0.000023819 33 6 0.000002571 0.000016141 0.000006879 34 6 0.000000575 -0.000008833 -0.000030679 35 6 0.000029800 -0.000062550 -0.000061600 36 6 -0.000061054 0.000381531 0.000134945 37 6 -0.000061819 -0.000333392 -0.000155442 38 6 0.000029693 -0.000014278 0.000206956 39 6 0.000010297 -0.000021074 0.000122431 40 6 -0.000022722 -0.000033055 -0.000021734 41 6 0.000026275 0.000055708 -0.000010992 42 6 0.000029424 0.000071738 0.000090239 43 1 0.000014851 0.000007425 -0.000004879 44 1 0.000009528 0.000015178 0.000009858 45 1 -0.000006083 0.000017849 0.000013160 46 1 -0.000042580 -0.000020212 0.000049607 47 1 0.000007216 -0.000003082 0.000006801 48 1 0.000005092 -0.000011398 -0.000025027 49 1 -0.000006055 0.000006114 -0.000017014 50 1 -0.000019990 0.000066741 -0.000041722 51 6 -0.000288778 0.000070924 0.000005626 52 7 0.000161482 -0.000112277 -0.000007159 53 7 -0.000148053 -0.000158928 0.000655781 54 6 -0.000007040 0.000119080 0.000077777 55 6 0.000173467 -0.000081688 -0.000185205 56 6 -0.000024373 0.000154094 -0.000068901 57 6 -0.000040173 -0.000043914 0.000022596 58 6 -0.000047433 0.000044443 0.000000642 59 6 0.000120361 0.000058271 -0.000115313 60 6 -0.000161342 0.000162685 0.000020522 61 6 0.000024741 -0.000104630 0.000148515 62 6 0.000043056 -0.000244292 -0.000041831 63 6 0.000024973 0.000019833 -0.000014565 64 6 0.000034113 -0.000014507 -0.000003510 65 6 -0.000072216 -0.000098446 -0.000068233 66 1 0.000043803 0.000050646 0.000006518 67 1 -0.000038714 0.000005688 -0.000013939 68 1 -0.000046536 -0.000018997 -0.000039042 69 1 -0.000032971 0.000012040 -0.000043776 70 1 0.000015859 0.000035946 -0.000015835 71 1 -0.000001888 0.000021719 0.000009841 72 1 0.000046943 -0.000018152 0.000012417 73 1 0.000072090 -0.000235833 -0.000003605 74 7 0.000117283 0.000129098 -0.000788220 75 6 0.000052205 -0.000054470 0.000301878 76 6 0.000373534 0.000124802 -0.000043100 77 6 -0.000100101 0.000035840 0.000006633 78 6 0.000023155 -0.000104516 -0.000019673 79 6 -0.000136802 -0.000156872 -0.000013829 80 6 0.000068889 0.000024881 0.000127212 81 6 -0.000102137 -0.000076431 -0.000166248 82 6 -0.000104682 -0.000162642 0.000202169 83 6 0.000297761 0.000023277 -0.000114006 84 6 -0.000144432 -0.000008028 0.000035403 85 6 0.000072918 0.000065681 -0.000005210 86 6 0.000093375 0.000137275 -0.000011305 87 1 0.000004100 -0.000062610 0.000021628 88 1 -0.000008620 -0.000026440 -0.000033316 89 1 0.000008241 -0.000042002 -0.000039079 90 1 0.000114419 0.000134177 0.000129070 91 1 -0.000010181 0.000082687 -0.000047066 92 1 -0.000001193 0.000041242 0.000032701 93 1 0.000029830 0.000014067 0.000015938 94 1 0.000030470 -0.000095546 0.000030828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068839 RMS 0.000155301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684379 RMS 0.000104418 Search for a local minimum. Step number 87 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -5.01D-04 DEPred=-5.16D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4090D-02 5.0677D-01 Trust test= 9.72D-01 RLast= 1.69D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 ITU= -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 ITU= -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 ITU= 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00047 0.00269 0.00509 0.00674 0.00777 Eigenvalues --- 0.01007 0.01161 0.01239 0.01346 0.01462 Eigenvalues --- 0.01542 0.01605 0.01683 0.01699 0.01757 Eigenvalues --- 0.01771 0.01779 0.01805 0.01843 0.01868 Eigenvalues --- 0.01887 0.01898 0.01907 0.01919 0.01926 Eigenvalues --- 0.01943 0.01944 0.01951 0.01971 0.01980 Eigenvalues --- 0.02014 0.02017 0.02043 0.02058 0.02074 Eigenvalues --- 0.02101 0.02109 0.02116 0.02119 0.02121 Eigenvalues --- 0.02125 0.02126 0.02127 0.02143 0.02146 Eigenvalues --- 0.02150 0.02151 0.02152 0.02154 0.02155 Eigenvalues --- 0.02157 0.02158 0.02159 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02167 0.02172 0.02176 Eigenvalues --- 0.02178 0.02181 0.02184 0.02187 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02198 0.02202 Eigenvalues --- 0.02205 0.02206 0.02211 0.02212 0.02213 Eigenvalues --- 0.02219 0.02222 0.02257 0.02274 0.02316 Eigenvalues --- 0.02390 0.02455 0.02524 0.02701 0.02954 Eigenvalues --- 0.03028 0.03801 0.05015 0.05090 0.05727 Eigenvalues --- 0.06730 0.07154 0.10244 0.13599 0.14648 Eigenvalues --- 0.15081 0.15347 0.15525 0.15676 0.15743 Eigenvalues --- 0.15873 0.15902 0.15935 0.15988 0.15991 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16026 0.16038 0.16075 0.16135 Eigenvalues --- 0.17154 0.18697 0.19658 0.20841 0.21540 Eigenvalues --- 0.21647 0.21891 0.21923 0.21981 0.21993 Eigenvalues --- 0.22001 0.22016 0.22067 0.22350 0.22498 Eigenvalues --- 0.22554 0.22601 0.22627 0.22688 0.22758 Eigenvalues --- 0.22863 0.23088 0.23286 0.23679 0.24298 Eigenvalues --- 0.24326 0.24433 0.24464 0.24502 0.24550 Eigenvalues --- 0.24602 0.24778 0.24922 0.24958 0.25020 Eigenvalues --- 0.25042 0.25113 0.25532 0.25810 0.26309 Eigenvalues --- 0.26495 0.27620 0.29810 0.30826 0.34449 Eigenvalues --- 0.34963 0.35101 0.35403 0.35556 0.35564 Eigenvalues --- 0.35569 0.35572 0.35575 0.35579 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35587 Eigenvalues --- 0.35588 0.35591 0.35592 0.35601 0.35604 Eigenvalues --- 0.35604 0.35605 0.35609 0.35610 0.35610 Eigenvalues --- 0.35611 0.35625 0.35700 0.35708 0.35774 Eigenvalues --- 0.35824 0.35928 0.36079 0.36180 0.36320 Eigenvalues --- 0.36432 0.36720 0.37272 0.37516 0.37832 Eigenvalues --- 0.39045 0.39345 0.40000 0.40370 0.40662 Eigenvalues --- 0.40887 0.40948 0.41019 0.41263 0.41772 Eigenvalues --- 0.41994 0.42197 0.42609 0.42744 0.42780 Eigenvalues --- 0.42824 0.42848 0.42900 0.42918 0.42973 Eigenvalues --- 0.43215 0.43446 0.43649 0.43762 0.43948 Eigenvalues --- 0.44085 0.44114 0.44364 0.44578 0.44613 Eigenvalues --- 0.44652 0.44677 0.44961 0.45057 0.45486 Eigenvalues --- 0.45594 0.45688 0.46043 0.46172 0.46253 Eigenvalues --- 0.46272 0.46322 0.46409 0.46481 0.46563 Eigenvalues --- 0.46693 0.46905 0.46975 0.46994 0.47009 Eigenvalues --- 0.47037 0.47108 0.47156 0.47301 0.47394 Eigenvalues --- 0.47411 0.47445 0.47558 0.47630 0.47969 Eigenvalues --- 0.48346 0.50921 0.55416 0.60928 1.32008 Eigenvalues --- 1.34641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.60790537D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.17552 0.00000 0.25965 0.17251 0.21763 En-DIIS coefs: 0.00000 0.00000 0.00000 0.17470 0.00000 Iteration 1 RMS(Cart)= 0.01575680 RMS(Int)= 0.00002938 Iteration 2 RMS(Cart)= 0.00009040 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 0.00013 -0.00048 0.00000 -0.00048 2.66683 R2 2.66585 0.00030 0.00137 0.00000 0.00137 2.66722 R3 2.67226 -0.00068 -0.00125 0.00000 -0.00125 2.67101 R4 2.66108 0.00014 -0.00008 0.00000 -0.00008 2.66100 R5 2.66519 -0.00023 0.00094 0.00000 0.00094 2.66613 R6 2.64112 -0.00019 -0.00066 0.00000 -0.00066 2.64046 R7 2.70301 -0.00010 -0.00014 0.00000 -0.00014 2.70287 R8 2.63969 0.00018 0.00066 0.00000 0.00066 2.64034 R9 2.66700 -0.00009 -0.00003 0.00000 -0.00003 2.66696 R10 2.65989 0.00031 0.00012 0.00000 0.00012 2.66002 R11 2.70293 -0.00011 -0.00026 0.00000 -0.00026 2.70266 R12 2.66585 -0.00019 -0.00037 0.00000 -0.00037 2.66548 R13 2.65894 0.00003 0.00010 0.00000 0.00010 2.65905 R14 2.65531 -0.00012 -0.00018 0.00000 -0.00018 2.65513 R15 2.62944 0.00012 0.00021 0.00000 0.00021 2.62965 R16 2.66711 0.00009 0.00032 0.00000 0.00032 2.66742 R17 2.62646 0.00002 0.00009 0.00000 0.00009 2.62655 R18 2.04533 -0.00006 -0.00013 0.00000 -0.00013 2.04520 R19 2.64851 -0.00000 -0.00001 0.00000 -0.00001 2.64850 R20 2.04779 0.00002 0.00004 0.00000 0.00004 2.04783 R21 2.62340 0.00002 0.00002 0.00000 0.00002 2.62341 R22 2.04737 0.00001 0.00005 0.00000 0.00005 2.04741 R23 2.63855 0.00004 0.00002 0.00000 0.00002 2.63858 R24 2.04799 0.00002 0.00007 0.00000 0.00007 2.04806 R25 2.73376 0.00011 0.00025 0.00000 0.00025 2.73401 R26 2.66697 0.00014 0.00022 0.00000 0.00023 2.66720 R27 2.63849 -0.00000 -0.00001 0.00000 -0.00001 2.63849 R28 2.62700 -0.00003 -0.00056 0.00000 -0.00056 2.62643 R29 2.62634 0.00020 0.00052 0.00000 0.00052 2.62686 R30 2.04265 0.00036 0.00049 0.00000 0.00049 2.04315 R31 2.64862 -0.00001 -0.00019 0.00000 -0.00019 2.64842 R32 2.04775 0.00000 0.00005 0.00000 0.00005 2.04780 R33 2.62391 0.00008 0.00025 0.00000 0.00025 2.62417 R34 2.04743 0.00002 0.00006 0.00000 0.00006 2.04749 R35 2.04797 0.00002 0.00006 0.00000 0.00006 2.04803 R36 2.17594 0.00003 0.00006 0.00000 0.00006 2.17600 R37 2.64823 0.00005 -0.00019 0.00000 -0.00019 2.64804 R38 2.64738 0.00026 0.00072 0.00000 0.00072 2.64810 R39 2.62837 0.00009 0.00020 0.00000 0.00020 2.62857 R40 2.66976 -0.00004 -0.00007 0.00000 -0.00007 2.66969 R41 2.62718 0.00001 0.00001 0.00000 0.00001 2.62719 R42 2.04592 0.00004 0.00008 0.00000 0.00008 2.04600 R43 2.64939 -0.00000 0.00002 0.00000 0.00002 2.64941 R44 2.04781 0.00002 0.00007 0.00000 0.00007 2.04787 R45 2.62437 0.00003 0.00001 0.00000 0.00001 2.62437 R46 2.04737 0.00002 0.00005 0.00000 0.00005 2.04742 R47 2.63874 0.00007 0.00019 0.00000 0.00019 2.63893 R48 2.04809 0.00001 0.00004 0.00000 0.00004 2.04814 R49 2.73581 0.00007 0.00007 0.00000 0.00007 2.73587 R50 2.66938 0.00002 0.00007 0.00000 0.00007 2.66945 R51 2.63882 0.00006 0.00014 0.00000 0.00014 2.63896 R52 2.62838 0.00017 0.00030 0.00000 0.00030 2.62868 R53 2.62717 -0.00000 -0.00000 0.00000 -0.00000 2.62717 R54 2.04595 0.00006 0.00011 0.00000 0.00011 2.04606 R55 2.64939 0.00003 0.00006 0.00000 0.00006 2.64945 R56 2.04784 0.00001 0.00004 0.00000 0.00004 2.04788 R57 2.62451 -0.00002 -0.00009 0.00000 -0.00009 2.62442 R58 2.04739 0.00001 0.00004 0.00000 0.00004 2.04742 R59 2.04808 0.00002 0.00006 0.00000 0.00006 2.04814 R60 2.17598 -0.00001 0.00002 0.00000 0.00002 2.17600 R61 2.65676 -0.00031 -0.00132 0.00000 -0.00132 2.65544 R62 2.66026 -0.00027 -0.00064 0.00000 -0.00064 2.65963 R63 2.62695 -0.00017 -0.00078 0.00000 -0.00078 2.62618 R64 2.66743 0.00014 0.00020 0.00000 0.00020 2.66763 R65 2.62678 0.00008 0.00015 0.00000 0.00015 2.62693 R66 2.04213 0.00025 0.00006 0.00000 0.00006 2.04218 R67 2.64804 0.00008 0.00014 0.00000 0.00014 2.64818 R68 2.04774 0.00001 0.00008 0.00000 0.00008 2.04782 R69 2.62385 0.00007 0.00020 0.00000 0.00020 2.62405 R70 2.04741 0.00002 0.00006 0.00000 0.00006 2.04747 R71 2.63820 0.00001 0.00016 0.00000 0.00016 2.63837 R72 2.04798 0.00003 0.00010 0.00000 0.00010 2.04807 R73 2.73393 0.00003 -0.00027 0.00000 -0.00027 2.73366 R74 2.66630 0.00001 0.00059 0.00000 0.00059 2.66689 R75 2.63859 -0.00001 -0.00003 0.00000 -0.00003 2.63856 R76 2.62938 0.00004 0.00017 0.00000 0.00017 2.62956 R77 2.62663 0.00002 0.00010 0.00000 0.00010 2.62674 R78 2.04549 -0.00001 -0.00020 0.00000 -0.00020 2.04530 R79 2.64831 0.00004 0.00005 0.00000 0.00005 2.64836 R80 2.04777 0.00001 0.00004 0.00000 0.00004 2.04781 R81 2.62342 0.00005 0.00001 0.00000 0.00001 2.62343 R82 2.04736 0.00001 0.00005 0.00000 0.00005 2.04741 R83 2.04798 0.00002 0.00009 0.00000 0.00009 2.04807 R84 2.65806 -0.00009 -0.00039 0.00000 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0.00001 -0.00010 0.00000 -0.00010 -3.12014 D187 3.14110 -0.00002 -0.00064 0.00000 -0.00064 3.14046 D188 0.01004 -0.00000 -0.00041 0.00000 -0.00041 0.00963 D189 0.01190 0.00003 -0.00010 0.00000 -0.00010 0.01180 D190 -3.08877 -0.00001 -0.00063 0.00000 -0.00063 -3.08940 D191 -3.14020 0.00001 -0.00033 0.00000 -0.00033 -3.14054 D192 0.04231 -0.00003 -0.00086 0.00000 -0.00086 0.04145 D193 -0.00277 -0.00006 -0.00152 0.00000 -0.00152 -0.00429 D194 -3.13742 -0.00007 -0.00095 0.00000 -0.00095 -3.13837 D195 3.10159 -0.00003 -0.00106 0.00000 -0.00106 3.10053 D196 -0.03306 -0.00004 -0.00048 0.00000 -0.00048 -0.03355 D197 0.02349 0.00004 0.00228 0.00000 0.00228 0.02577 D198 -3.13594 -0.00007 0.00325 0.00000 0.00325 -3.13268 D199 -3.12392 0.00006 0.00180 0.00000 0.00180 -3.12212 D200 -0.00016 -0.00005 0.00278 0.00000 0.00278 0.00261 D201 3.12901 0.00006 -0.00127 0.00000 -0.00127 3.12774 D202 -0.01153 0.00005 0.00004 0.00000 0.00004 -0.01149 D203 -0.00495 0.00004 -0.00064 0.00000 -0.00064 -0.00559 D204 3.13770 0.00003 0.00067 0.00000 0.00067 3.13837 D205 3.12562 -0.00010 -0.00177 0.00000 -0.00177 3.12384 D206 -0.01659 -0.00005 -0.00144 0.00000 -0.00144 -0.01802 D207 0.00593 0.00003 -0.00298 0.00000 -0.00298 0.00295 D208 -3.13627 0.00008 -0.00264 0.00000 -0.00264 -3.13891 D209 -0.00671 0.00001 0.00113 0.00000 0.00113 -0.00558 D210 3.13457 0.00004 0.00198 0.00000 0.00198 3.13655 D211 3.13549 -0.00004 0.00080 0.00000 0.00080 3.13629 D212 -0.00642 -0.00001 0.00165 0.00000 0.00165 -0.00477 D213 0.00173 -0.00002 0.00092 0.00000 0.00092 0.00265 D214 -3.14048 0.00001 0.00068 0.00000 0.00068 -3.13981 D215 -3.13955 -0.00005 0.00007 0.00000 0.00007 -3.13948 D216 0.00142 -0.00002 -0.00018 0.00000 -0.00018 0.00125 D217 0.00422 -0.00000 -0.00116 0.00000 -0.00116 0.00306 D218 -3.13843 0.00001 -0.00247 0.00000 -0.00247 -3.14090 D219 -3.13676 -0.00004 -0.00091 0.00000 -0.00091 -3.13766 D220 0.00378 -0.00003 -0.00222 0.00000 -0.00222 0.00156 D221 0.04065 0.00004 -0.00317 0.00000 -0.00318 0.03747 D222 3.13827 0.00009 -0.00087 0.00000 -0.00088 3.13739 D223 -3.09816 0.00003 0.00049 0.00000 0.00049 -3.09767 D224 -0.00054 0.00008 0.00279 0.00000 0.00279 0.00225 D225 -3.13907 -0.00010 0.00036 0.00000 0.00035 -3.13872 D226 0.04003 -0.00011 -0.00161 0.00000 -0.00161 0.03841 D227 -0.00027 -0.00009 -0.00336 0.00000 -0.00336 -0.00363 D228 -3.10436 -0.00010 -0.00533 0.00000 -0.00533 -3.10969 D229 3.11636 0.00002 0.00112 0.00000 0.00112 3.11748 D230 -0.01435 0.00001 -0.00323 0.00000 -0.00323 -0.01758 D231 0.02352 -0.00002 -0.00139 0.00000 -0.00139 0.02213 D232 -3.10720 -0.00003 -0.00574 0.00000 -0.00574 -3.11293 D233 -3.12353 -0.00005 -0.00129 0.00000 -0.00129 -3.12481 D234 0.00113 -0.00004 -0.00117 0.00000 -0.00117 -0.00004 D235 -0.02160 -0.00001 0.00073 0.00000 0.00073 -0.02087 D236 3.10305 -0.00000 0.00085 0.00000 0.00085 3.10390 D237 -0.00894 0.00003 0.00079 0.00000 0.00079 -0.00814 D238 3.13641 0.00002 0.00019 0.00000 0.00019 3.13659 D239 3.12190 0.00005 0.00509 0.00000 0.00509 3.12699 D240 -0.01594 0.00004 0.00449 0.00000 0.00449 -0.01146 D241 -0.00775 -0.00001 0.00049 0.00000 0.00049 -0.00726 D242 3.14030 0.00002 0.00123 0.00000 0.00123 3.14153 D243 3.13008 -0.00000 0.00110 0.00000 0.00110 3.13118 D244 -0.00506 0.00003 0.00184 0.00000 0.00184 -0.00322 D245 0.00991 -0.00001 -0.00116 0.00000 -0.00116 0.00876 D246 -3.12753 0.00003 0.00027 0.00000 0.00027 -3.12727 D247 -3.13816 -0.00005 -0.00190 0.00000 -0.00190 -3.14006 D248 0.00758 -0.00000 -0.00047 0.00000 -0.00047 0.00711 D249 0.00439 0.00002 0.00055 0.00000 0.00055 0.00494 D250 -3.11501 0.00001 0.00041 0.00000 0.00041 -3.11460 D251 -3.14134 -0.00002 -0.00087 0.00000 -0.00087 3.14097 D252 0.02244 -0.00003 -0.00101 0.00000 -0.00101 0.02143 D253 -0.00127 -0.00002 -0.00088 0.00000 -0.00088 -0.00216 D254 3.12439 0.00001 0.00086 0.00000 0.00086 3.12525 D255 3.12016 -0.00001 -0.00076 0.00000 -0.00076 3.11940 D256 -0.03737 0.00002 0.00099 0.00000 0.00099 -0.03638 D257 0.00096 0.00006 0.00261 0.00000 0.00261 0.00357 D258 3.10875 0.00006 0.00434 0.00000 0.00434 3.11309 D259 -3.12723 0.00004 0.00113 0.00000 0.00113 -3.12610 D260 -0.01943 0.00003 0.00285 0.00000 0.00285 -0.01658 D261 -3.12076 -0.00002 -0.00216 0.00000 -0.00216 -3.12292 D262 0.01774 -0.00005 -0.00298 0.00000 -0.00298 0.01476 D263 0.00329 0.00001 -0.00024 0.00000 -0.00024 0.00306 D264 -3.14140 -0.00002 -0.00105 0.00000 -0.00105 3.14074 D265 3.12177 -0.00005 -0.00117 0.00000 -0.00117 3.12060 D266 -0.00969 -0.00009 -0.00371 0.00000 -0.00372 -0.01340 D267 0.02176 -0.00005 -0.00333 0.00000 -0.00333 0.01843 D268 -3.10970 -0.00009 -0.00587 0.00000 -0.00587 -3.11557 D269 -0.00863 0.00003 0.00129 0.00000 0.00129 -0.00733 D270 3.13603 0.00004 0.00152 0.00000 0.00152 3.13755 D271 3.12295 0.00007 0.00380 0.00000 0.00380 3.12675 D272 -0.01558 0.00008 0.00402 0.00000 0.00402 -0.01156 D273 -0.00703 0.00001 0.00127 0.00000 0.00127 -0.00576 D274 3.14059 0.00002 0.00112 0.00000 0.00112 -3.14148 D275 3.13148 0.00001 0.00104 0.00000 0.00104 3.13252 D276 -0.00409 0.00001 0.00090 0.00000 0.00090 -0.00319 D277 0.00960 -0.00003 -0.00178 0.00000 -0.00178 0.00782 D278 -3.12889 -0.00000 -0.00096 0.00000 -0.00096 -3.12985 D279 -3.13804 -0.00004 -0.00163 0.00000 -0.00163 -3.13967 D280 0.00666 -0.00000 -0.00082 0.00000 -0.00082 0.00584 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.099983 0.001800 NO RMS Displacement 0.015758 0.001200 NO Predicted change in Energy=-2.035708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663260 -0.006588 -0.004163 2 6 0 -0.040664 1.199225 -0.209242 3 6 0 -1.448554 1.190727 -0.234233 4 6 0 -2.170885 0.016732 -0.005444 5 6 0 -1.468813 -1.167054 0.235256 6 6 0 -0.061660 -1.197536 0.215542 7 7 0 0.588663 -2.424534 0.462712 8 6 0 0.529591 -3.570749 -0.351322 9 6 0 -0.066077 -3.744184 -1.596922 10 6 0 0.044148 -4.992807 -2.197455 11 6 0 0.736191 -6.042320 -1.577881 12 6 0 1.331070 -5.861222 -0.336687 13 6 0 1.227227 -4.617407 0.289191 14 6 0 1.699980 -4.102694 1.555970 15 6 0 1.279077 -2.758121 1.640067 16 6 0 1.505190 -1.988762 2.775250 17 6 0 2.201166 -2.576675 3.825146 18 6 0 2.651349 -3.901735 3.749576 19 6 0 2.399016 -4.672082 2.622083 20 1 0 2.730240 -5.702838 2.573162 21 1 0 3.191950 -4.330460 4.584970 22 1 0 2.394947 -1.996731 4.719799 23 1 0 1.151728 -0.969327 2.844409 24 1 0 1.866706 -6.672633 0.142167 25 1 0 0.805532 -7.002889 -2.074218 26 1 0 -0.415280 -5.153813 -3.165615 27 1 0 -0.598320 -2.940581 -2.089114 28 6 0 -2.204341 -2.345436 0.575623 29 7 0 -2.803726 -3.283026 0.871579 30 7 0 -3.582105 0.025685 -0.017053 31 6 0 -4.407756 0.441240 1.036135 32 6 0 -4.056437 0.915239 2.295790 33 6 0 -5.088025 1.254433 3.163875 34 6 0 -6.431963 1.120706 2.787611 35 6 0 -6.772905 0.639832 1.530165 36 6 0 -5.755361 0.292910 0.638901 37 6 0 -5.744997 -0.232631 -0.710066 38 6 0 -4.391533 -0.387723 -1.083638 39 6 0 -4.020334 -0.865976 -2.336023 40 6 0 -5.038151 -1.201588 -3.221558 41 6 0 -6.387810 -1.060341 -2.869199 42 6 0 -6.748432 -0.575849 -1.618623 43 1 0 -7.792911 -0.464411 -1.351547 44 1 0 -7.156369 -1.331091 -3.583255 45 1 0 -4.779838 -1.578652 -4.204148 46 1 0 -2.979952 -0.973867 -2.615774 47 1 0 -7.813048 0.533567 1.244700 48 1 0 -7.211630 1.394039 3.488520 49 1 0 -4.845156 1.628336 4.151595 50 1 0 -3.020720 1.017131 2.594358 51 6 0 -2.163576 2.383195 -0.569674 52 7 0 -2.746375 3.332130 -0.862589 53 7 0 0.626524 2.424169 -0.421104 54 6 0 1.334828 2.791086 -1.577936 55 6 0 1.572780 2.059219 -2.735110 56 6 0 2.287489 2.676794 -3.755010 57 6 0 2.745320 3.995261 -3.629173 58 6 0 2.482030 4.728957 -2.480021 59 6 0 1.764098 4.129160 -1.443638 60 6 0 1.278491 4.605773 -0.167061 61 6 0 0.565604 3.543864 0.429416 62 6 0 -0.044048 3.680030 1.672823 63 6 0 0.067636 4.907165 2.316091 64 6 0 0.774272 5.971603 1.740157 65 6 0 1.383135 5.827427 0.500897 66 1 0 1.930149 6.650370 0.055762 67 1 0 0.843707 6.914765 2.268807 68 1 0 -0.402626 5.039366 3.283399 69 1 0 -0.588771 2.865049 2.131633 70 1 0 2.819364 5.755112 -2.391593 71 1 0 3.300427 4.447881 -4.442137 72 1 0 2.489833 2.125302 -4.665631 73 1 0 1.214906 1.045336 -2.843863 74 7 0 2.076387 -0.024636 -0.027811 75 6 0 2.871340 -0.659098 -0.999105 76 6 0 2.489016 -1.354851 -2.141368 77 6 0 3.491937 -1.865425 -2.956788 78 6 0 4.846819 -1.680672 -2.649830 79 6 0 5.222840 -0.969683 -1.518514 80 6 0 4.231232 -0.449685 -0.684141 81 6 0 4.270474 0.342277 0.524577 82 6 0 2.932885 0.590247 0.902379 83 6 0 2.624917 1.305057 2.054872 84 6 0 3.679097 1.791549 2.818724 85 6 0 5.012429 1.565533 2.450842 86 6 0 5.314755 0.837986 1.308015 87 1 0 6.345439 0.653206 1.028230 88 1 0 5.811585 1.958327 3.068155 89 1 0 3.461041 2.354496 3.718725 90 1 0 1.601702 1.475656 2.358572 91 1 0 6.270378 -0.814892 -1.287303 92 1 0 5.604755 -2.091492 -3.306164 93 1 0 3.216288 -2.414857 -3.849294 94 1 0 1.448177 -1.493922 -2.398348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531875 0.0437430 0.0332296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0224872878 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0043846619 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001610 -0.001098 0.000504 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 5415 3929. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-14 for 5282 3883. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49741675 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236287 0.000037209 0.000062695 2 6 0.000014854 0.000142568 -0.000239339 3 6 0.000067871 0.000007828 -0.000030308 4 6 0.000099284 -0.000011001 0.000020242 5 6 0.000087389 0.000024052 0.000042542 6 6 0.000014855 -0.000112773 0.000184915 7 7 -0.000114046 0.000087207 -0.000051927 8 6 0.000030574 -0.000019073 0.000016335 9 6 -0.000018994 -0.000006412 0.000020591 10 6 0.000007398 0.000009616 0.000012249 11 6 0.000005353 -0.000001353 0.000001774 12 6 -0.000000876 0.000003754 0.000026612 13 6 0.000004797 -0.000026886 0.000003328 14 6 0.000012219 -0.000000211 -0.000000013 15 6 -0.000000174 -0.000026382 0.000016552 16 6 -0.000025089 0.000007493 0.000002662 17 6 -0.000015205 -0.000026046 -0.000024441 18 6 -0.000001692 0.000025444 -0.000000839 19 6 -0.000013863 -0.000009447 0.000023301 20 1 0.000007054 0.000002590 0.000014256 21 1 0.000010077 -0.000002559 0.000005562 22 1 0.000001823 -0.000007502 0.000004334 23 1 -0.000001479 0.000125542 -0.000092332 24 1 0.000011662 0.000000126 0.000010127 25 1 0.000001224 0.000006859 0.000010206 26 1 -0.000004295 0.000002336 0.000005085 27 1 -0.000019924 -0.000011040 -0.000000056 28 6 -0.000049091 -0.000081555 -0.000052123 29 7 0.000012943 0.000083659 0.000011056 30 7 -0.000139606 -0.000004351 -0.000061076 31 6 0.000074524 0.000060759 -0.000001181 32 6 0.000012244 -0.000019673 0.000003128 33 6 -0.000003695 0.000009257 -0.000005952 34 6 -0.000002049 -0.000020261 -0.000012222 35 6 0.000009385 -0.000011072 0.000001647 36 6 -0.000034045 0.000107525 0.000009271 37 6 -0.000034768 -0.000103506 -0.000016272 38 6 0.000058243 -0.000045226 0.000030339 39 6 0.000029308 0.000028539 0.000042385 40 6 -0.000003884 -0.000005930 0.000006186 41 6 0.000001314 0.000018919 0.000005201 42 6 0.000013772 0.000009595 0.000001306 43 1 -0.000005989 0.000005993 -0.000001676 44 1 -0.000004011 0.000006695 -0.000000069 45 1 0.000001382 0.000007384 -0.000003617 46 1 -0.000001473 0.000009505 0.000001740 47 1 -0.000007601 -0.000003976 0.000000542 48 1 -0.000005872 -0.000001307 -0.000002117 49 1 -0.000000290 -0.000007994 0.000001710 50 1 -0.000004083 -0.000004653 -0.000002539 51 6 -0.000061303 0.000094327 0.000014629 52 7 0.000013265 -0.000083572 -0.000017145 53 7 0.000021633 -0.000031103 0.000183510 54 6 -0.000024538 0.000025101 -0.000026481 55 6 -0.000014227 0.000007705 0.000027288 56 6 -0.000014158 0.000021112 0.000017430 57 6 0.000012799 -0.000018857 -0.000000288 58 6 -0.000022315 0.000004914 -0.000017379 59 6 0.000002742 0.000022135 0.000008209 60 6 0.000002371 0.000011957 -0.000019665 61 6 0.000023005 0.000005109 -0.000027613 62 6 -0.000029003 -0.000031852 -0.000011048 63 6 -0.000002378 -0.000004170 -0.000013120 64 6 0.000010110 -0.000000901 -0.000010487 65 6 0.000001346 -0.000017377 -0.000016720 66 1 0.000008073 -0.000004475 -0.000007025 67 1 -0.000005583 -0.000007688 -0.000010499 68 1 -0.000007289 -0.000006086 -0.000004683 69 1 0.000001077 -0.000012539 -0.000013898 70 1 0.000009238 -0.000002165 -0.000012876 71 1 0.000004530 0.000000568 -0.000006925 72 1 0.000005196 0.000008524 -0.000003565 73 1 0.000013623 -0.000154686 0.000022145 74 7 0.000053309 -0.000018669 -0.000136239 75 6 0.000011139 -0.000075384 -0.000009957 76 6 0.000102042 0.000005374 -0.000011076 77 6 -0.000005789 0.000009899 0.000004427 78 6 0.000000504 -0.000009617 0.000001499 79 6 -0.000031434 -0.000024750 0.000014355 80 6 0.000000523 0.000060589 0.000067157 81 6 0.000007007 -0.000051088 -0.000067492 82 6 -0.000009147 0.000012702 0.000031553 83 6 0.000040789 -0.000017434 0.000013616 84 6 -0.000020498 -0.000016064 -0.000009795 85 6 -0.000000834 0.000018322 -0.000001055 86 6 0.000011906 0.000017896 0.000006996 87 1 0.000014256 -0.000016815 0.000009257 88 1 0.000005078 -0.000004288 -0.000000874 89 1 0.000007492 -0.000009765 -0.000002605 90 1 0.000011409 0.000001446 0.000019131 91 1 0.000011711 0.000012627 -0.000011247 92 1 0.000006528 0.000000081 0.000001113 93 1 0.000001903 0.000010405 0.000005665 94 1 -0.000007278 0.000008285 0.000021994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239339 RMS 0.000042707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258741 RMS 0.000035042 Search for a local minimum. Step number 88 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -3.37D-05 DEPred=-2.04D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.4142D-01 1.5076D-01 Trust test= 1.65D+00 RLast= 5.03D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 ITU= -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 ITU= 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00053 0.00359 0.00468 0.00655 0.00717 Eigenvalues --- 0.01065 0.01134 0.01153 0.01263 0.01339 Eigenvalues --- 0.01479 0.01486 0.01625 0.01701 0.01718 Eigenvalues --- 0.01754 0.01764 0.01783 0.01800 0.01853 Eigenvalues --- 0.01873 0.01895 0.01904 0.01913 0.01918 Eigenvalues --- 0.01931 0.01934 0.01945 0.01948 0.01971 Eigenvalues --- 0.01980 0.02010 0.02039 0.02047 0.02067 Eigenvalues --- 0.02089 0.02112 0.02113 0.02118 0.02122 Eigenvalues --- 0.02125 0.02126 0.02128 0.02139 0.02146 Eigenvalues --- 0.02148 0.02149 0.02152 0.02154 0.02154 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02168 0.02171 0.02171 Eigenvalues --- 0.02174 0.02176 0.02183 0.02184 0.02191 Eigenvalues --- 0.02194 0.02195 0.02196 0.02197 0.02199 Eigenvalues --- 0.02200 0.02206 0.02209 0.02210 0.02213 Eigenvalues --- 0.02217 0.02226 0.02238 0.02258 0.02281 Eigenvalues --- 0.02313 0.02376 0.02465 0.02627 0.02836 Eigenvalues --- 0.03088 0.03701 0.04980 0.05095 0.05720 Eigenvalues --- 0.06175 0.06844 0.10223 0.13640 0.13916 Eigenvalues --- 0.14943 0.15273 0.15336 0.15626 0.15784 Eigenvalues --- 0.15886 0.15899 0.15932 0.15981 0.15992 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16020 0.16030 0.16048 0.16136 Eigenvalues --- 0.16759 0.18714 0.19829 0.20417 0.21401 Eigenvalues --- 0.21555 0.21848 0.21973 0.21979 0.21996 Eigenvalues --- 0.22001 0.22034 0.22102 0.22324 0.22451 Eigenvalues --- 0.22580 0.22596 0.22621 0.22662 0.22802 Eigenvalues --- 0.22941 0.23188 0.23282 0.23938 0.24286 Eigenvalues --- 0.24328 0.24426 0.24478 0.24514 0.24614 Eigenvalues --- 0.24688 0.24854 0.24934 0.24974 0.25024 Eigenvalues --- 0.25107 0.25176 0.25523 0.25861 0.26071 Eigenvalues --- 0.26593 0.27705 0.29858 0.30804 0.34387 Eigenvalues --- 0.35072 0.35299 0.35427 0.35516 0.35564 Eigenvalues --- 0.35568 0.35570 0.35572 0.35575 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35584 0.35585 Eigenvalues --- 0.35588 0.35590 0.35592 0.35601 0.35603 Eigenvalues --- 0.35604 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35611 0.35658 0.35691 0.35729 0.35780 Eigenvalues --- 0.35807 0.35926 0.36048 0.36260 0.36339 Eigenvalues --- 0.36433 0.36698 0.37456 0.37551 0.37805 Eigenvalues --- 0.39017 0.39197 0.39396 0.40011 0.40727 Eigenvalues --- 0.40789 0.40884 0.41056 0.41377 0.41795 Eigenvalues --- 0.42064 0.42157 0.42411 0.42677 0.42745 Eigenvalues --- 0.42818 0.42831 0.42848 0.42918 0.42959 Eigenvalues --- 0.43237 0.43429 0.43601 0.43754 0.43818 Eigenvalues --- 0.43964 0.44154 0.44325 0.44563 0.44590 Eigenvalues --- 0.44632 0.44659 0.44898 0.45050 0.45103 Eigenvalues --- 0.45447 0.45606 0.46030 0.46091 0.46240 Eigenvalues --- 0.46283 0.46342 0.46367 0.46454 0.46623 Eigenvalues --- 0.46688 0.46901 0.46981 0.46993 0.47006 Eigenvalues --- 0.47042 0.47120 0.47175 0.47270 0.47396 Eigenvalues --- 0.47405 0.47434 0.47506 0.47608 0.47879 Eigenvalues --- 0.48851 0.50676 0.54280 0.62549 1.27322 Eigenvalues --- 1.34639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.95172994D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06041 0.00000 0.00000 0.00000 0.54024 En-DIIS coefs: 0.39935 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00280485 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66683 -0.00005 -0.00015 0.00000 -0.00015 2.66667 R2 2.66722 -0.00012 0.00038 0.00000 0.00038 2.66759 R3 2.67101 -0.00021 -0.00046 0.00000 -0.00046 2.67055 R4 2.66100 0.00003 -0.00007 0.00000 -0.00007 2.66093 R5 2.66613 -0.00015 -0.00019 0.00000 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D254 3.12525 -0.00000 -0.00009 0.00000 -0.00009 3.12516 D255 3.11940 -0.00000 -0.00043 0.00000 -0.00043 3.11897 D256 -0.03638 0.00001 -0.00005 0.00000 -0.00005 -0.03644 D257 0.00357 0.00002 0.00078 0.00000 0.00078 0.00435 D258 3.11309 0.00001 0.00043 0.00000 0.00043 3.11351 D259 -3.12610 0.00000 0.00047 0.00000 0.00047 -3.12564 D260 -0.01658 -0.00001 0.00011 0.00000 0.00011 -0.01647 D261 -3.12292 -0.00001 -0.00028 0.00000 -0.00028 -3.12320 D262 0.01476 -0.00001 -0.00055 0.00000 -0.00055 0.01421 D263 0.00306 0.00001 0.00013 0.00000 0.00013 0.00319 D264 3.14074 0.00000 -0.00014 0.00000 -0.00014 3.14059 D265 3.12060 -0.00001 -0.00073 0.00000 -0.00073 3.11987 D266 -0.01340 -0.00001 -0.00115 0.00000 -0.00115 -0.01455 D267 0.01843 -0.00000 -0.00030 0.00000 -0.00030 0.01813 D268 -3.11557 -0.00000 -0.00071 0.00000 -0.00071 -3.11628 D269 -0.00733 0.00001 0.00026 0.00000 0.00026 -0.00707 D270 3.13755 0.00000 0.00014 0.00000 0.00014 3.13768 D271 3.12675 0.00001 0.00067 0.00000 0.00067 3.12742 D272 -0.01156 0.00000 0.00055 0.00000 0.00055 -0.01101 D273 -0.00576 -0.00001 -0.00003 0.00000 -0.00003 -0.00579 D274 -3.14148 -0.00000 0.00009 0.00000 0.00009 -3.14139 D275 3.13252 -0.00000 0.00010 0.00000 0.00010 3.13262 D276 -0.00319 0.00000 0.00021 0.00000 0.00021 -0.00298 D277 0.00782 -0.00000 -0.00017 0.00000 -0.00017 0.00765 D278 -3.12985 0.00000 0.00010 0.00000 0.00010 -3.12975 D279 -3.13967 -0.00000 -0.00028 0.00000 -0.00028 -3.13995 D280 0.00584 -0.00000 -0.00001 0.00000 -0.00001 0.00583 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012644 0.001800 NO RMS Displacement 0.002805 0.001200 NO Predicted change in Energy=-9.317497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664010 -0.006395 -0.003355 2 6 0 -0.040049 1.199437 -0.207299 3 6 0 -1.447914 1.191143 -0.231734 4 6 0 -2.170192 0.017106 -0.003102 5 6 0 -1.468072 -1.166916 0.237002 6 6 0 -0.060943 -1.197598 0.216131 7 7 0 0.589924 -2.424447 0.461825 8 6 0 0.527520 -3.570400 -0.352435 9 6 0 -0.068865 -3.741667 -1.598003 10 6 0 0.038289 -4.990167 -2.199335 11 6 0 0.728082 -6.041613 -1.580541 12 6 0 1.323899 -5.862561 -0.339491 13 6 0 1.223198 -4.618857 0.287154 14 6 0 1.698246 -4.105464 1.553662 15 6 0 1.280662 -2.759838 1.638616 16 6 0 1.509742 -1.991289 2.773877 17 6 0 2.205157 -2.581495 3.822955 18 6 0 2.652117 -3.907547 3.746455 19 6 0 2.397031 -4.676848 2.618828 20 1 0 2.725649 -5.708405 2.569189 21 1 0 3.192436 -4.337907 4.581190 22 1 0 2.401114 -2.002346 4.717650 23 1 0 1.159026 -0.970784 2.844201 24 1 0 1.857861 -6.675509 0.138629 25 1 0 0.795021 -7.002067 -2.077439 26 1 0 -0.421713 -5.149551 -3.167492 27 1 0 -0.599361 -2.936530 -2.089611 28 6 0 -2.203709 -2.345102 0.577653 29 7 0 -2.804310 -3.281822 0.873947 30 7 0 -3.581345 0.026120 -0.014561 31 6 0 -4.407754 0.441887 1.038009 32 6 0 -4.057340 0.915576 2.298051 33 6 0 -5.089539 1.255067 3.165291 34 6 0 -6.433210 1.121948 2.787840 35 6 0 -6.773234 0.641744 1.529882 36 6 0 -5.755042 0.294804 0.639358 37 6 0 -5.743818 -0.230494 -0.709716 38 6 0 -4.390181 -0.386119 -1.082246 39 6 0 -4.018228 -0.863443 -2.334801 40 6 0 -5.035495 -1.197382 -3.221584 41 6 0 -6.385370 -1.055287 -2.870352 42 6 0 -6.746725 -0.571814 -1.619597 43 1 0 -7.791345 -0.459571 -1.353412 44 1 0 -7.153488 -1.324538 -3.585450 45 1 0 -4.776569 -1.573493 -4.204380 46 1 0 -2.977672 -0.971566 -2.613864 47 1 0 -7.813153 0.536020 1.243404 48 1 0 -7.213368 1.395312 3.488193 49 1 0 -4.847370 1.628651 4.153305 50 1 0 -3.021842 1.016927 2.597603 51 6 0 -2.162949 2.383767 -0.566432 52 7 0 -2.747001 3.331979 -0.859218 53 7 0 0.627541 2.423809 -0.420533 54 6 0 1.333444 2.791697 -1.578480 55 6 0 1.569659 2.060438 -2.736509 56 6 0 2.282511 2.679089 -3.757081 57 6 0 2.740525 3.997465 -3.630851 58 6 0 2.479390 4.730214 -2.480566 59 6 0 1.762995 4.129716 -1.443530 60 6 0 1.279997 4.605012 -0.165427 61 6 0 0.567993 3.542575 0.431101 62 6 0 -0.039267 3.677062 1.675853 63 6 0 0.074145 4.903221 2.320678 64 6 0 0.780030 5.968222 1.744835 65 6 0 1.386275 5.825679 0.504067 66 1 0 1.932518 6.649178 0.059007 67 1 0 0.850935 6.910584 2.274721 68 1 0 -0.394092 5.034166 3.289139 69 1 0 -0.583774 2.861717 2.134400 70 1 0 2.816972 5.756269 -2.391852 71 1 0 3.294099 4.450869 -4.444425 72 1 0 2.483330 2.128426 -4.668542 73 1 0 1.212116 1.046256 -2.845547 74 7 0 2.076888 -0.024505 -0.027256 75 6 0 2.870590 -0.658137 -1.000198 76 6 0 2.486755 -1.351799 -2.143214 77 6 0 3.488765 -1.861536 -2.960306 78 6 0 4.844045 -1.678221 -2.654109 79 6 0 5.221469 -0.969250 -1.521970 80 6 0 4.230812 -0.449826 -0.686102 81 6 0 4.271447 0.340576 0.523707 82 6 0 2.934301 0.589225 0.902592 83 6 0 2.627400 1.303198 2.055872 84 6 0 3.682404 1.787931 2.819752 85 6 0 5.015346 1.561230 2.450906 86 6 0 5.316503 0.834714 1.307061 87 1 0 6.346849 0.649265 1.026489 88 1 0 5.815141 1.952576 3.068314 89 1 0 3.465222 2.350107 3.720451 90 1 0 1.604396 1.474756 2.359866 91 1 0 6.269252 -0.815214 -1.291335 92 1 0 5.601180 -2.088305 -3.311826 93 1 0 3.211995 -2.409251 -3.853523 94 1 0 1.445606 -1.490035 -2.399444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531821 0.0437434 0.0332354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0142893113 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9961879426 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000309 -0.000195 0.000197 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161230683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6073. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3198 1143. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 6.16D-15 for 5983 5937. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49741984 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049507 -0.000020823 -0.000101753 2 6 -0.000103639 -0.000045551 0.000033710 3 6 0.000018827 0.000006207 -0.000072556 4 6 0.000061918 -0.000014960 -0.000071789 5 6 0.000053040 0.000061909 0.000083072 6 6 -0.000100138 0.000110751 0.000110735 7 7 -0.000038709 -0.000034641 -0.000026911 8 6 -0.000007700 0.000018479 0.000017474 9 6 -0.000005033 -0.000010534 0.000023426 10 6 0.000008098 0.000007546 0.000002497 11 6 0.000003979 -0.000002206 -0.000001888 12 6 -0.000007058 -0.000008424 0.000008927 13 6 -0.000004036 0.000011954 0.000010180 14 6 -0.000000968 0.000012988 -0.000008459 15 6 0.000049380 0.000005192 0.000035306 16 6 0.000001477 0.000002390 -0.000015015 17 6 -0.000003018 0.000020107 0.000009890 18 6 -0.000011781 -0.000006604 0.000016338 19 6 0.000002166 -0.000003008 -0.000012109 20 1 -0.000002914 0.000006219 0.000009559 21 1 0.000010807 -0.000001297 0.000004104 22 1 -0.000001261 -0.000011361 0.000001126 23 1 -0.000028704 -0.000020509 -0.000016785 24 1 0.000005803 0.000003934 0.000009729 25 1 -0.000000785 0.000008445 0.000006324 26 1 -0.000002580 0.000004278 0.000001667 27 1 -0.000026837 -0.000017349 -0.000009963 28 6 0.000035962 -0.000079656 -0.000053822 29 7 -0.000035883 0.000080296 0.000015316 30 7 -0.000035645 -0.000071036 0.000057372 31 6 0.000002742 0.000116243 0.000025999 32 6 0.000004180 -0.000036529 0.000005602 33 6 -0.000001302 -0.000000448 -0.000004978 34 6 -0.000002201 -0.000009721 -0.000002472 35 6 0.000003185 -0.000001311 0.000000069 36 6 -0.000012007 0.000007092 -0.000019824 37 6 -0.000008845 -0.000013527 0.000011823 38 6 0.000026195 -0.000045271 -0.000026509 39 6 0.000016709 0.000041227 0.000018403 40 6 0.000004937 0.000010156 0.000008946 41 6 -0.000004371 -0.000001010 -0.000000164 42 6 0.000007508 -0.000001241 -0.000009250 43 1 -0.000005514 0.000004292 0.000000016 44 1 -0.000003714 0.000007170 -0.000001895 45 1 0.000003084 0.000003101 -0.000005953 46 1 0.000009529 0.000002643 -0.000003518 47 1 -0.000006205 -0.000001117 -0.000003115 48 1 -0.000005497 -0.000000669 0.000001156 49 1 0.000000167 -0.000008481 0.000002446 50 1 0.000001368 -0.000007771 0.000003446 51 6 0.000020488 0.000071440 0.000057629 52 7 -0.000034246 -0.000061763 -0.000039461 53 7 0.000159435 0.000077772 0.000005470 54 6 -0.000024460 -0.000056524 -0.000072030 55 6 0.000012926 0.000014038 0.000015024 56 6 -0.000017327 0.000007742 0.000016231 57 6 0.000017380 0.000004571 -0.000009038 58 6 0.000008773 0.000012657 0.000002795 59 6 -0.000023559 -0.000037132 0.000035423 60 6 0.000022506 0.000018613 -0.000007041 61 6 -0.000060600 0.000008217 -0.000020220 62 6 0.000017264 0.000006586 -0.000020860 63 6 -0.000000483 -0.000003956 -0.000004361 64 6 0.000001909 -0.000002729 0.000004385 65 6 0.000000059 0.000006930 -0.000017166 66 1 0.000004154 -0.000005913 -0.000009893 67 1 -0.000003559 -0.000008346 -0.000007935 68 1 -0.000004485 0.000000561 -0.000001861 69 1 -0.000033593 0.000018395 0.000002542 70 1 0.000001220 -0.000007597 -0.000008698 71 1 -0.000001247 -0.000007144 -0.000007835 72 1 -0.000002182 0.000011282 -0.000002185 73 1 -0.000006491 0.000023322 -0.000039340 74 7 0.000004684 -0.000116609 0.000129346 75 6 -0.000002486 -0.000008521 -0.000076037 76 6 0.000061907 -0.000019376 -0.000021106 77 6 0.000000886 -0.000012170 -0.000002886 78 6 0.000007927 0.000014980 0.000006083 79 6 -0.000014554 -0.000002595 0.000018263 80 6 -0.000037452 0.000051282 0.000014811 81 6 0.000009951 -0.000033020 -0.000013551 82 6 0.000004959 -0.000011102 -0.000024897 83 6 0.000015772 0.000005605 0.000004482 84 6 0.000008226 -0.000003910 0.000003974 85 6 -0.000014197 -0.000008699 0.000006512 86 6 0.000010085 0.000009807 -0.000011072 87 1 0.000006574 -0.000000428 0.000001267 88 1 0.000004305 -0.000001353 0.000004343 89 1 -0.000001960 -0.000006089 -0.000000007 90 1 -0.000026376 -0.000031527 0.000007181 91 1 0.000011444 -0.000003922 0.000001000 92 1 0.000008918 -0.000007289 -0.000001180 93 1 -0.000009810 0.000006173 0.000006362 94 1 -0.000016907 0.000010177 0.000009610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159435 RMS 0.000031471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204320 RMS 0.000026065 Search for a local minimum. Step number 89 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -3.09D-06 DEPred=-9.32D-07 R= 3.32D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.3784D-01 3.5948D-02 Trust test= 3.32D+00 RLast= 1.20D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 ITU= -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 ITU= -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 ITU= -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00077 0.00398 0.00446 0.00696 Eigenvalues --- 0.00747 0.01103 0.01140 0.01203 0.01235 Eigenvalues --- 0.01337 0.01498 0.01596 0.01628 0.01680 Eigenvalues --- 0.01749 0.01754 0.01780 0.01807 0.01847 Eigenvalues --- 0.01870 0.01883 0.01894 0.01907 0.01916 Eigenvalues --- 0.01922 0.01934 0.01937 0.01947 0.01958 Eigenvalues --- 0.01979 0.01991 0.02013 0.02037 0.02046 Eigenvalues --- 0.02055 0.02100 0.02111 0.02118 0.02121 Eigenvalues --- 0.02122 0.02125 0.02126 0.02132 0.02143 Eigenvalues --- 0.02146 0.02149 0.02151 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02161 0.02162 0.02163 0.02167 0.02173 Eigenvalues --- 0.02174 0.02176 0.02180 0.02183 0.02191 Eigenvalues --- 0.02192 0.02194 0.02196 0.02197 0.02198 Eigenvalues --- 0.02200 0.02201 0.02207 0.02210 0.02212 Eigenvalues --- 0.02215 0.02222 0.02233 0.02250 0.02268 Eigenvalues --- 0.02274 0.02333 0.02462 0.02592 0.02873 Eigenvalues --- 0.03071 0.03560 0.04266 0.05064 0.05130 Eigenvalues --- 0.05906 0.06863 0.10268 0.13046 0.13984 Eigenvalues --- 0.14870 0.15083 0.15245 0.15573 0.15735 Eigenvalues --- 0.15876 0.15906 0.15933 0.15980 0.15992 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16009 0.16019 0.16027 0.16053 0.16158 Eigenvalues --- 0.16658 0.18320 0.19550 0.20040 0.21166 Eigenvalues --- 0.21595 0.21799 0.21963 0.21970 0.21988 Eigenvalues --- 0.22002 0.22003 0.22140 0.22214 0.22422 Eigenvalues --- 0.22555 0.22592 0.22624 0.22661 0.22765 Eigenvalues --- 0.22877 0.23039 0.23379 0.23838 0.24299 Eigenvalues --- 0.24347 0.24413 0.24434 0.24511 0.24598 Eigenvalues --- 0.24689 0.24836 0.24876 0.24941 0.25015 Eigenvalues --- 0.25068 0.25125 0.25419 0.25660 0.25920 Eigenvalues --- 0.26153 0.26988 0.29720 0.30263 0.33756 Eigenvalues --- 0.34611 0.35218 0.35458 0.35494 0.35563 Eigenvalues --- 0.35566 0.35571 0.35573 0.35573 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35584 Eigenvalues --- 0.35588 0.35590 0.35591 0.35599 0.35604 Eigenvalues --- 0.35605 0.35606 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35641 0.35697 0.35705 0.35761 Eigenvalues --- 0.35788 0.35930 0.36016 0.36171 0.36258 Eigenvalues --- 0.36465 0.36660 0.36955 0.37506 0.37629 Eigenvalues --- 0.38913 0.39226 0.39310 0.40026 0.40730 Eigenvalues --- 0.40843 0.40892 0.41191 0.41395 0.41643 Eigenvalues --- 0.41775 0.42201 0.42415 0.42686 0.42740 Eigenvalues --- 0.42798 0.42829 0.42850 0.42928 0.42957 Eigenvalues --- 0.43004 0.43462 0.43622 0.43764 0.43788 Eigenvalues --- 0.43945 0.44171 0.44314 0.44468 0.44596 Eigenvalues --- 0.44627 0.44658 0.44876 0.45027 0.45201 Eigenvalues --- 0.45399 0.45637 0.45892 0.46096 0.46234 Eigenvalues --- 0.46283 0.46340 0.46387 0.46432 0.46502 Eigenvalues --- 0.46698 0.46874 0.46970 0.46994 0.47015 Eigenvalues --- 0.47019 0.47073 0.47137 0.47255 0.47394 Eigenvalues --- 0.47407 0.47438 0.47510 0.47661 0.47837 Eigenvalues --- 0.48480 0.50810 0.53791 0.62011 1.25902 Eigenvalues --- 1.34639 Eigenvalue 1 is 3.13D-06 Eigenvector: D17 D16 D39 D4 D6 1 -0.18437 -0.18096 0.17776 0.16740 0.16463 D29 D30 D46 D266 D18 1 0.16241 0.15751 0.14798 -0.14765 -0.14667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.70163463D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.71400 0.27267 -0.06515 0.03243 0.01649 RFO-DIIS coefs: 1.45756 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00662911 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 0.00002 -0.00008 0.00002 -0.00006 2.66661 R2 2.66759 -0.00020 -0.00048 0.00005 -0.00043 2.66716 R3 2.67055 -0.00003 0.00006 -0.00009 -0.00002 2.67053 R4 2.66093 0.00005 0.00007 0.00001 0.00008 2.66100 R5 2.66594 0.00001 0.00009 0.00001 0.00010 2.66604 R6 2.64043 0.00003 0.00008 0.00001 0.00009 2.64052 R7 2.70280 0.00001 0.00008 -0.00002 0.00005 2.70286 R8 2.64057 -0.00002 -0.00011 0.00012 0.00001 2.64058 R9 2.66684 -0.00001 -0.00019 0.00005 -0.00014 2.66670 R10 2.66001 0.00007 0.00018 -0.00003 0.00015 2.66016 R11 2.70259 0.00001 0.00009 -0.00003 0.00006 2.70265 R12 2.66522 0.00003 0.00026 0.00010 0.00035 2.66557 R13 2.65916 0.00001 -0.00005 0.00001 -0.00004 2.65912 R14 2.65535 -0.00001 -0.00015 0.00008 -0.00007 2.65528 R15 2.62967 -0.00000 0.00004 0.00003 0.00007 2.62974 R16 2.66733 0.00001 0.00006 0.00006 0.00012 2.66745 R17 2.62654 -0.00001 -0.00001 0.00000 -0.00001 2.62653 R18 2.04523 -0.00003 -0.00004 -0.00007 -0.00012 2.04511 R19 2.64849 -0.00001 0.00001 -0.00001 0.00000 2.64849 R20 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04784 R21 2.62343 -0.00001 -0.00002 -0.00002 -0.00004 2.62339 R22 2.04742 -0.00001 -0.00000 -0.00000 -0.00000 2.04742 R23 2.63860 0.00000 0.00002 0.00000 0.00002 2.63863 R24 2.04806 -0.00001 -0.00000 0.00000 -0.00000 2.04806 R25 2.73409 -0.00000 0.00001 -0.00008 -0.00007 2.73402 R26 2.66733 -0.00002 -0.00005 0.00003 -0.00003 2.66730 R27 2.63843 0.00001 0.00004 0.00000 0.00005 2.63847 R28 2.62663 0.00004 -0.00000 0.00015 0.00014 2.62677 R29 2.62700 -0.00002 -0.00008 0.00002 -0.00006 2.62694 R30 2.04351 -0.00003 -0.00015 0.00007 -0.00008 2.04342 R31 2.64834 -0.00001 0.00004 -0.00002 0.00002 2.64836 R32 2.04780 -0.00000 0.00001 -0.00000 0.00000 2.04780 R33 2.62423 -0.00001 -0.00004 -0.00002 -0.00006 2.62417 R34 2.04749 -0.00001 -0.00000 -0.00000 -0.00001 2.04748 R35 2.04803 -0.00001 -0.00000 -0.00001 -0.00001 2.04802 R36 2.17602 -0.00009 -0.00003 0.00004 0.00001 2.17603 R37 2.64812 -0.00001 0.00012 -0.00000 0.00012 2.64824 R38 2.64839 0.00003 0.00004 0.00001 0.00005 2.64844 R39 2.62861 -0.00003 -0.00001 -0.00002 -0.00002 2.62858 R40 2.66963 -0.00002 -0.00007 0.00002 -0.00005 2.66958 R41 2.62719 -0.00001 -0.00001 0.00000 -0.00000 2.62719 R42 2.04602 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R43 2.64942 -0.00001 0.00000 -0.00001 -0.00001 2.64941 R44 2.04788 -0.00001 -0.00000 -0.00000 -0.00001 2.04787 R45 2.62439 -0.00001 -0.00000 -0.00000 -0.00001 2.62438 R46 2.04743 -0.00001 0.00000 -0.00000 -0.00000 2.04742 R47 2.63894 -0.00001 -0.00001 0.00000 -0.00000 2.63893 R48 2.04813 -0.00001 -0.00000 -0.00000 -0.00001 2.04813 R49 2.73591 -0.00000 0.00002 -0.00001 0.00001 2.73592 R50 2.66936 -0.00000 0.00001 -0.00002 -0.00001 2.66935 R51 2.63900 -0.00001 -0.00002 0.00001 -0.00001 2.63899 R52 2.62875 -0.00000 0.00000 0.00001 0.00001 2.62875 R53 2.62715 -0.00000 0.00001 -0.00001 0.00001 2.62715 R54 2.04608 -0.00001 -0.00000 0.00000 0.00000 2.04608 R55 2.64947 -0.00001 -0.00002 -0.00001 -0.00002 2.64945 R56 2.04788 -0.00001 -0.00000 -0.00000 -0.00000 2.04788 R57 2.62441 -0.00000 0.00000 -0.00000 0.00000 2.62442 R58 2.04743 -0.00001 0.00000 -0.00000 -0.00000 2.04742 R59 2.04814 -0.00001 -0.00001 -0.00000 -0.00001 2.04813 R60 2.17601 -0.00008 -0.00002 0.00004 0.00002 2.17603 R61 2.65537 -0.00005 -0.00009 -0.00015 -0.00024 2.65513 R62 2.65939 0.00005 0.00004 0.00010 0.00013 2.65953 R63 2.62636 -0.00002 0.00004 -0.00025 -0.00021 2.62615 R64 2.66781 -0.00003 -0.00009 0.00000 -0.00009 2.66772 R65 2.62696 0.00001 0.00002 0.00002 0.00004 2.62700 R66 2.04256 -0.00003 -0.00007 -0.00013 -0.00020 2.04236 R67 2.64820 -0.00002 0.00001 -0.00001 0.00000 2.64820 R68 2.04782 -0.00000 0.00000 -0.00000 0.00000 2.04782 R69 2.62411 -0.00001 -0.00002 0.00003 0.00001 2.62413 R70 2.04747 -0.00001 -0.00001 -0.00001 -0.00001 2.04746 R71 2.63836 -0.00001 -0.00001 -0.00001 -0.00002 2.63834 R72 2.04808 -0.00001 -0.00001 0.00000 -0.00001 2.04807 R73 2.73374 0.00002 0.00010 -0.00008 0.00002 2.73376 R74 2.66684 0.00001 0.00003 -0.00004 -0.00001 2.66682 R75 2.63855 0.00000 0.00004 -0.00002 0.00003 2.63858 R76 2.62955 0.00001 0.00005 -0.00002 0.00003 2.62957 R77 2.62674 -0.00001 -0.00003 0.00002 -0.00001 2.62673 R78 2.04540 -0.00003 -0.00006 -0.00002 -0.00008 2.04532 R79 2.64838 -0.00001 0.00002 -0.00000 0.00002 2.64840 R80 2.04781 -0.00000 0.00000 -0.00001 -0.00000 2.04781 R81 2.62349 -0.00001 -0.00003 -0.00001 -0.00004 2.62345 R82 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R83 2.04808 -0.00001 -0.00001 0.00000 -0.00001 2.04807 R84 2.65778 -0.00007 -0.00031 0.00005 -0.00026 2.65753 R85 2.65669 -0.00002 0.00003 -0.00004 -0.00001 2.65667 R86 2.62868 0.00000 -0.00001 0.00004 0.00003 2.62871 R87 2.66729 0.00002 0.00010 -0.00004 0.00005 2.66735 R88 2.62631 0.00000 0.00001 0.00002 0.00002 2.62633 R89 2.04296 -0.00002 -0.00001 -0.00001 -0.00002 2.04294 R90 2.64841 -0.00000 0.00003 -0.00004 -0.00001 2.64840 R91 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R92 2.62313 0.00000 0.00002 -0.00001 0.00001 2.62314 R93 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R94 2.63878 0.00001 0.00000 0.00000 0.00000 2.63878 R95 2.04821 -0.00001 -0.00001 -0.00000 -0.00001 2.04820 R96 2.73196 0.00000 0.00004 -0.00004 -0.00000 2.73196 R97 2.66802 -0.00000 -0.00007 0.00013 0.00006 2.66808 R98 2.63883 -0.00000 0.00002 0.00001 0.00003 2.63886 R99 2.62801 -0.00003 -0.00001 -0.00006 -0.00007 2.62794 R100 2.62632 -0.00001 -0.00004 0.00002 -0.00002 2.62630 R101 2.04264 -0.00003 -0.00001 -0.00004 -0.00005 2.04259 R102 2.64843 0.00000 0.00008 -0.00004 0.00004 2.64847 R103 2.04795 -0.00000 -0.00001 0.00000 -0.00000 2.04795 R104 2.62318 -0.00001 -0.00002 -0.00001 -0.00003 2.62316 R105 2.04756 -0.00001 -0.00000 -0.00000 -0.00001 2.04755 R106 2.04817 -0.00001 0.00001 -0.00000 0.00000 2.04818 A1 2.07981 0.00002 0.00011 -0.00009 0.00002 2.07984 A2 2.10287 0.00018 0.00009 0.00037 0.00046 2.10333 A3 2.10048 -0.00020 -0.00020 -0.00028 -0.00049 2.09999 A4 2.09015 -0.00003 -0.00011 -0.00000 -0.00011 2.09004 A5 2.12628 0.00009 0.00031 -0.00000 0.00030 2.12659 A6 2.06647 -0.00006 -0.00022 0.00001 -0.00021 2.06626 A7 2.11642 0.00002 0.00016 0.00001 0.00017 2.11658 A8 2.09324 -0.00003 -0.00027 0.00012 -0.00015 2.09309 A9 2.07202 0.00001 0.00006 -0.00013 -0.00006 2.07196 A10 2.07185 -0.00005 -0.00024 0.00004 -0.00020 2.07166 A11 2.10622 0.00002 0.00006 -0.00018 -0.00012 2.10610 A12 2.10511 0.00003 0.00018 0.00014 0.00032 2.10543 A13 2.11556 -0.00000 0.00011 -0.00015 -0.00004 2.11553 A14 2.07205 -0.00001 0.00004 0.00021 0.00026 2.07231 A15 2.09413 0.00001 -0.00023 -0.00007 -0.00030 2.09383 A16 2.09127 0.00004 0.00002 0.00015 0.00017 2.09144 A17 2.12249 -0.00018 -0.00004 -0.00062 -0.00066 2.12183 A18 2.06883 0.00015 -0.00001 0.00042 0.00040 2.06924 A19 2.19830 0.00012 0.00047 0.00069 0.00117 2.19948 A20 2.18999 -0.00012 -0.00024 -0.00071 -0.00094 2.18905 A21 1.88813 0.00001 0.00008 -0.00006 0.00002 1.88814 A22 2.26163 0.00004 0.00016 0.00013 0.00029 2.26191 A23 1.89743 -0.00002 -0.00009 0.00002 -0.00008 1.89735 A24 2.12398 -0.00002 -0.00005 -0.00014 -0.00020 2.12378 A25 2.05417 0.00001 0.00003 0.00007 0.00010 2.05426 A26 2.12361 -0.00001 -0.00004 -0.00004 -0.00008 2.12354 A27 2.10541 -0.00000 0.00001 -0.00003 -0.00002 2.10539 A28 2.11861 0.00000 0.00001 0.00003 0.00004 2.11864 A29 2.07821 -0.00000 -0.00000 0.00000 0.00000 2.07821 A30 2.08637 -0.00000 -0.00000 -0.00003 -0.00004 2.08633 A31 2.10502 -0.00000 0.00000 -0.00005 -0.00005 2.10497 A32 2.08630 0.00000 -0.00001 0.00004 0.00003 2.08633 A33 2.09187 0.00000 0.00000 0.00001 0.00002 2.09189 A34 2.07731 -0.00000 -0.00000 0.00002 0.00002 2.07733 A35 2.10491 -0.00000 0.00001 -0.00003 -0.00002 2.10490 A36 2.10096 0.00000 -0.00001 0.00001 -0.00000 2.10095 A37 2.08727 0.00001 0.00002 0.00007 0.00010 2.08736 A38 1.87016 0.00001 0.00004 0.00001 0.00005 1.87021 A39 2.32574 -0.00002 -0.00007 -0.00008 -0.00015 2.32559 A40 1.86903 -0.00000 -0.00006 0.00000 -0.00006 1.86897 A41 2.32807 -0.00000 0.00002 0.00003 0.00004 2.32811 A42 2.08552 0.00001 0.00005 -0.00003 0.00002 2.08555 A43 1.89924 0.00001 0.00006 0.00001 0.00007 1.89931 A44 2.25630 0.00002 0.00007 -0.00004 0.00002 2.25633 A45 2.12649 -0.00002 -0.00011 0.00003 -0.00008 2.12640 A46 2.05337 0.00001 0.00013 -0.00008 0.00004 2.05342 A47 2.11937 0.00002 -0.00012 0.00028 0.00016 2.11953 A48 2.11044 -0.00003 -0.00001 -0.00020 -0.00020 2.11024 A49 2.11773 -0.00000 -0.00003 0.00003 -0.00001 2.11773 A50 2.07901 0.00001 0.00007 0.00001 0.00009 2.07910 A51 2.08643 -0.00000 -0.00004 -0.00004 -0.00008 2.08635 A52 2.10589 -0.00000 -0.00003 0.00003 -0.00000 2.10588 A53 2.08613 -0.00000 -0.00003 -0.00003 -0.00006 2.08607 A54 2.09111 0.00000 0.00007 -0.00001 0.00006 2.09117 A55 2.07683 0.00001 0.00001 0.00001 0.00002 2.07685 A56 2.10173 -0.00000 -0.00003 0.00003 -0.00001 2.10173 A57 2.10457 -0.00000 0.00002 -0.00003 -0.00001 2.10455 A58 2.19629 -0.00009 -0.00069 0.00022 -0.00047 2.19582 A59 2.19126 0.00010 0.00073 -0.00019 0.00054 2.19180 A60 1.89563 -0.00001 -0.00004 -0.00003 -0.00007 1.89555 A61 2.25607 -0.00002 -0.00005 0.00001 -0.00004 2.25603 A62 1.89608 0.00002 0.00003 0.00000 0.00004 1.89611 A63 2.13096 0.00000 -0.00001 -0.00001 -0.00001 2.13095 A64 2.05014 0.00000 0.00000 0.00000 0.00001 2.05015 A65 2.12167 -0.00001 -0.00005 0.00003 -0.00002 2.12164 A66 2.11138 0.00000 0.00005 -0.00003 0.00001 2.11139 A67 2.11815 -0.00000 -0.00001 0.00001 -0.00001 2.11815 A68 2.07944 0.00000 0.00001 -0.00001 -0.00000 2.07944 A69 2.08559 0.00000 0.00001 0.00000 0.00001 2.08560 A70 2.10754 -0.00000 0.00001 -0.00001 0.00000 2.10755 A71 2.08532 -0.00000 -0.00002 0.00001 -0.00001 2.08531 A72 2.09032 0.00000 0.00001 -0.00000 0.00001 2.09033 A73 2.07718 -0.00000 -0.00002 0.00000 -0.00002 2.07716 A74 2.10374 0.00000 0.00001 0.00000 0.00001 2.10376 A75 2.10225 0.00000 0.00001 -0.00001 0.00001 2.10226 A76 2.08236 0.00000 0.00003 -0.00000 0.00003 2.08238 A77 1.86851 -0.00000 -0.00002 0.00001 -0.00000 1.86850 A78 2.33231 -0.00000 -0.00001 -0.00001 -0.00002 2.33228 A79 1.86831 0.00000 0.00004 -0.00003 0.00001 1.86833 A80 2.33261 -0.00001 -0.00009 0.00003 -0.00005 2.33256 A81 2.08225 0.00001 0.00004 -0.00001 0.00004 2.08228 A82 1.89625 -0.00000 -0.00001 0.00004 0.00003 1.89628 A83 2.25569 0.00002 0.00006 -0.00004 0.00002 2.25570 A84 2.13117 -0.00002 -0.00005 -0.00000 -0.00006 2.13111 A85 2.05006 0.00001 0.00002 0.00001 0.00003 2.05009 A86 2.12152 -0.00001 -0.00002 -0.00002 -0.00004 2.12149 A87 2.11160 -0.00000 -0.00000 0.00001 0.00001 2.11161 A88 2.11807 -0.00000 0.00000 -0.00000 -0.00000 2.11807 A89 2.07947 0.00000 0.00001 -0.00000 0.00001 2.07947 A90 2.08565 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-0.00213 D254 3.12516 -0.00000 0.00031 0.00091 0.00123 3.12639 D255 3.11897 0.00001 0.00032 0.00019 0.00051 3.11948 D256 -0.03644 0.00001 0.00098 0.00027 0.00125 -0.03519 D257 0.00435 -0.00001 0.00016 -0.00051 -0.00035 0.00400 D258 3.11351 -0.00001 0.00055 -0.00028 0.00028 3.11379 D259 -3.12564 -0.00001 -0.00039 -0.00058 -0.00097 -3.12660 D260 -0.01647 -0.00001 0.00001 -0.00035 -0.00035 -0.01682 D261 -3.12320 0.00000 -0.00069 0.00018 -0.00051 -3.12371 D262 0.01421 0.00000 -0.00043 -0.00016 -0.00059 0.01361 D263 0.00319 0.00000 0.00003 0.00028 0.00031 0.00349 D264 3.14059 0.00000 0.00029 -0.00007 0.00022 3.14081 D265 3.11987 0.00001 0.00046 0.00047 0.00093 3.12080 D266 -0.01455 0.00002 0.00036 0.00047 0.00084 -0.01371 D267 0.01813 0.00001 -0.00002 0.00018 0.00017 0.01830 D268 -3.11628 0.00001 -0.00012 0.00019 0.00007 -3.11622 D269 -0.00707 -0.00000 0.00000 0.00004 0.00004 -0.00703 D270 3.13768 -0.00000 -0.00015 0.00000 -0.00015 3.13754 D271 3.12742 -0.00000 0.00010 0.00004 0.00014 3.12756 D272 -0.01101 -0.00000 -0.00005 -0.00000 -0.00005 -0.01106 D273 -0.00579 -0.00000 0.00003 -0.00011 -0.00008 -0.00587 D274 -3.14139 -0.00000 -0.00028 0.00009 -0.00019 -3.14158 D275 3.13262 -0.00000 0.00018 -0.00007 0.00012 3.13274 D276 -0.00298 -0.00000 -0.00013 0.00013 0.00000 -0.00297 D277 0.00765 0.00000 -0.00005 -0.00006 -0.00010 0.00755 D278 -3.12975 0.00000 -0.00031 0.00029 -0.00001 -3.12976 D279 -3.13995 0.00000 0.00027 -0.00026 0.00001 -3.13994 D280 0.00583 0.00000 0.00001 0.00009 0.00010 0.00593 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030894 0.001800 NO RMS Displacement 0.006631 0.001200 NO Predicted change in Energy=-1.390061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663105 -0.006417 -0.004392 2 6 0 -0.041901 1.199108 -0.206641 3 6 0 -1.449801 1.189579 -0.231005 4 6 0 -2.171224 0.014579 -0.004336 5 6 0 -1.467985 -1.168944 0.234988 6 6 0 -0.060735 -1.198089 0.214759 7 7 0 0.592010 -2.423473 0.463831 8 6 0 0.535607 -3.571167 -0.348372 9 6 0 -0.058624 -3.747789 -1.594264 10 6 0 0.054431 -4.997139 -2.192731 11 6 0 0.747853 -6.044380 -1.570868 12 6 0 1.341129 -5.860229 -0.329372 13 6 0 1.234465 -4.615598 0.294467 14 6 0 1.705088 -4.097972 1.560861 15 6 0 1.281911 -2.753901 1.642473 16 6 0 1.505924 -1.982292 2.776761 17 6 0 2.202051 -2.567609 3.828060 18 6 0 2.654587 -3.891964 3.754816 19 6 0 2.404414 -4.664463 2.628315 20 1 0 2.737485 -5.694701 2.581129 21 1 0 3.195092 -4.318530 4.591370 22 1 0 2.394069 -1.986080 4.722066 23 1 0 1.150782 -0.963214 2.844859 24 1 0 1.877682 -6.669978 0.151266 25 1 0 0.819481 -7.005589 -2.065644 26 1 0 -0.403846 -5.160583 -3.161031 27 1 0 -0.592273 -2.946143 -2.088025 28 6 0 -2.202118 -2.347943 0.576201 29 7 0 -2.801715 -3.285164 0.872963 30 7 0 -3.582305 0.022552 -0.016668 31 6 0 -4.409172 0.438526 1.035544 32 6 0 -4.059205 0.912782 2.295484 33 6 0 -5.091715 1.251284 3.162738 34 6 0 -6.435260 1.116401 2.785480 35 6 0 -6.774838 0.635161 1.527801 36 6 0 -5.756305 0.289151 0.637308 37 6 0 -5.744597 -0.237375 -0.711289 38 6 0 -4.390821 -0.391495 -1.083930 39 6 0 -4.018512 -0.868199 -2.336619 40 6 0 -5.035507 -1.204045 -3.222999 41 6 0 -6.385491 -1.064100 -2.871373 42 6 0 -6.747236 -0.580605 -1.620738 43 1 0 -7.791942 -0.469612 -1.354382 44 1 0 -7.153386 -1.334848 -3.586143 45 1 0 -4.776278 -1.580041 -4.205757 46 1 0 -2.977865 -0.974705 -2.615964 47 1 0 -7.814653 0.527792 1.241569 48 1 0 -7.215665 1.389127 3.485803 49 1 0 -4.849884 1.625320 4.150660 50 1 0 -3.023801 1.015135 2.594999 51 6 0 -2.165749 2.381968 -0.564707 52 7 0 -2.750888 3.329951 -0.856099 53 7 0 0.624353 2.424421 -0.418996 54 6 0 1.328502 2.794460 -1.577173 55 6 0 1.563232 2.065195 -2.736626 56 6 0 2.274269 2.685680 -3.757379 57 6 0 2.731694 4.004146 -3.629950 58 6 0 2.471693 4.735091 -2.478251 59 6 0 1.757371 4.132523 -1.440997 60 6 0 1.275849 4.605731 -0.161550 61 6 0 0.565575 3.541887 0.434515 62 6 0 -0.040092 3.674254 1.680286 63 6 0 0.073232 4.899625 2.326610 64 6 0 0.777434 5.965987 1.751196 65 6 0 1.382065 5.825608 0.509418 66 1 0 1.927046 6.650137 0.064727 67 1 0 0.848294 6.907692 2.282254 68 1 0 -0.393768 5.028965 3.295881 69 1 0 -0.583288 2.857853 2.138407 70 1 0 2.808691 5.761237 -2.388433 71 1 0 3.283783 4.458987 -4.443722 72 1 0 2.473896 2.136435 -4.669958 73 1 0 1.205424 1.051333 -2.846742 74 7 0 2.075931 -0.024425 -0.030564 75 6 0 2.867771 -0.657440 -1.005228 76 6 0 2.481564 -1.350373 -2.147905 77 6 0 3.481931 -1.859970 -2.967117 78 6 0 4.837817 -1.677073 -2.663388 79 6 0 5.217561 -0.968498 -1.531770 80 6 0 4.228636 -0.449029 -0.693875 81 6 0 4.271537 0.341429 0.515816 82 6 0 2.935064 0.589388 0.897629 83 6 0 2.630315 1.303492 2.051352 84 6 0 3.686729 1.789247 2.812611 85 6 0 5.019006 1.563465 2.440731 86 6 0 5.318067 0.836776 1.296463 87 1 0 6.347898 0.652045 1.013532 88 1 0 5.819912 1.955770 3.056081 89 1 0 3.471230 2.351677 3.713554 90 1 0 1.607870 1.474392 2.357495 91 1 0 6.265818 -0.814644 -1.303202 92 1 0 5.593587 -2.087237 -3.322621 93 1 0 3.203439 -2.407278 -3.860047 94 1 0 1.439934 -1.488282 -2.402300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531857 0.0437358 0.0332407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0982746311 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0801700328 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000129 -0.000598 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161186700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3881 3755. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 5900 5708. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49741911 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074626 0.000015546 0.000016977 2 6 -0.000029538 -0.000016325 0.000067392 3 6 -0.000033672 -0.000003909 0.000003858 4 6 0.000017213 0.000004691 0.000015626 5 6 -0.000038408 -0.000026500 0.000002178 6 6 0.000005152 -0.000042783 0.000002235 7 7 0.000043514 0.000015122 0.000041970 8 6 0.000042024 -0.000036283 0.000009533 9 6 -0.000001739 0.000015469 -0.000005473 10 6 0.000003002 0.000007127 0.000001221 11 6 0.000006618 0.000002452 0.000003912 12 6 -0.000011231 0.000011109 0.000007770 13 6 0.000016407 0.000004115 0.000011220 14 6 -0.000025061 0.000027514 -0.000005888 15 6 0.000012842 0.000013708 -0.000024121 16 6 0.000012632 -0.000017562 0.000013736 17 6 0.000001305 -0.000009853 -0.000001188 18 6 0.000008702 -0.000002646 -0.000003230 19 6 -0.000009644 -0.000009989 0.000013643 20 1 0.000007480 0.000000281 0.000007487 21 1 -0.000002864 -0.000003288 0.000009291 22 1 0.000000250 -0.000003738 0.000008174 23 1 -0.000015367 0.000021402 -0.000039240 24 1 0.000006746 0.000005338 0.000004662 25 1 0.000001288 0.000006901 0.000005883 26 1 -0.000002358 0.000010593 0.000003595 27 1 -0.000009640 0.000011861 0.000006346 28 6 0.000059664 -0.000060870 -0.000000786 29 7 -0.000052898 0.000079170 0.000019878 30 7 0.000004192 -0.000032776 -0.000029178 31 6 0.000009280 -0.000003591 -0.000001216 32 6 0.000008787 -0.000016195 -0.000000509 33 6 -0.000003382 -0.000000036 -0.000003219 34 6 -0.000000502 -0.000002473 -0.000002128 35 6 0.000000788 0.000001436 0.000001030 36 6 -0.000007798 0.000018651 -0.000006519 37 6 -0.000013117 -0.000005007 0.000001985 38 6 0.000000395 -0.000006199 0.000010874 39 6 0.000004096 -0.000005142 -0.000008986 40 6 -0.000001873 0.000000313 0.000003496 41 6 0.000002105 0.000007422 0.000000372 42 6 0.000002228 0.000007681 -0.000000340 43 1 -0.000003526 0.000001946 -0.000001367 44 1 -0.000002264 0.000006599 -0.000001968 45 1 0.000001239 0.000008842 -0.000002909 46 1 0.000004038 -0.000000262 -0.000004843 47 1 -0.000004850 -0.000001619 -0.000003181 48 1 -0.000003679 -0.000004666 -0.000000949 49 1 0.000000626 -0.000003908 0.000001953 50 1 0.000001288 0.000004305 0.000002131 51 6 0.000041674 0.000082755 -0.000001093 52 7 -0.000061583 -0.000080207 -0.000025939 53 7 0.000113013 0.000101093 -0.000093479 54 6 -0.000009914 -0.000030168 -0.000041523 55 6 -0.000012118 0.000020180 0.000087155 56 6 -0.000001308 0.000000333 0.000009265 57 6 0.000018968 -0.000005224 -0.000008800 58 6 -0.000011209 -0.000003808 -0.000006124 59 6 -0.000024598 0.000021338 0.000007087 60 6 0.000002723 -0.000002415 0.000005775 61 6 0.000009584 -0.000007262 -0.000017766 62 6 0.000002847 0.000004772 0.000004991 63 6 -0.000003512 0.000006711 0.000000642 64 6 0.000006878 -0.000004343 -0.000010836 65 6 -0.000006857 -0.000012937 -0.000011779 66 1 0.000005329 -0.000004675 -0.000005329 67 1 -0.000003174 -0.000007847 -0.000007356 68 1 -0.000003527 -0.000006240 -0.000003630 69 1 -0.000006863 0.000008457 -0.000011013 70 1 0.000001310 -0.000003678 0.000002684 71 1 -0.000002618 0.000002291 -0.000008194 72 1 -0.000004221 0.000016375 -0.000001161 73 1 -0.000019501 -0.000059301 -0.000019617 74 7 0.000014593 0.000014328 -0.000019655 75 6 -0.000007043 -0.000040084 0.000019866 76 6 0.000017348 0.000001246 -0.000006190 77 6 0.000004238 -0.000002423 -0.000003747 78 6 0.000008200 0.000005529 -0.000002920 79 6 -0.000023321 0.000021670 0.000032562 80 6 -0.000004991 0.000033851 0.000019536 81 6 0.000011749 -0.000027204 -0.000015768 82 6 -0.000026481 0.000021123 0.000014011 83 6 0.000008381 0.000001860 -0.000000190 84 6 0.000003733 0.000003721 0.000000885 85 6 0.000001814 -0.000000987 0.000001444 86 6 0.000023487 -0.000027825 -0.000021232 87 1 0.000008147 0.000001003 0.000004144 88 1 0.000002365 -0.000001804 0.000003145 89 1 -0.000001328 -0.000009526 -0.000004077 90 1 -0.000023382 -0.000019508 -0.000002752 91 1 0.000008160 -0.000002526 -0.000003035 92 1 0.000004381 -0.000001778 -0.000000882 93 1 -0.000003446 0.000008440 0.000005805 94 1 0.000006210 -0.000009281 -0.000016102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113013 RMS 0.000021986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118387 RMS 0.000017786 Search for a local minimum. Step number 90 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 7.33D-07 DEPred=-1.39D-06 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.45D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 ITU= -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 ITU= -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 ITU= -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00085 0.00414 0.00515 0.00663 Eigenvalues --- 0.00952 0.01068 0.01155 0.01196 0.01284 Eigenvalues --- 0.01378 0.01578 0.01612 0.01649 0.01722 Eigenvalues --- 0.01747 0.01758 0.01775 0.01798 0.01832 Eigenvalues --- 0.01872 0.01889 0.01896 0.01912 0.01917 Eigenvalues --- 0.01928 0.01933 0.01945 0.01946 0.01960 Eigenvalues --- 0.01978 0.02005 0.02021 0.02037 0.02054 Eigenvalues --- 0.02080 0.02101 0.02112 0.02115 0.02120 Eigenvalues --- 0.02124 0.02126 0.02127 0.02136 0.02142 Eigenvalues --- 0.02144 0.02149 0.02153 0.02153 0.02155 Eigenvalues --- 0.02157 0.02158 0.02159 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02163 0.02169 0.02170 Eigenvalues --- 0.02171 0.02179 0.02184 0.02188 0.02192 Eigenvalues --- 0.02194 0.02195 0.02196 0.02198 0.02199 Eigenvalues --- 0.02203 0.02204 0.02208 0.02209 0.02213 Eigenvalues --- 0.02216 0.02220 0.02233 0.02245 0.02268 Eigenvalues --- 0.02289 0.02373 0.02479 0.02594 0.02836 Eigenvalues --- 0.03066 0.03692 0.04615 0.05045 0.05311 Eigenvalues --- 0.05841 0.06815 0.10273 0.13270 0.13556 Eigenvalues --- 0.14914 0.15197 0.15363 0.15556 0.15740 Eigenvalues --- 0.15906 0.15917 0.15940 0.15985 0.15990 Eigenvalues --- 0.15993 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16009 0.16016 0.16028 0.16046 0.16153 Eigenvalues --- 0.16829 0.18792 0.19765 0.20201 0.21052 Eigenvalues --- 0.21491 0.21732 0.21949 0.21958 0.21984 Eigenvalues --- 0.22001 0.22002 0.22079 0.22226 0.22425 Eigenvalues --- 0.22502 0.22596 0.22620 0.22658 0.22674 Eigenvalues --- 0.22824 0.23015 0.23415 0.23731 0.24302 Eigenvalues --- 0.24329 0.24411 0.24441 0.24522 0.24607 Eigenvalues --- 0.24690 0.24787 0.24916 0.24990 0.25024 Eigenvalues --- 0.25130 0.25240 0.25370 0.25832 0.25961 Eigenvalues --- 0.26316 0.26820 0.29824 0.30861 0.34414 Eigenvalues --- 0.35022 0.35085 0.35403 0.35468 0.35540 Eigenvalues --- 0.35564 0.35568 0.35572 0.35574 0.35580 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35584 Eigenvalues --- 0.35587 0.35591 0.35591 0.35601 0.35603 Eigenvalues --- 0.35604 0.35605 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35650 0.35672 0.35702 0.35718 Eigenvalues --- 0.35789 0.35925 0.35998 0.36110 0.36231 Eigenvalues --- 0.36291 0.36648 0.36939 0.37497 0.38118 Eigenvalues --- 0.38720 0.39272 0.39681 0.39977 0.40686 Eigenvalues --- 0.40789 0.40864 0.41082 0.41198 0.41678 Eigenvalues --- 0.41932 0.42192 0.42359 0.42701 0.42723 Eigenvalues --- 0.42767 0.42823 0.42846 0.42920 0.42969 Eigenvalues --- 0.43117 0.43469 0.43642 0.43756 0.43864 Eigenvalues --- 0.43919 0.44149 0.44330 0.44451 0.44591 Eigenvalues --- 0.44630 0.44659 0.44929 0.45042 0.45222 Eigenvalues --- 0.45387 0.45789 0.45985 0.46095 0.46222 Eigenvalues --- 0.46286 0.46338 0.46373 0.46442 0.46703 Eigenvalues --- 0.46799 0.46884 0.46976 0.46980 0.47012 Eigenvalues --- 0.47041 0.47065 0.47166 0.47251 0.47393 Eigenvalues --- 0.47405 0.47440 0.47514 0.47769 0.47839 Eigenvalues --- 0.48857 0.50578 0.53805 0.59694 1.27785 Eigenvalues --- 1.34641 Eigenvalue 1 is 1.12D-05 Eigenvector: D17 D161 D19 D38 D162 1 -0.34374 0.24173 -0.23657 -0.21301 0.20822 D165 D166 D4 D9 D46 1 -0.20007 -0.19736 0.18210 -0.16870 0.15819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.06218123D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37342 0.54022 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.08637 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03333805 RMS(Int)= 0.00015089 Iteration 2 RMS(Cart)= 0.00047747 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66661 0.00001 0.00003 0.00403 0.00406 2.67067 R2 2.66716 0.00001 0.00025 0.00400 0.00426 2.67142 R3 2.67053 -0.00003 0.00001 0.00084 0.00084 2.67137 R4 2.66100 -0.00002 -0.00005 0.00220 0.00215 2.66315 R5 2.66604 -0.00002 -0.00006 0.00059 0.00053 2.66657 R6 2.64052 0.00002 -0.00006 -0.00127 -0.00133 2.63919 R7 2.70286 -0.00001 -0.00003 -0.00010 -0.00013 2.70273 R8 2.64058 -0.00005 -0.00001 -0.00194 -0.00194 2.63864 R9 2.66670 -0.00000 0.00007 -0.00105 -0.00097 2.66573 R10 2.66016 -0.00005 -0.00008 0.00189 0.00181 2.66197 R11 2.70265 -0.00002 -0.00003 -0.00056 -0.00060 2.70205 R12 2.66557 -0.00011 -0.00021 -0.00356 -0.00377 2.66180 R13 2.65912 -0.00005 0.00003 0.00206 0.00210 2.66122 R14 2.65528 0.00003 0.00004 -0.00176 -0.00172 2.65356 R15 2.62974 -0.00003 -0.00004 0.00051 0.00047 2.63022 R16 2.66745 -0.00004 -0.00007 0.00063 0.00057 2.66802 R17 2.62653 -0.00002 0.00001 -0.00009 -0.00008 2.62644 R18 2.04511 0.00000 0.00007 -0.00048 -0.00042 2.04470 R19 2.64849 0.00000 -0.00000 -0.00015 -0.00016 2.64833 R20 2.04784 -0.00000 -0.00000 -0.00005 -0.00005 2.04778 R21 2.62339 0.00001 0.00003 -0.00030 -0.00028 2.62311 R22 2.04742 -0.00000 0.00000 -0.00002 -0.00002 2.04740 R23 2.63863 -0.00001 -0.00001 0.00011 0.00009 2.63872 R24 2.04806 -0.00001 0.00000 -0.00005 -0.00005 2.04801 R25 2.73402 0.00002 0.00005 0.00058 0.00062 2.73464 R26 2.66730 0.00001 0.00002 -0.00055 -0.00054 2.66676 R27 2.63847 -0.00001 -0.00003 -0.00002 -0.00005 2.63842 R28 2.62677 0.00003 -0.00009 0.00018 0.00009 2.62686 R29 2.62694 0.00000 0.00004 0.00014 0.00018 2.62711 R30 2.04342 0.00002 0.00005 0.00081 0.00086 2.04428 R31 2.64836 -0.00001 -0.00001 -0.00052 -0.00053 2.64783 R32 2.04780 -0.00000 -0.00000 0.00004 0.00004 2.04784 R33 2.62417 -0.00001 0.00004 0.00044 0.00048 2.62464 R34 2.04748 -0.00000 0.00000 -0.00011 -0.00011 2.04737 R35 2.04802 -0.00001 0.00001 -0.00015 -0.00014 2.04788 R36 2.17603 -0.00010 -0.00001 0.00009 0.00009 2.17612 R37 2.64824 -0.00000 -0.00007 -0.00108 -0.00115 2.64709 R38 2.64844 -0.00000 -0.00002 -0.00088 -0.00090 2.64753 R39 2.62858 -0.00001 0.00002 -0.00045 -0.00043 2.62815 R40 2.66958 -0.00001 0.00002 -0.00076 -0.00073 2.66885 R41 2.62719 -0.00000 0.00000 -0.00011 -0.00011 2.62708 R42 2.04601 -0.00000 0.00001 0.00010 0.00011 2.04612 R43 2.64941 -0.00000 0.00001 0.00041 0.00041 2.64983 R44 2.04787 -0.00000 0.00000 0.00001 0.00001 2.04788 R45 2.62438 -0.00000 0.00000 0.00011 0.00011 2.62449 R46 2.04742 -0.00000 0.00000 -0.00004 -0.00004 2.04738 R47 2.63893 -0.00001 0.00000 0.00021 0.00022 2.63915 R48 2.04813 -0.00000 0.00000 -0.00004 -0.00004 2.04809 R49 2.73592 0.00000 -0.00000 0.00027 0.00026 2.73618 R50 2.66935 -0.00001 0.00000 -0.00053 -0.00053 2.66882 R51 2.63899 -0.00000 0.00001 0.00005 0.00006 2.63904 R52 2.62875 -0.00001 -0.00000 -0.00078 -0.00078 2.62797 R53 2.62715 -0.00000 -0.00000 0.00006 0.00006 2.62721 R54 2.04608 -0.00000 0.00000 -0.00009 -0.00009 2.04599 R55 2.64945 -0.00000 0.00001 0.00044 0.00046 2.64990 R56 2.04788 -0.00000 0.00000 -0.00001 -0.00001 2.04787 R57 2.62442 -0.00000 -0.00000 0.00008 0.00008 2.62449 R58 2.04742 -0.00000 0.00000 -0.00005 -0.00005 2.04737 R59 2.04813 -0.00000 0.00000 -0.00001 -0.00001 2.04812 R60 2.17603 -0.00010 -0.00001 0.00011 0.00009 2.17613 R61 2.65513 0.00003 0.00014 0.00079 0.00098 2.65611 R62 2.65953 -0.00001 -0.00009 0.00219 0.00215 2.66168 R63 2.62615 0.00009 0.00014 0.00156 0.00171 2.62785 R64 2.66772 0.00000 0.00005 0.00059 0.00063 2.66835 R65 2.62700 0.00000 -0.00002 0.00031 0.00029 2.62729 R66 2.04236 0.00005 0.00013 -0.00095 -0.00083 2.04154 R67 2.64820 -0.00001 -0.00000 -0.00114 -0.00115 2.64705 R68 2.04782 -0.00001 -0.00000 0.00005 0.00005 2.04787 R69 2.62413 -0.00000 -0.00001 -0.00039 -0.00041 2.62372 R70 2.04746 -0.00000 0.00001 -0.00014 -0.00013 2.04733 R71 2.63834 -0.00000 0.00001 0.00015 0.00016 2.63850 R72 2.04807 -0.00001 0.00001 -0.00014 -0.00013 2.04794 R73 2.73376 0.00002 -0.00001 -0.00073 -0.00081 2.73295 R74 2.66682 0.00001 0.00001 0.00042 0.00042 2.66724 R75 2.63858 -0.00001 -0.00001 0.00026 0.00025 2.63883 R76 2.62957 0.00000 -0.00001 -0.00007 -0.00008 2.62949 R77 2.62673 -0.00001 0.00001 0.00005 0.00006 2.62678 R78 2.04532 -0.00001 0.00005 -0.00075 -0.00070 2.04461 R79 2.64840 -0.00002 -0.00001 -0.00057 -0.00059 2.64781 R80 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R81 2.62345 0.00000 0.00003 -0.00058 -0.00056 2.62289 R82 2.04741 -0.00000 -0.00000 -0.00004 -0.00004 2.04738 R83 2.04807 -0.00001 0.00000 -0.00004 -0.00003 2.04804 R84 2.65753 -0.00000 0.00014 0.00161 0.00176 2.65928 R85 2.65667 -0.00002 -0.00000 0.00176 0.00177 2.65844 R86 2.62871 -0.00002 -0.00002 -0.00115 -0.00117 2.62753 R87 2.66735 -0.00001 -0.00003 -0.00031 -0.00035 2.66700 R88 2.62633 -0.00000 -0.00001 0.00053 0.00052 2.62685 R89 2.04294 0.00000 0.00001 -0.00087 -0.00085 2.04209 R90 2.64840 0.00001 0.00001 -0.00066 -0.00064 2.64776 R91 2.04792 -0.00000 0.00000 0.00003 0.00003 2.04795 R92 2.62314 0.00000 -0.00000 -0.00004 -0.00004 2.62311 R93 2.04755 -0.00000 0.00000 -0.00005 -0.00005 2.04750 R94 2.63878 0.00001 -0.00000 0.00012 0.00012 2.63890 R95 2.04820 -0.00001 0.00001 -0.00017 -0.00017 2.04804 R96 2.73196 0.00001 0.00001 -0.00046 -0.00046 2.73150 R97 2.66808 -0.00002 -0.00004 -0.00031 -0.00035 2.66773 R98 2.63886 -0.00002 -0.00002 -0.00016 -0.00018 2.63868 R99 2.62794 -0.00001 0.00005 -0.00040 -0.00036 2.62758 R100 2.62630 -0.00001 0.00001 0.00027 0.00028 2.62658 R101 2.04259 -0.00002 0.00003 -0.00112 -0.00109 2.04150 R102 2.64847 -0.00001 -0.00002 -0.00051 -0.00052 2.64795 R103 2.04795 -0.00000 0.00000 0.00003 0.00003 2.04798 R104 2.62316 -0.00000 0.00002 -0.00018 -0.00016 2.62300 R105 2.04755 -0.00000 0.00000 -0.00010 -0.00009 2.04746 R106 2.04818 -0.00001 -0.00000 -0.00005 -0.00005 2.04812 A1 2.07984 -0.00004 -0.00001 -0.00080 -0.00081 2.07903 A2 2.10333 0.00003 -0.00027 -0.00061 -0.00091 2.10242 A3 2.09999 0.00002 0.00029 0.00148 0.00175 2.10174 A4 2.09004 -0.00000 0.00007 -0.00112 -0.00106 2.08898 A5 2.12659 0.00003 -0.00018 0.00605 0.00585 2.13244 A6 2.06626 -0.00003 0.00012 -0.00515 -0.00505 2.06121 A7 2.11658 0.00002 -0.00010 0.00047 0.00036 2.11694 A8 2.09309 -0.00004 0.00007 0.00171 0.00177 2.09486 A9 2.07196 0.00002 0.00005 -0.00167 -0.00164 2.07032 A10 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D124 0.00152 -0.00000 -0.00017 -0.00122 -0.00140 0.00012 D125 -0.00331 0.00000 0.00010 0.00011 0.00020 -0.00311 D126 3.13641 -0.00000 0.00019 0.00003 0.00022 3.13663 D127 3.14090 0.00000 0.00004 0.00015 0.00019 3.14110 D128 -0.00256 -0.00000 0.00013 0.00008 0.00021 -0.00235 D129 -0.00165 0.00000 0.00019 0.00282 0.00300 0.00135 D130 3.13364 -0.00000 0.00034 -0.00517 -0.00483 3.12881 D131 -3.14137 0.00000 0.00009 0.00289 0.00298 -3.13839 D132 -0.00608 -0.00000 0.00025 -0.00510 -0.00485 -0.01093 D133 0.00174 0.00000 -0.00004 -0.00149 -0.00153 0.00022 D134 -3.13489 0.00000 -0.00017 0.00627 0.00610 -3.12879 D135 -3.13411 0.00000 -0.00018 0.00580 0.00562 -3.12849 D136 0.01245 0.00000 -0.00031 0.01355 0.01324 0.02569 D137 -0.00182 -0.00001 -0.00014 -0.00046 -0.00060 -0.00241 D138 -3.12998 -0.00000 -0.00066 -0.00179 -0.00245 -3.13244 D139 3.13566 -0.00001 -0.00003 -0.00689 -0.00692 3.12874 D140 0.00749 -0.00000 -0.00055 -0.00822 -0.00878 -0.00128 D141 3.13477 0.00000 0.00035 -0.00478 -0.00443 3.13034 D142 -0.00520 0.00000 0.00022 -0.00493 -0.00471 -0.00991 D143 -0.00138 0.00000 0.00020 0.00373 0.00393 0.00254 D144 -3.14135 0.00000 0.00008 0.00357 0.00365 -3.13771 D145 -3.13368 0.00001 -0.00012 0.00534 0.00522 -3.12846 D146 0.00701 0.00000 -0.00031 0.00317 0.00286 0.00987 D147 -0.00851 0.00001 0.00052 0.00698 0.00750 -0.00101 D148 3.13218 0.00000 0.00033 0.00482 0.00515 3.13733 D149 0.00368 -0.00000 -0.00016 -0.00149 -0.00164 0.00204 D150 -3.13957 -0.00000 -0.00022 -0.00264 -0.00286 3.14076 D151 -3.13702 0.00000 0.00004 0.00066 0.00070 -3.13632 D152 0.00292 -0.00000 -0.00002 -0.00049 -0.00052 0.00241 D153 0.00215 -0.00000 -0.00017 -0.00277 -0.00294 -0.00079 D154 3.14132 -0.00000 -0.00004 -0.00152 -0.00156 3.13976 D155 -3.13778 -0.00000 -0.00012 -0.00161 -0.00172 -3.13950 D156 0.00139 0.00000 0.00002 -0.00036 -0.00034 0.00105 D157 -0.00329 0.00000 0.00015 0.00158 0.00173 -0.00156 D158 3.13668 0.00000 0.00027 0.00173 0.00201 3.13869 D159 3.14074 0.00000 0.00002 0.00032 0.00034 3.14108 D160 -0.00248 0.00000 0.00014 0.00048 0.00062 -0.00185 D161 -0.03129 0.00000 -0.00047 0.04828 0.04781 0.01652 D162 3.06038 0.00001 -0.00017 0.03877 0.03860 3.09898 D163 -3.05680 -0.00002 -0.00012 0.00087 0.00077 -3.05603 D164 0.03487 -0.00001 0.00018 -0.00864 -0.00845 0.02642 D165 -3.06433 0.00001 0.00009 -0.03880 -0.03869 -3.10302 D166 0.09594 0.00000 0.00038 -0.04066 -0.04026 0.05568 D167 -0.03770 0.00001 -0.00025 0.00819 0.00793 -0.02977 D168 3.12257 0.00001 0.00004 0.00634 0.00637 3.12893 D169 3.11732 -0.00000 0.00009 -0.00604 -0.00594 3.11138 D170 -0.02175 -0.00002 -0.00029 -0.01318 -0.01346 -0.03521 D171 0.03132 -0.00001 -0.00024 0.00446 0.00422 0.03554 D172 -3.10775 -0.00003 -0.00062 -0.00267 -0.00329 -3.11104 D173 -3.12985 0.00000 -0.00018 0.00521 0.00503 -3.12482 D174 -0.01867 0.00001 -0.00004 0.00571 0.00567 -0.01300 D175 -0.03366 0.00001 0.00010 -0.00332 -0.00321 -0.03687 D176 3.07752 0.00001 0.00024 -0.00282 -0.00257 3.07495 D177 -0.00822 0.00000 0.00017 -0.00307 -0.00290 -0.01112 D178 3.13708 -0.00000 0.00004 -0.00280 -0.00277 3.13431 D179 3.13086 0.00002 0.00055 0.00402 0.00457 3.13543 D180 -0.00702 0.00001 0.00041 0.00429 0.00471 -0.00231 D181 -0.01267 0.00001 0.00004 0.00049 0.00053 -0.01214 D182 3.14085 -0.00000 -0.00004 0.00036 0.00032 3.14117 D183 3.12520 0.00001 0.00017 0.00022 0.00040 3.12560 D184 -0.00447 0.00000 0.00010 0.00009 0.00019 -0.00428 D185 0.01059 -0.00001 -0.00018 0.00075 0.00057 0.01115 D186 -3.12019 -0.00001 -0.00004 0.00100 0.00096 -3.11923 D187 3.14022 0.00000 -0.00011 0.00088 0.00077 3.14099 D188 0.00944 0.00000 0.00003 0.00114 0.00117 0.01061 D189 0.01187 -0.00000 0.00012 0.00066 0.00077 0.01264 D190 -3.08976 -0.00001 -0.00006 -0.00004 -0.00010 -3.08987 D191 -3.14052 -0.00000 -0.00003 0.00040 0.00038 -3.14014 D192 0.04103 -0.00001 -0.00020 -0.00029 -0.00050 0.04053 D193 -0.00444 -0.00000 -0.00011 -0.00069 -0.00080 -0.00524 D194 -3.13863 -0.00001 -0.00015 -0.00563 -0.00577 3.13878 D195 3.10078 0.00000 0.00005 -0.00005 0.00001 3.10078 D196 -0.03341 -0.00000 0.00001 -0.00498 -0.00497 -0.03838 D197 0.02587 -0.00000 0.00022 -0.00458 -0.00436 0.02152 D198 -3.13265 -0.00000 -0.00004 -0.00287 -0.00291 -3.13556 D199 -3.12192 -0.00000 0.00025 -0.00045 -0.00019 -3.12211 D200 0.00274 0.00000 -0.00001 0.00126 0.00125 0.00399 D201 3.12798 0.00000 0.00005 0.00571 0.00575 3.13372 D202 -0.01131 0.00000 0.00008 0.00711 0.00719 -0.00411 D203 -0.00548 -0.00000 0.00000 0.00028 0.00028 -0.00520 D204 3.13842 -0.00000 0.00004 0.00169 0.00173 3.14015 D205 3.12349 0.00000 -0.00030 0.00051 0.00021 3.12370 D206 -0.01875 0.00001 -0.00028 0.00141 0.00113 -0.01761 D207 0.00269 -0.00000 0.00003 -0.00157 -0.00155 0.00114 D208 -3.13955 0.00000 0.00005 -0.00067 -0.00063 -3.14018 D209 -0.00540 0.00000 -0.00003 0.00039 0.00036 -0.00505 D210 3.13671 0.00000 0.00002 0.00364 0.00366 3.14036 D211 3.13683 -0.00000 -0.00005 -0.00050 -0.00056 3.13627 D212 -0.00425 -0.00000 -0.00000 0.00275 0.00274 -0.00151 D213 0.00271 0.00000 0.00003 0.00113 0.00115 0.00386 D214 -3.13977 0.00000 0.00002 0.00248 0.00250 -3.13726 D215 -3.13940 -0.00000 -0.00002 -0.00214 -0.00216 -3.14156 D216 0.00131 -0.00000 -0.00003 -0.00078 -0.00081 0.00050 D217 0.00286 -0.00000 -0.00001 -0.00145 -0.00146 0.00140 D218 -3.14105 -0.00000 -0.00004 -0.00286 -0.00290 3.13923 D219 -3.13785 -0.00000 -0.00001 -0.00281 -0.00281 -3.14066 D220 0.00143 -0.00000 -0.00004 -0.00422 -0.00426 -0.00283 D221 0.03776 -0.00002 0.00001 -0.00966 -0.00965 0.02811 D222 3.13696 -0.00002 0.00026 -0.00750 -0.00724 3.12972 D223 -3.09620 -0.00001 -0.00040 -0.00940 -0.00979 -3.10600 D224 0.00300 -0.00002 -0.00015 -0.00724 -0.00739 -0.00439 D225 -3.13825 0.00001 -0.00048 -0.00201 -0.00249 -3.14074 D226 0.03858 0.00002 -0.00007 0.00246 0.00238 0.04096 D227 -0.00436 0.00001 -0.00007 -0.00227 -0.00234 -0.00670 D228 -3.11072 0.00001 0.00034 0.00219 0.00253 -3.10819 D229 3.11740 -0.00001 -0.00013 -0.00508 -0.00520 3.11219 D230 -0.01792 -0.00002 -0.00008 -0.00675 -0.00683 -0.02475 D231 0.02285 -0.00000 -0.00040 -0.00751 -0.00791 0.01493 D232 -3.11247 -0.00001 -0.00036 -0.00918 -0.00954 -3.12201 D233 -3.12534 0.00002 0.00028 0.00732 0.00759 -3.11775 D234 -0.00052 0.00003 0.00030 0.01364 0.01394 0.01342 D235 -0.02206 0.00001 0.00051 0.00927 0.00978 -0.01229 D236 3.10276 0.00002 0.00053 0.01559 0.01612 3.11888 D237 -0.00806 -0.00000 0.00009 0.00094 0.00103 -0.00703 D238 3.13655 0.00000 0.00011 0.00403 0.00413 3.14069 D239 3.12733 0.00000 0.00005 0.00258 0.00263 3.12996 D240 -0.01125 0.00000 0.00006 0.00567 0.00573 -0.00551 D241 -0.00769 0.00000 0.00011 0.00393 0.00404 -0.00364 D242 3.14136 -0.00000 0.00014 0.00146 0.00159 -3.14023 D243 3.13087 0.00000 0.00010 0.00082 0.00092 3.13180 D244 -0.00326 -0.00000 0.00012 -0.00165 -0.00153 -0.00479 D245 0.00872 0.00000 -0.00001 -0.00221 -0.00223 0.00649 D246 -3.12673 -0.00001 -0.00015 -0.00433 -0.00448 -3.13120 D247 -3.14036 0.00001 -0.00004 0.00027 0.00023 -3.14013 D248 0.00739 -0.00000 -0.00017 -0.00185 -0.00202 0.00537 D249 0.00576 -0.00001 -0.00029 -0.00420 -0.00449 0.00127 D250 -3.11385 -0.00002 -0.00032 -0.01250 -0.01282 -3.12666 D251 3.14121 0.00000 -0.00015 -0.00209 -0.00224 3.13897 D252 0.02161 -0.00001 -0.00018 -0.01039 -0.01057 0.01104 D253 -0.00213 -0.00002 -0.00034 -0.01482 -0.01515 -0.01728 D254 3.12639 -0.00002 -0.00075 -0.01386 -0.01460 3.11179 D255 3.11948 -0.00001 -0.00031 -0.00727 -0.00758 3.11190 D256 -0.03519 -0.00001 -0.00072 -0.00630 -0.00702 -0.04221 D257 0.00400 0.00001 0.00025 0.01059 0.01085 0.01485 D258 3.11379 0.00000 -0.00011 0.00658 0.00647 3.12026 D259 -3.12660 0.00001 0.00060 0.00980 0.01039 -3.11621 D260 -0.01682 -0.00000 0.00023 0.00578 0.00601 -0.01080 D261 -3.12371 -0.00001 0.00026 -0.00334 -0.00308 -3.12679 D262 0.01361 -0.00000 0.00032 -0.00374 -0.00342 0.01019 D263 0.00349 -0.00000 -0.00019 -0.00228 -0.00247 0.00102 D264 3.14081 0.00000 -0.00013 -0.00269 -0.00281 3.13800 D265 3.12080 -0.00000 -0.00057 -0.01033 -0.01091 3.10989 D266 -0.01371 0.00000 -0.00054 -0.00894 -0.00948 -0.02319 D267 0.01830 0.00000 -0.00012 -0.00542 -0.00554 0.01276 D268 -3.11622 0.00001 -0.00008 -0.00402 -0.00411 -3.12032 D269 -0.00703 -0.00000 -0.00002 0.00173 0.00171 -0.00532 D270 3.13754 0.00000 0.00009 0.00494 0.00503 -3.14062 D271 3.12756 -0.00001 -0.00006 0.00035 0.00030 3.12786 D272 -0.01106 -0.00000 0.00005 0.00357 0.00362 -0.00744 D273 -0.00587 -0.00000 0.00005 0.00162 0.00168 -0.00419 D274 -3.14158 -0.00000 0.00011 0.00090 0.00101 -3.14057 D275 3.13274 -0.00001 -0.00006 -0.00161 -0.00166 3.13107 D276 -0.00297 -0.00001 -0.00000 -0.00233 -0.00233 -0.00530 D277 0.00755 0.00000 0.00005 -0.00131 -0.00126 0.00629 D278 -3.12976 -0.00000 -0.00001 -0.00091 -0.00092 -3.13068 D279 -3.13994 0.00000 -0.00000 -0.00059 -0.00059 -3.14053 D280 0.00593 -0.00000 -0.00007 -0.00018 -0.00025 0.00568 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.165878 0.001800 NO RMS Displacement 0.033363 0.001200 NO Predicted change in Energy=-5.597839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654267 -0.016059 -0.022312 2 6 0 -0.042133 1.198449 -0.215425 3 6 0 -1.451229 1.199099 -0.238223 4 6 0 -2.180787 0.028374 -0.019955 5 6 0 -1.488970 -1.161463 0.215312 6 6 0 -0.081053 -1.203286 0.197268 7 7 0 0.555952 -2.429278 0.471530 8 6 0 0.498647 -3.590726 -0.322788 9 6 0 -0.081026 -3.781962 -1.573650 10 6 0 0.034092 -5.039956 -2.153213 11 6 0 0.717099 -6.080369 -1.508956 12 6 0 1.302601 -5.879445 -0.266536 13 6 0 1.195043 -4.625614 0.338554 14 6 0 1.670343 -4.085384 1.594087 15 6 0 1.248173 -2.740114 1.653051 16 6 0 1.473895 -1.948197 2.772972 17 6 0 2.170969 -2.514696 3.834031 18 6 0 2.620485 -3.840871 3.784323 19 6 0 2.369750 -4.632927 2.671297 20 1 0 2.699128 -5.664973 2.643390 21 1 0 3.160606 -4.253102 4.628206 22 1 0 2.366718 -1.916739 4.716341 23 1 0 1.126012 -0.924876 2.818303 24 1 0 1.833258 -6.683887 0.229258 25 1 0 0.791984 -7.048336 -1.989857 26 1 0 -0.407993 -5.213646 -3.127209 27 1 0 -0.594754 -2.982110 -2.090430 28 6 0 -2.241089 -2.330843 0.549048 29 7 0 -2.865835 -3.253087 0.840994 30 7 0 -3.591299 0.044539 -0.030226 31 6 0 -4.414546 0.459090 1.024574 32 6 0 -4.059341 0.915921 2.289224 33 6 0 -5.088413 1.256832 3.159525 34 6 0 -6.433411 1.141061 2.780291 35 6 0 -6.777791 0.678924 1.516701 36 6 0 -5.762471 0.332673 0.622461 37 6 0 -5.754763 -0.182270 -0.730779 38 6 0 -4.402561 -0.350434 -1.101996 39 6 0 -4.032226 -0.823404 -2.356224 40 6 0 -5.051122 -1.132719 -3.250093 41 6 0 -6.400248 -0.972250 -2.903008 42 6 0 -6.759353 -0.497631 -1.648175 43 1 0 -7.803084 -0.372344 -1.384368 44 1 0 -7.169471 -1.221192 -3.624208 45 1 0 -4.794000 -1.502796 -4.235640 46 1 0 -2.992356 -0.944976 -2.632103 47 1 0 -7.818502 0.586391 1.228630 48 1 0 -7.211068 1.413602 3.483704 49 1 0 -4.842733 1.617354 4.151521 50 1 0 -3.022836 1.004423 2.589558 51 6 0 -2.161429 2.400996 -0.549016 52 7 0 -2.748117 3.355500 -0.815099 53 7 0 0.626635 2.421990 -0.431916 54 6 0 1.370051 2.773304 -1.571870 55 6 0 1.608275 2.042716 -2.730860 56 6 0 2.357549 2.646235 -3.734501 57 6 0 2.846835 3.951168 -3.593540 58 6 0 2.582010 4.685667 -2.445466 59 6 0 1.830752 4.099926 -1.424685 60 6 0 1.336288 4.584131 -0.154808 61 6 0 0.585629 3.538976 0.425133 62 6 0 -0.037893 3.686820 1.660262 63 6 0 0.100024 4.906459 2.312684 64 6 0 0.845304 5.953098 1.753793 65 6 0 1.466128 5.798605 0.522055 66 1 0 2.040785 6.608888 0.088722 67 1 0 0.936566 6.890049 2.290081 68 1 0 -0.377696 5.045370 3.275386 69 1 0 -0.612677 2.886453 2.107117 70 1 0 2.943347 5.702501 -2.345737 71 1 0 3.427973 4.392720 -4.394205 72 1 0 2.562256 2.094264 -4.644338 73 1 0 1.229657 1.037883 -2.849529 74 7 0 2.067402 -0.043672 -0.047582 75 6 0 2.857897 -0.689046 -1.016556 76 6 0 2.469216 -1.396738 -2.148544 77 6 0 3.467516 -1.911131 -2.967742 78 6 0 4.823995 -1.719599 -2.673698 79 6 0 5.206762 -1.001331 -1.549255 80 6 0 4.219619 -0.478988 -0.710944 81 6 0 4.266296 0.309258 0.499759 82 6 0 2.931348 0.571413 0.876710 83 6 0 2.631589 1.293903 2.026281 84 6 0 3.691014 1.767474 2.791297 85 6 0 5.021753 1.523574 2.426462 86 6 0 5.315815 0.792030 1.284095 87 1 0 6.344268 0.593636 1.005548 88 1 0 5.825081 1.905793 3.044908 89 1 0 3.478215 2.332058 3.691554 90 1 0 1.611011 1.479659 2.327940 91 1 0 6.255422 -0.843970 -1.325386 92 1 0 5.577617 -2.132626 -3.333559 93 1 0 3.186118 -2.466673 -3.854678 94 1 0 1.426929 -1.543095 -2.393432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533698 0.0436389 0.0332219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.8711930852 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.8530872710 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.25D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.76D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.001464 0.001421 0.004490 Ang= 0.57 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159563547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 7111. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3879 3723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 7111. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-14 for 4045 4017. Error on total polarization charges = 0.09884 SCF Done: E(RB3LYP) = -2482.49720953 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383813 0.000645850 -0.000225728 2 6 0.000831666 -0.000254896 0.001622821 3 6 -0.000769918 0.000502802 -0.000576303 4 6 0.000222585 -0.000169621 -0.000281332 5 6 -0.001123992 -0.000078289 0.000792899 6 6 0.000854329 0.001756424 -0.001055270 7 7 -0.000762271 -0.001162762 0.001713745 8 6 -0.000733521 0.000531858 0.000081107 9 6 -0.000311109 0.000050867 -0.000173431 10 6 -0.000242233 0.000087979 0.000068651 11 6 -0.000045198 -0.000076182 0.000158587 12 6 0.000197471 -0.000047486 -0.000323014 13 6 0.000033319 0.000311780 0.000200252 14 6 0.000517201 -0.000318352 -0.000335092 15 6 -0.000159031 0.000280810 -0.000419308 16 6 -0.000343127 0.000373377 0.000229013 17 6 0.000229745 0.000165136 0.000154070 18 6 -0.000187163 -0.000227466 0.000164618 19 6 0.000280523 -0.000169833 -0.000203935 20 1 -0.000137822 -0.000002830 0.000004766 21 1 -0.000044337 -0.000054232 0.000000490 22 1 0.000045179 -0.000017283 0.000020899 23 1 0.000036278 -0.000572197 -0.000705320 24 1 -0.000167818 0.000069371 0.000047500 25 1 0.000077956 -0.000030907 -0.000021797 26 1 0.000184634 -0.000040446 -0.000079392 27 1 0.000622309 0.000041087 -0.000270315 28 6 0.000001095 -0.000184854 -0.000438070 29 7 -0.000401168 -0.000159519 0.000108203 30 7 0.000325129 0.000157003 0.000083643 31 6 -0.000299844 0.000491635 0.000068878 32 6 0.000146367 0.000170098 -0.000188674 33 6 0.000075178 -0.000003840 -0.000054057 34 6 -0.000088599 0.000028917 0.000034925 35 6 -0.000094933 0.000082143 0.000054190 36 6 0.000219992 -0.000659587 -0.000186952 37 6 0.000279544 0.000612510 0.000236224 38 6 -0.000249600 -0.000086170 -0.000204314 39 6 0.000303098 0.000092664 0.000463669 40 6 0.000083848 0.000018467 0.000053226 41 6 -0.000114366 -0.000144044 -0.000038295 42 6 -0.000065246 -0.000161529 -0.000075769 43 1 0.000010628 -0.000008659 0.000042538 44 1 0.000000863 0.000005399 0.000024078 45 1 0.000040954 -0.000043355 0.000000248 46 1 -0.000041117 0.000017804 0.000021669 47 1 0.000015100 0.000011806 -0.000025062 48 1 -0.000000985 0.000019838 -0.000008335 49 1 0.000040890 -0.000012650 -0.000011153 50 1 0.000046183 -0.000082475 -0.000031206 51 6 0.000163488 -0.000083610 0.000276569 52 7 -0.000244891 -0.000096600 0.000160996 53 7 -0.001196692 -0.000245795 -0.000875754 54 6 0.000302398 0.000215561 0.000917803 55 6 -0.000386555 0.000085438 -0.000756086 56 6 0.000298778 -0.000382041 -0.000140476 57 6 -0.000075457 0.000241844 0.000021605 58 6 0.000106940 0.000061215 -0.000135346 59 6 -0.000042898 -0.000293434 0.000107148 60 6 0.000036380 -0.000182202 -0.000281949 61 6 0.000207498 0.000117076 0.000191650 62 6 -0.000048150 -0.000054567 -0.000038638 63 6 -0.000165186 -0.000179919 -0.000205403 64 6 0.000027653 0.000053118 -0.000083537 65 6 0.000101428 -0.000002781 0.000323953 66 1 -0.000137889 -0.000073048 -0.000025880 67 1 0.000087240 0.000029819 0.000022321 68 1 0.000099165 0.000017421 0.000053592 69 1 0.000001872 -0.000349049 -0.000163211 70 1 -0.000016518 0.000040303 -0.000013228 71 1 -0.000033042 0.000080406 0.000002413 72 1 0.000055206 -0.000041451 -0.000052735 73 1 0.000244846 -0.000518145 0.000192243 74 7 -0.000306798 -0.000250075 -0.000120914 75 6 0.000298778 0.000149584 0.000019172 76 6 -0.000052316 0.000022622 0.000199902 77 6 0.000384056 0.000126500 0.000159811 78 6 -0.000066582 0.000015471 -0.000010478 79 6 0.000199097 -0.000207259 -0.000181970 80 6 -0.000092454 -0.000695020 -0.000621385 81 6 0.000010225 0.000717688 0.000525686 82 6 0.000240170 -0.000273064 -0.000310164 83 6 -0.000306073 -0.000007164 -0.000126910 84 6 0.000204895 0.000013127 -0.000114984 85 6 0.000025142 -0.000063365 0.000067943 86 6 -0.000046281 0.000184296 0.000136019 87 1 -0.000001334 0.000024470 0.000054301 88 1 -0.000006613 -0.000024528 -0.000046583 89 1 -0.000022749 0.000120764 0.000080366 90 1 0.000305445 -0.000071002 -0.000213728 91 1 -0.000028876 -0.000002602 -0.000030101 92 1 -0.000027470 0.000034542 0.000011998 93 1 -0.000023282 -0.000115124 -0.000076959 94 1 0.000204925 0.000104420 0.000582139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756424 RMS 0.000341019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560790 RMS 0.000282763 Search for a local minimum. Step number 91 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 2.10D-04 DEPred=-5.60D-06 R=-3.74D+01 Trust test=-3.74D+01 RLast= 1.62D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 ITU= 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 ITU= 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 ITU= 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00006 0.00385 0.00481 0.00672 0.00786 Eigenvalues --- 0.01103 0.01138 0.01272 0.01341 0.01466 Eigenvalues --- 0.01519 0.01548 0.01676 0.01690 0.01754 Eigenvalues --- 0.01765 0.01781 0.01799 0.01808 0.01851 Eigenvalues --- 0.01884 0.01894 0.01911 0.01914 0.01926 Eigenvalues --- 0.01937 0.01942 0.01954 0.01973 0.01981 Eigenvalues --- 0.01998 0.02028 0.02033 0.02068 0.02084 Eigenvalues --- 0.02088 0.02106 0.02116 0.02119 0.02123 Eigenvalues --- 0.02125 0.02126 0.02130 0.02138 0.02142 Eigenvalues --- 0.02150 0.02153 0.02153 0.02153 0.02154 Eigenvalues --- 0.02157 0.02158 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02165 0.02170 0.02173 Eigenvalues --- 0.02177 0.02180 0.02186 0.02189 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02199 0.02200 Eigenvalues --- 0.02205 0.02207 0.02211 0.02213 0.02216 Eigenvalues --- 0.02230 0.02239 0.02260 0.02284 0.02332 Eigenvalues --- 0.02376 0.02433 0.02549 0.02646 0.02859 Eigenvalues --- 0.02979 0.03458 0.04731 0.05065 0.05495 Eigenvalues --- 0.05947 0.07045 0.10020 0.13578 0.14054 Eigenvalues --- 0.14969 0.15108 0.15469 0.15604 0.15751 Eigenvalues --- 0.15901 0.15911 0.15943 0.15984 0.15990 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16011 0.16023 0.16034 0.16088 0.16161 Eigenvalues --- 0.17224 0.18564 0.19447 0.20560 0.21177 Eigenvalues --- 0.21686 0.21748 0.21926 0.21979 0.21993 Eigenvalues --- 0.22001 0.22009 0.22065 0.22197 0.22433 Eigenvalues --- 0.22579 0.22592 0.22635 0.22653 0.22707 Eigenvalues --- 0.22926 0.23015 0.23441 0.23729 0.24102 Eigenvalues --- 0.24319 0.24356 0.24427 0.24499 0.24580 Eigenvalues --- 0.24722 0.24828 0.24890 0.24940 0.25011 Eigenvalues --- 0.25075 0.25164 0.25487 0.25846 0.26278 Eigenvalues --- 0.26477 0.27471 0.29208 0.30400 0.33841 Eigenvalues --- 0.34947 0.35139 0.35380 0.35495 0.35555 Eigenvalues --- 0.35565 0.35569 0.35572 0.35573 0.35580 Eigenvalues --- 0.35582 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35588 0.35590 0.35591 0.35599 0.35603 Eigenvalues --- 0.35604 0.35607 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35678 0.35704 0.35708 0.35760 Eigenvalues --- 0.35790 0.35912 0.36079 0.36126 0.36249 Eigenvalues --- 0.36438 0.36653 0.37144 0.37522 0.37760 Eigenvalues --- 0.39029 0.39465 0.39876 0.40066 0.40717 Eigenvalues --- 0.40833 0.40893 0.41072 0.41511 0.41755 Eigenvalues --- 0.41959 0.42149 0.42524 0.42688 0.42760 Eigenvalues --- 0.42801 0.42860 0.42876 0.42939 0.42977 Eigenvalues --- 0.43173 0.43545 0.43616 0.43797 0.43800 Eigenvalues --- 0.43947 0.44120 0.44328 0.44586 0.44610 Eigenvalues --- 0.44642 0.44661 0.44701 0.45018 0.45462 Eigenvalues --- 0.45698 0.45763 0.46059 0.46102 0.46262 Eigenvalues --- 0.46291 0.46321 0.46474 0.46521 0.46638 Eigenvalues --- 0.46750 0.46906 0.46979 0.46995 0.47003 Eigenvalues --- 0.47007 0.47023 0.47148 0.47304 0.47398 Eigenvalues --- 0.47409 0.47444 0.47514 0.47751 0.48132 Eigenvalues --- 0.48633 0.50397 0.53320 0.59150 1.30783 Eigenvalues --- 1.34641 Eigenvalue 1 is 5.71D-05 Eigenvector: D46 D41 D45 D42 D106 1 0.26275 -0.25667 0.22233 -0.21527 -0.21115 D38 D136 A176 D23 D14 1 -0.17747 0.17088 -0.15205 -0.14898 0.14193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.26188240D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 63 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26555 0.00649 0.00334 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.28875 0.43586 0.00000 Iteration 1 RMS(Cart)= 0.02670334 RMS(Int)= 0.00008577 Iteration 2 RMS(Cart)= 0.00027211 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67067 -0.00156 -0.00291 0.00000 -0.00291 2.66776 R2 2.67142 -0.00153 -0.00273 0.00000 -0.00273 2.66869 R3 2.67137 -0.00089 -0.00060 0.00000 -0.00060 2.67077 R4 2.66315 -0.00062 -0.00165 0.00000 -0.00165 2.66151 R5 2.66657 -0.00112 -0.00050 0.00000 -0.00050 2.66608 R6 2.63919 0.00050 0.00090 0.00000 0.00090 2.64009 R7 2.70273 -0.00009 0.00004 0.00000 0.00004 2.70277 R8 2.63864 0.00094 0.00144 0.00000 0.00144 2.64008 R9 2.66573 0.00063 0.00085 0.00000 0.00085 2.66658 R10 2.66197 -0.00091 -0.00148 0.00000 -0.00148 2.66049 R11 2.70205 0.00016 0.00038 0.00000 0.00038 2.70243 R12 2.66180 0.00106 0.00246 0.00000 0.00246 2.66426 R13 2.66122 -0.00075 -0.00150 0.00000 -0.00150 2.65971 R14 2.65356 0.00118 0.00135 0.00000 0.00135 2.65491 R15 2.63022 -0.00031 -0.00041 0.00000 -0.00041 2.62981 R16 2.66802 -0.00039 -0.00052 0.00000 -0.00053 2.66749 R17 2.62644 0.00002 0.00007 0.00000 0.00007 2.62652 R18 2.04470 0.00020 0.00040 0.00000 0.00040 2.04510 R19 2.64833 0.00003 0.00011 0.00000 0.00011 2.64845 R20 2.04778 0.00001 0.00004 0.00000 0.00004 2.04782 R21 2.62311 0.00011 0.00024 0.00000 0.00024 2.62335 R22 2.04740 0.00001 0.00002 0.00000 0.00002 2.04741 R23 2.63872 -0.00006 -0.00009 0.00000 -0.00009 2.63863 R24 2.04801 0.00001 0.00004 0.00000 0.00004 2.04805 R25 2.73464 -0.00027 -0.00041 0.00000 -0.00040 2.73423 R26 2.66676 0.00043 0.00043 0.00000 0.00043 2.66719 R27 2.63842 0.00000 -0.00001 0.00000 -0.00001 2.63842 R28 2.62686 0.00035 -0.00016 0.00000 -0.00016 2.62670 R29 2.62711 -0.00008 -0.00007 0.00000 -0.00007 2.62704 R30 2.04428 -0.00050 -0.00054 0.00000 -0.00054 2.04374 R31 2.64783 0.00012 0.00037 0.00000 0.00037 2.64820 R32 2.04784 -0.00003 -0.00003 0.00000 -0.00003 2.04781 R33 2.62464 -0.00037 -0.00030 0.00000 -0.00030 2.62434 R34 2.04737 0.00004 0.00009 0.00000 0.00009 2.04746 R35 2.04788 0.00004 0.00011 0.00000 0.00011 2.04799 R36 2.17612 -0.00011 -0.00007 0.00000 -0.00007 2.17605 R37 2.64709 0.00035 0.00073 0.00000 0.00073 2.64783 R38 2.64753 0.00043 0.00061 0.00000 0.00061 2.64815 R39 2.62815 0.00026 0.00033 0.00000 0.00033 2.62848 R40 2.66885 0.00028 0.00059 0.00000 0.00059 2.66944 R41 2.62708 0.00003 0.00008 0.00000 0.00008 2.62716 R42 2.04612 -0.00004 -0.00008 0.00000 -0.00008 2.04605 R43 2.64983 -0.00015 -0.00030 0.00000 -0.00030 2.64953 R44 2.04788 -0.00000 -0.00001 0.00000 -0.00001 2.04788 R45 2.62449 -0.00005 -0.00008 0.00000 -0.00008 2.62442 R46 2.04738 0.00001 0.00003 0.00000 0.00003 2.04742 R47 2.63915 -0.00004 -0.00016 0.00000 -0.00016 2.63899 R48 2.04809 0.00001 0.00003 0.00000 0.00003 2.04812 R49 2.73618 -0.00002 -0.00020 0.00000 -0.00021 2.73597 R50 2.66882 0.00021 0.00039 0.00000 0.00039 2.66921 R51 2.63904 0.00004 -0.00003 0.00000 -0.00003 2.63901 R52 2.62797 0.00044 0.00057 0.00000 0.00057 2.62853 R53 2.62721 0.00002 -0.00005 0.00000 -0.00005 2.62716 R54 2.04599 0.00004 0.00007 0.00000 0.00007 2.04605 R55 2.64990 -0.00019 -0.00031 0.00000 -0.00031 2.64959 R56 2.04787 0.00001 0.00001 0.00000 0.00001 2.04788 R57 2.62449 -0.00002 -0.00006 0.00000 -0.00006 2.62444 R58 2.04737 0.00002 0.00004 0.00000 0.00004 2.04741 R59 2.04812 -0.00000 0.00001 0.00000 0.00001 2.04813 R60 2.17613 -0.00017 -0.00008 0.00000 -0.00008 2.17605 R61 2.65611 -0.00058 -0.00051 0.00000 -0.00052 2.65559 R62 2.66168 -0.00068 -0.00168 0.00000 -0.00169 2.65999 R63 2.62785 -0.00048 -0.00110 0.00000 -0.00110 2.62675 R64 2.66835 -0.00031 -0.00038 0.00000 -0.00038 2.66797 R65 2.62729 -0.00025 -0.00025 0.00000 -0.00025 2.62704 R66 2.04154 0.00059 0.00076 0.00000 0.00076 2.04230 R67 2.64705 0.00052 0.00084 0.00000 0.00084 2.64789 R68 2.04787 -0.00003 -0.00004 0.00000 -0.00004 2.04783 R69 2.62372 0.00016 0.00029 0.00000 0.00029 2.62401 R70 2.04733 0.00005 0.00011 0.00000 0.00011 2.04744 R71 2.63850 -0.00015 -0.00011 0.00000 -0.00011 2.63840 R72 2.04794 0.00004 0.00010 0.00000 0.00010 2.04805 R73 2.73295 0.00040 0.00056 0.00000 0.00057 2.73352 R74 2.66724 -0.00027 -0.00031 0.00000 -0.00031 2.66693 R75 2.63883 -0.00014 -0.00021 0.00000 -0.00021 2.63862 R76 2.62949 -0.00001 0.00003 0.00000 0.00002 2.62952 R77 2.62678 -0.00004 -0.00003 0.00000 -0.00003 2.62675 R78 2.04461 0.00033 0.00059 0.00000 0.00059 2.04521 R79 2.64781 0.00023 0.00041 0.00000 0.00041 2.64823 R80 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R81 2.62289 0.00031 0.00045 0.00000 0.00045 2.62334 R82 2.04738 0.00001 0.00003 0.00000 0.00003 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D94 -3.14103 -0.00002 -0.00129 0.00000 -0.00129 3.14087 D95 3.12913 -0.00015 -0.00283 0.00000 -0.00283 3.12629 D96 -0.00204 -0.00006 -0.00184 0.00000 -0.00184 -0.00388 D97 0.00864 0.00011 0.00156 0.00000 0.00156 0.01021 D98 -3.11803 0.00001 -0.00118 0.00000 -0.00118 -3.11921 D99 3.13977 0.00002 0.00057 0.00000 0.00057 3.14035 D100 0.01310 -0.00007 -0.00217 0.00000 -0.00217 0.01093 D101 -0.01827 0.00000 0.00633 0.00000 0.00633 -0.01194 D102 3.13604 0.00010 0.00670 0.00000 0.00670 -3.14044 D103 3.12528 0.00003 0.00183 0.00000 0.00183 3.12711 D104 -0.00360 0.00012 0.00220 0.00000 0.00220 -0.00139 D105 -3.13591 -0.00007 -0.00603 0.00000 -0.00603 3.14125 D106 -0.00695 -0.00007 -0.00658 0.00000 -0.00658 -0.01352 D107 0.00373 -0.00010 -0.00155 0.00000 -0.00155 0.00219 D108 3.13270 -0.00009 -0.00209 0.00000 -0.00210 3.13060 D109 -3.13277 0.00006 -0.00143 0.00000 -0.00143 -3.13421 D110 0.00866 0.00002 -0.00222 0.00000 -0.00222 0.00644 D111 -0.00541 -0.00004 -0.00185 0.00000 -0.00185 -0.00725 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3.12881 0.00008 0.00415 0.00000 0.00415 3.13296 D131 -3.13839 -0.00004 -0.00209 0.00000 -0.00209 -3.14048 D132 -0.01093 0.00006 0.00402 0.00000 0.00402 -0.00691 D133 0.00022 0.00004 0.00103 0.00000 0.00103 0.00124 D134 -3.12879 -0.00007 -0.00489 0.00000 -0.00489 -3.13368 D135 -3.12849 -0.00005 -0.00454 0.00000 -0.00454 -3.13303 D136 0.02569 -0.00016 -0.01046 0.00000 -0.01046 0.01523 D137 -0.00241 0.00003 0.00031 0.00000 0.00031 -0.00211 D138 -3.13244 0.00002 0.00079 0.00000 0.00079 -3.13164 D139 3.12874 0.00012 0.00521 0.00000 0.00521 3.13395 D140 -0.00128 0.00011 0.00570 0.00000 0.00570 0.00442 D141 3.13034 0.00009 0.00386 0.00000 0.00386 3.13420 D142 -0.00991 0.00006 0.00388 0.00000 0.00388 -0.00603 D143 0.00254 -0.00003 -0.00263 0.00000 -0.00263 -0.00008 D144 -3.13771 -0.00006 -0.00261 0.00000 -0.00261 -3.14031 D145 -3.12846 -0.00012 -0.00418 0.00000 -0.00418 -3.13264 D146 0.00987 -0.00004 -0.00274 0.00000 -0.00274 0.00714 D147 -0.00101 -0.00011 -0.00478 0.00000 -0.00478 -0.00579 D148 3.13733 -0.00004 -0.00334 0.00000 -0.00334 3.13398 D149 0.00204 0.00003 0.00096 0.00000 0.00096 0.00300 D150 3.14076 0.00007 0.00180 0.00000 0.00180 -3.14063 D151 -3.13632 -0.00004 -0.00047 0.00000 -0.00047 -3.13679 D152 0.00241 -0.00000 0.00037 0.00000 0.00037 0.00277 D153 -0.00079 0.00005 0.00194 0.00000 0.00194 0.00116 D154 3.13976 0.00001 0.00112 0.00000 0.00112 3.14088 D155 -3.13950 0.00001 0.00110 0.00000 0.00110 -3.13840 D156 0.00105 -0.00003 0.00028 0.00000 0.00028 0.00133 D157 -0.00156 -0.00005 -0.00106 0.00000 -0.00106 -0.00262 D158 3.13869 -0.00002 -0.00108 0.00000 -0.00108 3.13761 D159 3.14108 -0.00001 -0.00024 0.00000 -0.00024 3.14084 D160 -0.00185 0.00002 -0.00026 0.00000 -0.00026 -0.00211 D161 0.01652 -0.00026 -0.03577 0.00000 -0.03577 -0.01925 D162 3.09898 -0.00018 -0.02853 0.00000 -0.02852 3.07045 D163 -3.05603 -0.00013 -0.00057 0.00000 -0.00057 -3.05660 D164 0.02642 -0.00006 0.00668 0.00000 0.00668 0.03310 D165 -3.10302 0.00021 0.02847 0.00000 0.02847 -3.07456 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D184 -0.00428 -0.00001 -0.00000 0.00000 -0.00000 -0.00428 D185 0.01115 -0.00003 -0.00062 0.00000 -0.00062 0.01054 D186 -3.11923 -0.00003 -0.00071 0.00000 -0.00071 -3.11993 D187 3.14099 -0.00001 -0.00072 0.00000 -0.00072 3.14027 D188 0.01061 -0.00001 -0.00081 0.00000 -0.00081 0.00980 D189 0.01264 -0.00003 -0.00037 0.00000 -0.00037 0.01227 D190 -3.08987 -0.00001 -0.00000 0.00000 -0.00000 -3.08987 D191 -3.14014 -0.00003 -0.00028 0.00000 -0.00028 -3.14042 D192 0.04053 -0.00001 0.00009 0.00000 0.00009 0.04062 D193 -0.00524 0.00000 0.00048 0.00000 0.00048 -0.00476 D194 3.13878 0.00002 0.00408 0.00000 0.00407 -3.14033 D195 3.10078 -0.00002 0.00014 0.00000 0.00014 3.10092 D196 -0.03838 0.00000 0.00373 0.00000 0.00373 -0.03465 D197 0.02152 -0.00005 0.00360 0.00000 0.00360 0.02511 D198 -3.13556 -0.00010 0.00200 0.00000 0.00200 -3.13356 D199 -3.12211 -0.00006 0.00059 0.00000 0.00059 -3.12152 D200 0.00399 -0.00011 -0.00101 0.00000 -0.00101 0.00298 D201 3.13372 0.00002 -0.00412 0.00000 -0.00412 3.12961 D202 -0.00411 -0.00004 -0.00516 0.00000 -0.00516 -0.00928 D203 -0.00520 0.00004 -0.00017 0.00000 -0.00017 -0.00537 D204 3.14015 -0.00002 -0.00122 0.00000 -0.00122 3.13893 D205 3.12370 0.00003 -0.00070 0.00000 -0.00070 3.12300 D206 -0.01761 0.00006 -0.00152 0.00000 -0.00152 -0.01914 D207 0.00114 0.00009 0.00125 0.00000 0.00125 0.00239 D208 -3.14018 0.00012 0.00043 0.00000 0.00043 -3.13975 D209 -0.00505 0.00000 -0.00035 0.00000 -0.00035 -0.00540 D210 3.14036 -0.00008 -0.00272 0.00000 -0.00272 3.13764 D211 3.13627 -0.00003 0.00046 0.00000 0.00046 3.13673 D212 -0.00151 -0.00011 -0.00191 0.00000 -0.00191 -0.00342 D213 0.00386 -0.00008 -0.00080 0.00000 -0.00080 0.00306 D214 -3.13726 -0.00006 -0.00182 0.00000 -0.00182 -3.13909 D215 -3.14156 0.00000 0.00158 0.00000 0.00158 -3.13998 D216 0.00050 0.00002 0.00055 0.00000 0.00055 0.00105 D217 0.00140 0.00006 0.00105 0.00000 0.00105 0.00245 D218 3.13923 0.00011 0.00210 0.00000 0.00210 3.14133 D219 -3.14066 0.00004 0.00208 0.00000 0.00208 -3.13858 D220 -0.00283 0.00009 0.00313 0.00000 0.00313 0.00030 D221 0.02811 0.00021 0.00724 0.00000 0.00724 0.03535 D222 3.12972 0.00020 0.00564 0.00000 0.00564 3.13536 D223 -3.10600 0.00024 0.00688 0.00000 0.00688 -3.09911 D224 -0.00439 0.00023 0.00529 0.00000 0.00529 0.00090 D225 -3.14074 0.00008 0.00133 0.00000 0.00133 -3.13940 D226 0.04096 -0.00001 -0.00162 0.00000 -0.00162 0.03934 D227 -0.00670 0.00004 0.00169 0.00000 0.00169 -0.00502 D228 -3.10819 -0.00005 -0.00127 0.00000 -0.00127 -3.10946 D229 3.11219 0.00015 0.00359 0.00000 0.00359 3.11578 D230 -0.02475 0.00022 0.00492 0.00000 0.00492 -0.01983 D231 0.01493 0.00017 0.00539 0.00000 0.00539 0.02032 D232 -3.12201 0.00024 0.00672 0.00000 0.00672 -3.11529 D233 -3.11775 -0.00020 -0.00518 0.00000 -0.00518 -3.12293 D234 0.01342 -0.00040 -0.00999 0.00000 -0.00999 0.00343 D235 -0.01229 -0.00021 -0.00662 0.00000 -0.00662 -0.01891 D236 3.11888 -0.00041 -0.01143 0.00000 -0.01143 3.10745 D237 -0.00703 -0.00002 -0.00066 0.00000 -0.00066 -0.00769 D238 3.14069 -0.00008 -0.00289 0.00000 -0.00289 3.13780 D239 3.12996 -0.00009 -0.00198 0.00000 -0.00198 3.12798 D240 -0.00551 -0.00014 -0.00421 0.00000 -0.00421 -0.00972 D241 -0.00364 -0.00009 -0.00286 0.00000 -0.00286 -0.00651 D242 -3.14023 0.00001 -0.00095 0.00000 -0.00095 -3.14118 D243 3.13180 -0.00003 -0.00062 0.00000 -0.00062 3.13117 D244 -0.00479 0.00006 0.00129 0.00000 0.00129 -0.00350 D245 0.00649 0.00005 0.00165 0.00000 0.00165 0.00814 D246 -3.13120 0.00015 0.00320 0.00000 0.00320 -3.12801 D247 -3.14013 -0.00004 -0.00026 0.00000 -0.00026 -3.14039 D248 0.00537 0.00006 0.00128 0.00000 0.00128 0.00665 D249 0.00127 0.00009 0.00296 0.00000 0.00296 0.00423 D250 -3.12666 0.00035 0.00926 0.00000 0.00926 -3.11740 D251 3.13897 -0.00001 0.00142 0.00000 0.00142 3.14039 D252 0.01104 0.00025 0.00772 0.00000 0.00772 0.01876 D253 -0.01728 0.00042 0.01086 0.00000 0.01086 -0.00642 D254 3.11179 0.00029 0.00975 0.00000 0.00975 3.12154 D255 3.11190 0.00018 0.00513 0.00000 0.00513 3.11703 D256 -0.04221 0.00005 0.00402 0.00000 0.00402 -0.03819 D257 0.01485 -0.00029 -0.00778 0.00000 -0.00778 0.00707 D258 3.12026 -0.00020 -0.00513 0.00000 -0.00513 3.11513 D259 -3.11621 -0.00018 -0.00686 0.00000 -0.00686 -3.12307 D260 -0.01080 -0.00010 -0.00420 0.00000 -0.00420 -0.01501 D261 -3.12679 0.00017 0.00281 0.00000 0.00281 -3.12398 D262 0.01019 0.00015 0.00308 0.00000 0.00308 0.01327 D263 0.00102 0.00003 0.00159 0.00000 0.00159 0.00261 D264 3.13800 0.00001 0.00186 0.00000 0.00186 3.13986 D265 3.10989 0.00020 0.00724 0.00000 0.00724 3.11714 D266 -0.02319 0.00016 0.00632 0.00000 0.00632 -0.01687 D267 0.01276 0.00011 0.00399 0.00000 0.00399 0.01675 D268 -3.12032 0.00007 0.00307 0.00000 0.00307 -3.11725 D269 -0.00532 -0.00006 -0.00130 0.00000 -0.00130 -0.00662 D270 -3.14062 -0.00010 -0.00358 0.00000 -0.00358 3.13899 D271 3.12786 -0.00001 -0.00039 0.00000 -0.00039 3.12746 D272 -0.00744 -0.00006 -0.00266 0.00000 -0.00266 -0.01010 D273 -0.00419 -0.00001 -0.00120 0.00000 -0.00120 -0.00539 D274 -3.14057 0.00002 -0.00056 0.00000 -0.00056 -3.14112 D275 3.13107 0.00004 0.00109 0.00000 0.00109 3.13216 D276 -0.00530 0.00007 0.00173 0.00000 0.00173 -0.00358 D277 0.00629 0.00003 0.00103 0.00000 0.00103 0.00732 D278 -3.13068 0.00005 0.00077 0.00000 0.00077 -3.12991 D279 -3.14053 -0.00000 0.00039 0.00000 0.00039 -3.14015 D280 0.00568 0.00002 0.00012 0.00000 0.00012 0.00580 Item Value Threshold Converged? Maximum Force 0.001561 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.128518 0.001800 NO RMS Displacement 0.026704 0.001200 NO Predicted change in Energy=-1.987356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661516 -0.009155 -0.008481 2 6 0 -0.040184 1.199217 -0.209476 3 6 0 -1.448377 1.193727 -0.233472 4 6 0 -2.172905 0.020779 -0.007472 5 6 0 -1.473891 -1.165001 0.231492 6 6 0 -0.066580 -1.199091 0.211203 7 7 0 0.580239 -2.425979 0.464372 8 6 0 0.518073 -3.576210 -0.344359 9 6 0 -0.074300 -3.752517 -1.591217 10 6 0 0.033915 -5.003753 -2.186616 11 6 0 0.721339 -6.052709 -1.561052 12 6 0 1.314887 -5.868076 -0.319780 13 6 0 1.213403 -4.621479 0.300994 14 6 0 1.689309 -4.101037 1.564384 15 6 0 1.271460 -2.755148 1.642357 16 6 0 1.500420 -1.980361 2.773443 17 6 0 2.196209 -2.564619 3.825627 18 6 0 2.642996 -3.891043 3.756272 19 6 0 2.388217 -4.666414 2.632665 20 1 0 2.716326 -5.698374 2.588866 21 1 0 3.183254 -4.316847 4.593358 22 1 0 2.392703 -1.980472 4.716955 23 1 0 1.150960 -0.958863 2.837206 24 1 0 1.847564 -6.679086 0.163023 25 1 0 0.789566 -7.015316 -2.053583 26 1 0 -0.421709 -5.166739 -3.156235 27 1 0 -0.599942 -2.948418 -2.089541 28 6 0 -2.214297 -2.340634 0.570275 29 7 0 -2.821641 -3.273400 0.865358 30 7 0 -3.583907 0.032073 -0.018683 31 6 0 -4.409549 0.447417 1.034448 32 6 0 -4.057958 0.916295 2.295889 33 6 0 -5.089400 1.256338 3.163790 34 6 0 -6.433403 1.128368 2.785529 35 6 0 -6.774495 0.653353 1.525875 36 6 0 -5.756998 0.306421 0.634507 37 6 0 -5.746604 -0.215699 -0.715846 38 6 0 -4.393304 -0.374947 -1.087776 39 6 0 -4.021647 -0.850997 -2.340780 40 6 0 -5.039286 -1.177887 -3.229771 41 6 0 -6.389028 -1.030574 -2.879928 42 6 0 -6.749899 -0.549631 -1.628047 43 1 0 -7.794329 -0.433707 -1.362701 44 1 0 -7.157397 -1.294053 -3.596892 45 1 0 -4.780744 -1.552264 -4.213328 46 1 0 -2.981222 -0.962940 -2.618771 47 1 0 -7.814610 0.551592 1.238700 48 1 0 -7.212954 1.401643 3.486583 49 1 0 -4.846372 1.626188 4.152997 50 1 0 -3.022214 1.013836 2.595902 51 6 0 -2.161856 2.389034 -0.561779 52 7 0 -2.746435 3.339098 -0.847492 53 7 0 0.628158 2.423151 -0.423335 54 6 0 1.344582 2.786802 -1.576291 55 6 0 1.581584 2.055882 -2.734625 56 6 0 2.304827 2.670602 -3.750308 57 6 0 2.771581 3.985312 -3.619735 58 6 0 2.509161 4.718371 -2.470004 59 6 0 1.782766 4.121734 -1.437679 60 6 0 1.296252 4.599262 -0.161871 61 6 0 0.573360 3.541410 0.429805 62 6 0 -0.038715 3.679322 1.671805 63 6 0 0.081299 4.903679 2.318874 64 6 0 0.798249 5.963828 1.747967 65 6 0 1.408876 5.818203 0.509798 66 1 0 1.963135 6.638189 0.068188 67 1 0 0.874619 6.904707 2.279711 68 1 0 -0.389853 5.036667 3.285640 69 1 0 -0.591815 2.867971 2.126901 70 1 0 2.853368 5.741917 -2.378061 71 1 0 3.333037 4.435647 -4.429577 72 1 0 2.506916 2.119720 -4.661364 73 1 0 1.218127 1.044271 -2.846616 74 7 0 2.074462 -0.030166 -0.032806 75 6 0 2.866997 -0.667242 -1.004805 76 6 0 2.481533 -1.364477 -2.144901 77 6 0 3.482287 -1.875764 -2.962688 78 6 0 4.837990 -1.690723 -2.659857 79 6 0 5.217183 -0.979413 -1.529788 80 6 0 4.227721 -0.458910 -0.693148 81 6 0 4.270405 0.331039 0.516796 82 6 0 2.933966 0.583708 0.895398 83 6 0 2.629427 1.299993 2.047795 84 6 0 3.685921 1.781405 2.811790 85 6 0 5.018149 1.549729 2.443747 86 6 0 5.316969 0.821791 1.300224 87 1 0 6.346712 0.632523 1.020021 88 1 0 5.819140 1.938340 3.061308 89 1 0 3.470247 2.344237 3.712446 90 1 0 1.607177 1.475604 2.351444 91 1 0 6.265279 -0.824792 -1.301090 92 1 0 5.593993 -2.101781 -3.318256 93 1 0 3.203987 -2.425420 -3.854240 94 1 0 1.439993 -1.504469 -2.398055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532310 0.0437160 0.0332302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.4420912475 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.4239878809 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.70D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.001275 -0.000931 -0.002690 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160264443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2368 1047. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-14 for 3906 3871. Error on total polarization charges = 0.09888 SCF Done: E(RB3LYP) = -2482.49740694 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148576 0.000153686 -0.000169353 2 6 0.000106042 -0.000114567 0.000468137 3 6 -0.000186154 0.000132488 -0.000217468 4 6 0.000113427 -0.000060453 -0.000145595 5 6 -0.000237671 0.000053147 0.000289156 6 6 0.000128355 0.000555696 -0.000166760 7 7 -0.000223012 -0.000335976 0.000424151 8 6 -0.000215649 0.000160464 0.000037773 9 6 -0.000084514 -0.000004575 -0.000024814 10 6 -0.000059372 0.000029942 0.000022995 11 6 -0.000006505 -0.000021872 0.000037032 12 6 0.000044763 -0.000021135 -0.000075490 13 6 -0.000000471 0.000092016 0.000059917 14 6 0.000137929 -0.000070889 -0.000098025 15 6 -0.000000081 0.000082924 -0.000079169 16 6 -0.000086066 0.000103961 0.000048119 17 6 0.000060594 0.000061814 0.000049970 18 6 -0.000060427 -0.000065876 0.000056739 19 6 0.000076448 -0.000046923 -0.000068601 20 1 -0.000038850 0.000003809 0.000009575 21 1 -0.000002819 -0.000015039 0.000002618 22 1 0.000010250 -0.000013529 0.000005326 23 1 -0.000012853 -0.000157477 -0.000204048 24 1 -0.000039883 0.000021200 0.000019475 25 1 0.000019493 -0.000001361 -0.000000649 26 1 0.000047567 -0.000007712 -0.000020102 27 1 0.000127950 -0.000013489 -0.000080212 28 6 0.000033024 -0.000107992 -0.000165982 29 7 -0.000134950 0.000026469 0.000040761 30 7 0.000051456 -0.000017169 0.000075162 31 6 -0.000078046 0.000231454 0.000043669 32 6 0.000041883 0.000014265 -0.000043223 33 6 0.000018826 -0.000000890 -0.000017979 34 6 -0.000025066 -0.000001197 0.000007717 35 6 -0.000022864 0.000020070 0.000013871 36 6 0.000048277 -0.000168037 -0.000067997 37 6 0.000068733 0.000150238 0.000073605 38 6 -0.000045599 -0.000068306 -0.000079938 39 6 0.000096006 0.000060188 0.000141368 40 6 0.000026383 0.000012212 0.000021482 41 6 -0.000034662 -0.000039009 -0.000010837 42 6 -0.000010529 -0.000043607 -0.000028351 43 1 -0.000001148 0.000000773 0.000011371 44 1 -0.000002135 0.000006890 0.000005210 45 1 0.000013479 -0.000009783 -0.000004400 46 1 -0.000002189 0.000005997 0.000004259 47 1 -0.000000406 0.000002568 -0.000008975 48 1 -0.000004339 0.000005196 -0.000001609 49 1 0.000010950 -0.000009960 -0.000001411 50 1 0.000012640 -0.000026768 -0.000005239 51 6 0.000059409 0.000035495 0.000121427 52 7 -0.000093707 -0.000075435 0.000009614 53 7 -0.000167475 0.000019529 -0.000224672 54 6 0.000071047 -0.000004606 0.000168615 55 6 -0.000095547 0.000035515 -0.000187784 56 6 0.000061113 -0.000094804 -0.000025271 57 6 -0.000003837 0.000069834 -0.000000635 58 6 0.000037327 0.000024546 -0.000031641 59 6 -0.000028952 -0.000110093 0.000059513 60 6 0.000023117 -0.000030944 -0.000076413 61 6 -0.000007582 0.000025501 0.000039964 62 6 0.000013202 -0.000011559 -0.000032373 63 6 -0.000045290 -0.000049544 -0.000056094 64 6 0.000006891 0.000009724 -0.000017063 65 6 0.000027354 0.000006554 0.000067674 66 1 -0.000032989 -0.000023501 -0.000013811 67 1 0.000020445 0.000001458 -0.000000703 68 1 0.000023479 0.000005652 0.000012503 69 1 -0.000031427 -0.000075828 -0.000040645 70 1 -0.000004119 0.000004616 -0.000010968 71 1 -0.000009745 0.000014517 -0.000004884 72 1 0.000013181 -0.000002187 -0.000014186 73 1 0.000056507 -0.000123940 0.000010826 74 7 -0.000088169 -0.000179311 0.000094095 75 6 0.000076007 0.000036020 -0.000060130 76 6 0.000052696 -0.000005231 0.000042586 77 6 0.000103310 0.000023820 0.000041383 78 6 -0.000012869 0.000016110 0.000001641 79 6 0.000039081 -0.000057008 -0.000033273 80 6 -0.000054257 -0.000134714 -0.000149961 81 6 0.000012944 0.000156140 0.000122824 82 6 0.000066826 -0.000081992 -0.000108020 83 6 -0.000063793 0.000006439 -0.000031497 84 6 0.000064927 0.000000731 -0.000026407 85 6 -0.000008638 -0.000025894 0.000024307 86 6 -0.000001880 0.000058159 0.000024638 87 1 0.000004397 0.000006097 0.000016754 88 1 0.000001360 -0.000006065 -0.000008639 89 1 -0.000007186 0.000027330 0.000021409 90 1 0.000068802 -0.000040770 -0.000044691 91 1 0.000001090 -0.000003246 -0.000008771 92 1 -0.000000363 0.000002072 0.000001827 93 1 -0.000013183 -0.000026526 -0.000015672 94 1 0.000039707 0.000033463 0.000159376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555696 RMS 0.000092064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602349 RMS 0.000078438 Search for a local minimum. Step number 92 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -1.97D-04 DEPred=-1.99D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4090D-02 3.6180D-01 Trust test= 9.93D-01 RLast= 1.21D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 ITU= 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 ITU= 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 ITU= 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00010 0.00420 0.00602 0.00682 0.00775 Eigenvalues --- 0.01057 0.01112 0.01293 0.01341 0.01483 Eigenvalues --- 0.01549 0.01567 0.01691 0.01714 0.01747 Eigenvalues --- 0.01759 0.01774 0.01789 0.01838 0.01852 Eigenvalues --- 0.01891 0.01901 0.01911 0.01918 0.01923 Eigenvalues --- 0.01939 0.01945 0.01957 0.01975 0.01981 Eigenvalues --- 0.02001 0.02032 0.02053 0.02071 0.02085 Eigenvalues --- 0.02099 0.02109 0.02116 0.02119 0.02123 Eigenvalues --- 0.02126 0.02129 0.02132 0.02142 0.02143 Eigenvalues --- 0.02148 0.02150 0.02153 0.02153 0.02155 Eigenvalues --- 0.02157 0.02158 0.02159 0.02159 0.02161 Eigenvalues --- 0.02162 0.02163 0.02166 0.02170 0.02173 Eigenvalues --- 0.02179 0.02184 0.02187 0.02190 0.02194 Eigenvalues --- 0.02195 0.02196 0.02198 0.02198 0.02201 Eigenvalues --- 0.02204 0.02209 0.02210 0.02213 0.02215 Eigenvalues --- 0.02228 0.02245 0.02274 0.02291 0.02329 Eigenvalues --- 0.02415 0.02447 0.02537 0.02671 0.02871 Eigenvalues --- 0.03054 0.03657 0.04714 0.05089 0.05567 Eigenvalues --- 0.06002 0.07326 0.09933 0.13399 0.14344 Eigenvalues --- 0.15070 0.15267 0.15461 0.15647 0.15811 Eigenvalues --- 0.15864 0.15923 0.15938 0.15987 0.15991 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16012 0.16027 0.16035 0.16067 0.16182 Eigenvalues --- 0.17228 0.18433 0.20053 0.21017 0.21147 Eigenvalues --- 0.21693 0.21845 0.21970 0.21981 0.21993 Eigenvalues --- 0.22001 0.22019 0.22082 0.22221 0.22542 Eigenvalues --- 0.22576 0.22595 0.22643 0.22678 0.22694 Eigenvalues --- 0.22922 0.23089 0.23364 0.23859 0.24239 Eigenvalues --- 0.24316 0.24406 0.24428 0.24499 0.24579 Eigenvalues --- 0.24731 0.24869 0.24921 0.24948 0.25009 Eigenvalues --- 0.25129 0.25205 0.25551 0.25995 0.26418 Eigenvalues --- 0.26512 0.27954 0.29927 0.31242 0.34711 Eigenvalues --- 0.34880 0.35191 0.35414 0.35424 0.35560 Eigenvalues --- 0.35565 0.35570 0.35572 0.35574 0.35580 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35585 Eigenvalues --- 0.35588 0.35590 0.35592 0.35600 0.35603 Eigenvalues --- 0.35604 0.35606 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35641 0.35702 0.35713 0.35778 Eigenvalues --- 0.35787 0.35913 0.36102 0.36152 0.36256 Eigenvalues --- 0.36470 0.36689 0.37092 0.37527 0.37918 Eigenvalues --- 0.39245 0.39583 0.39949 0.40067 0.40694 Eigenvalues --- 0.40834 0.40891 0.41064 0.41573 0.41799 Eigenvalues --- 0.42060 0.42194 0.42506 0.42729 0.42764 Eigenvalues --- 0.42808 0.42859 0.42891 0.42931 0.43034 Eigenvalues --- 0.43240 0.43538 0.43632 0.43800 0.43941 Eigenvalues --- 0.44018 0.44113 0.44424 0.44597 0.44608 Eigenvalues --- 0.44658 0.44662 0.44891 0.45050 0.45532 Eigenvalues --- 0.45592 0.45818 0.46088 0.46126 0.46264 Eigenvalues --- 0.46296 0.46358 0.46447 0.46537 0.46684 Eigenvalues --- 0.46754 0.46909 0.46976 0.46995 0.47009 Eigenvalues --- 0.47038 0.47091 0.47159 0.47352 0.47402 Eigenvalues --- 0.47418 0.47446 0.47520 0.47724 0.48274 Eigenvalues --- 0.48742 0.50418 0.53976 0.61912 1.30526 Eigenvalues --- 1.34642 Eigenvalue 1 is 9.55D-05 Eigenvector: D18 D106 D136 A176 D46 1 -0.23131 -0.22229 0.18971 -0.17432 0.15916 D14 D38 D23 D4 D41 1 0.15869 -0.14928 -0.14762 0.13975 -0.13907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.14539692D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28014 0.00000 0.32292 0.26177 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.13516 0.00000 Iteration 1 RMS(Cart)= 0.00648742 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66776 -0.00042 -0.00082 0.00000 -0.00082 2.66694 R2 2.66869 -0.00060 -0.00095 0.00000 -0.00095 2.66773 R3 2.67077 -0.00028 -0.00018 0.00000 -0.00018 2.67059 R4 2.66151 -0.00012 -0.00039 0.00000 -0.00039 2.66112 R5 2.66608 -0.00030 -0.00005 0.00000 -0.00005 2.66602 R6 2.64009 0.00015 0.00027 0.00000 0.00027 2.64037 R7 2.70277 -0.00002 0.00005 0.00000 0.00005 2.70282 R8 2.64008 0.00023 0.00036 0.00000 0.00036 2.64043 R9 2.66658 0.00016 0.00012 0.00000 0.00012 2.66670 R10 2.66049 -0.00016 -0.00027 0.00000 -0.00027 2.66021 R11 2.70243 0.00005 0.00014 0.00000 0.00014 2.70257 R12 2.66426 0.00031 0.00082 0.00000 0.00082 2.66508 R13 2.65971 -0.00017 -0.00041 0.00000 -0.00041 2.65930 R14 2.65491 0.00030 0.00028 0.00000 0.00028 2.65519 R15 2.62981 -0.00008 -0.00007 0.00000 -0.00007 2.62974 R16 2.66749 -0.00009 -0.00007 0.00000 -0.00007 2.66742 R17 2.62652 -0.00000 0.00001 0.00000 0.00001 2.62653 R18 2.04510 0.00001 0.00005 0.00000 0.00005 2.04515 R19 2.64845 0.00000 0.00003 0.00000 0.00003 2.64848 R20 2.04782 -0.00000 0.00001 0.00000 0.00001 2.04783 R21 2.62335 0.00002 0.00004 0.00000 0.00004 2.62339 R22 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04742 R23 2.63863 -0.00001 -0.00001 0.00000 -0.00001 2.63862 R24 2.04805 -0.00000 0.00001 0.00000 0.00001 2.04806 R25 2.73423 -0.00007 -0.00012 0.00000 -0.00012 2.73411 R26 2.66719 0.00009 0.00009 0.00000 0.00009 2.66728 R27 2.63842 0.00001 0.00002 0.00000 0.00002 2.63844 R28 2.62670 0.00013 -0.00001 0.00000 -0.00001 2.62669 R29 2.62704 -0.00003 -0.00005 0.00000 -0.00005 2.62699 R30 2.04374 -0.00014 -0.00020 0.00000 -0.00020 2.04354 R31 2.64820 0.00002 0.00011 0.00000 0.00011 2.64831 R32 2.04781 -0.00001 -0.00001 0.00000 -0.00001 2.04780 R33 2.62434 -0.00011 -0.00010 0.00000 -0.00010 2.62424 R34 2.04746 0.00001 0.00002 0.00000 0.00002 2.04748 R35 2.04799 0.00001 0.00003 0.00000 0.00003 2.04802 R36 2.17605 -0.00010 -0.00002 0.00000 -0.00002 2.17603 R37 2.64783 0.00009 0.00026 0.00000 0.00026 2.64809 R38 2.64815 0.00015 0.00021 0.00000 0.00021 2.64835 R39 2.62848 0.00005 0.00008 0.00000 0.00008 2.62857 R40 2.66944 0.00005 0.00012 0.00000 0.00012 2.66955 R41 2.62716 0.00000 0.00002 0.00000 0.00002 2.62718 R42 2.04605 -0.00001 -0.00002 0.00000 -0.00002 2.04603 R43 2.64953 -0.00004 -0.00008 0.00000 -0.00008 2.64945 R44 2.04788 -0.00001 -0.00000 0.00000 -0.00000 2.04787 R45 2.62442 -0.00002 -0.00002 0.00000 -0.00002 2.62439 R46 2.04742 -0.00000 0.00001 0.00000 0.00001 2.04742 R47 2.63899 -0.00001 -0.00004 0.00000 -0.00004 2.63895 R48 2.04812 -0.00000 0.00001 0.00000 0.00001 2.04813 R49 2.73597 -0.00001 -0.00004 0.00000 -0.00004 2.73593 R50 2.66921 0.00006 0.00010 0.00000 0.00010 2.66931 R51 2.63901 0.00000 -0.00001 0.00000 -0.00001 2.63900 R52 2.62853 0.00012 0.00016 0.00000 0.00016 2.62869 R53 2.62716 0.00001 -0.00001 0.00000 -0.00001 2.62716 R54 2.04605 0.00000 0.00002 0.00000 0.00002 2.04607 R55 2.64959 -0.00006 -0.00009 0.00000 -0.00009 2.64950 R56 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R57 2.62444 -0.00001 -0.00001 0.00000 -0.00001 2.62442 R58 2.04741 0.00000 0.00001 0.00000 0.00001 2.04742 R59 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04814 R60 2.17605 -0.00011 -0.00002 0.00000 -0.00002 2.17603 R61 2.65559 -0.00022 -0.00026 0.00000 -0.00026 2.65534 R62 2.65999 -0.00015 -0.00039 0.00000 -0.00040 2.65959 R63 2.62675 -0.00015 -0.00035 0.00000 -0.00035 2.62640 R64 2.66797 -0.00011 -0.00015 0.00000 -0.00015 2.66782 R65 2.62704 -0.00005 -0.00004 0.00000 -0.00004 2.62700 R66 2.04230 0.00014 0.00013 0.00000 0.00013 2.04243 R67 2.64789 0.00013 0.00022 0.00000 0.00022 2.64811 R68 2.04783 -0.00001 -0.00001 0.00000 -0.00001 2.04783 R69 2.62401 0.00004 0.00008 0.00000 0.00008 2.62409 R70 2.04744 0.00001 0.00002 0.00000 0.00002 2.04746 R71 2.63840 -0.00005 -0.00003 0.00000 -0.00003 2.63837 R72 2.04805 0.00000 0.00002 0.00000 0.00002 2.04807 R73 2.73352 0.00012 0.00017 0.00000 0.00017 2.73369 R74 2.66693 -0.00006 -0.00007 0.00000 -0.00007 2.66686 R75 2.63862 -0.00003 -0.00004 0.00000 -0.00004 2.63858 R76 2.62952 0.00001 0.00003 0.00000 0.00003 2.62955 R77 2.62675 -0.00001 -0.00002 0.00000 -0.00002 2.62674 R78 2.04521 0.00006 0.00011 0.00000 0.00011 2.04531 R79 2.64823 0.00005 0.00012 0.00000 0.00012 2.64835 R80 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R81 2.62334 0.00007 0.00009 0.00000 0.00009 2.62344 R82 2.04740 -0.00000 0.00001 0.00000 0.00001 2.04741 R83 2.04807 -0.00001 0.00000 0.00000 0.00000 2.04807 R84 2.65825 -0.00016 -0.00045 0.00000 -0.00045 2.65780 R85 2.65717 -0.00008 -0.00036 0.00000 -0.00036 2.65680 R86 2.62838 0.00017 0.00023 0.00000 0.00023 2.62860 R87 2.66719 0.00001 0.00010 0.00000 0.00010 2.66729 R88 2.62645 -0.00005 -0.00009 0.00000 -0.00009 2.62636 R89 2.04273 0.00007 0.00016 0.00000 0.00016 2.04289 R90 2.64823 0.00005 0.00013 0.00000 0.00013 2.64836 R91 2.04792 -0.00000 -0.00001 0.00000 -0.00001 2.04792 R92 2.62312 0.00004 0.00002 0.00000 0.00002 2.62314 R93 2.04754 0.00000 0.00001 0.00000 0.00001 2.04755 R94 2.63881 -0.00003 -0.00002 0.00000 -0.00002 2.63879 R95 2.04817 0.00000 0.00003 0.00000 0.00003 2.04820 R96 2.73182 0.00007 0.00011 0.00000 0.00011 2.73193 R97 2.66796 -0.00002 0.00006 0.00000 0.00006 2.66802 R98 2.63879 -0.00001 0.00004 0.00000 0.00004 2.63883 R99 2.62789 0.00003 0.00006 0.00000 0.00006 2.62795 R100 2.62640 -0.00004 -0.00006 0.00000 -0.00006 2.62633 R101 2.04234 0.00007 0.00020 0.00000 0.00020 2.04254 R102 2.64829 0.00004 0.00012 0.00000 0.00012 2.64841 R103 2.04796 -0.00000 -0.00001 0.00000 -0.00001 2.04795 R104 2.62314 0.00002 0.00003 0.00000 0.00003 2.62316 R105 2.04753 0.00000 0.00002 0.00000 0.00002 2.04755 R106 2.04816 -0.00000 0.00001 0.00000 0.00001 2.04817 A1 2.07958 0.00014 0.00018 0.00000 0.00018 2.07976 A2 2.10273 0.00023 0.00027 0.00000 0.00027 2.10300 A3 2.10086 -0.00037 -0.00046 0.00000 -0.00046 2.10040 A4 2.08986 0.00006 0.00017 0.00000 0.00017 2.09003 A5 2.12785 -0.00026 -0.00101 0.00000 -0.00101 2.12684 A6 2.06514 0.00019 0.00087 0.00000 0.00087 2.06601 A7 2.11652 -0.00004 -0.00001 0.00000 -0.00001 2.11652 A8 2.09374 -0.00006 -0.00043 0.00000 -0.00043 2.09330 A9 2.07155 0.00009 0.00033 0.00000 0.00033 2.07188 A10 2.07235 -0.00023 -0.00044 0.00000 -0.00044 2.07191 A11 2.10664 -0.00004 -0.00034 0.00000 -0.00034 2.10630 A12 2.10420 0.00027 0.00078 0.00000 0.00078 2.10498 A13 2.11558 -0.00000 -0.00001 0.00000 -0.00001 2.11556 A14 2.07057 0.00030 0.00115 0.00000 0.00115 2.07172 A15 2.09560 -0.00030 -0.00116 0.00000 -0.00116 2.09444 A16 2.09117 0.00007 0.00012 0.00000 0.00012 2.09130 A17 2.12310 -0.00028 -0.00067 0.00000 -0.00067 2.12243 A18 2.06813 0.00022 0.00066 0.00000 0.00066 2.06879 A19 2.19905 -0.00016 -0.00014 0.00000 -0.00014 2.19891 A20 2.18974 0.00017 -0.00013 0.00000 -0.00013 2.18961 A21 1.88814 -0.00001 0.00000 0.00000 0.00000 1.88814 A22 2.26161 -0.00006 0.00011 0.00000 0.00011 2.26172 A23 1.89727 0.00007 0.00008 0.00000 0.00008 1.89735 A24 2.12409 -0.00001 -0.00014 0.00000 -0.00014 2.12394 A25 2.05412 0.00002 0.00007 0.00000 0.00007 2.05419 A26 2.12372 -0.00004 -0.00010 0.00000 -0.00010 2.12362 A27 2.10534 0.00002 0.00004 0.00000 0.00004 2.10538 A28 2.11855 -0.00000 0.00005 0.00000 0.00005 2.11860 A29 2.07826 -0.00000 -0.00003 0.00000 -0.00003 2.07822 A30 2.08638 0.00001 -0.00002 0.00000 -0.00002 2.08636 A31 2.10514 -0.00004 -0.00010 0.00000 -0.00010 2.10504 A32 2.08628 0.00001 0.00002 0.00000 0.00002 2.08630 A33 2.09176 0.00002 0.00008 0.00000 0.00008 2.09185 A34 2.07738 -0.00001 -0.00004 0.00000 -0.00004 2.07734 A35 2.10476 0.00002 0.00010 0.00000 0.00010 2.10486 A36 2.10105 -0.00001 -0.00007 0.00000 -0.00007 2.10098 A37 2.08708 0.00003 0.00016 0.00000 0.00017 2.08724 A38 1.87012 0.00005 0.00004 0.00000 0.00004 1.87016 A39 2.32598 -0.00008 -0.00022 0.00000 -0.00022 2.32576 A40 1.86906 0.00001 -0.00004 0.00000 -0.00004 1.86902 A41 2.32828 -0.00012 -0.00014 0.00000 -0.00014 2.32814 A42 2.08526 0.00011 0.00020 0.00000 0.00020 2.08546 A43 1.89944 -0.00011 -0.00012 0.00000 -0.00012 1.89932 A44 2.25588 0.00028 0.00032 0.00000 0.00032 2.25620 A45 2.12670 -0.00016 -0.00019 0.00000 -0.00019 2.12652 A46 2.05339 0.00002 0.00001 0.00000 0.00001 2.05340 A47 2.11909 0.00017 0.00026 0.00000 0.00026 2.11934 A48 2.11071 -0.00019 -0.00027 0.00000 -0.00027 2.11044 A49 2.11755 0.00007 0.00013 0.00000 0.00013 2.11768 A50 2.07916 -0.00003 -0.00008 0.00000 -0.00008 2.07908 A51 2.08647 -0.00004 -0.00006 0.00000 -0.00006 2.08641 A52 2.10600 -0.00003 -0.00009 0.00000 -0.00009 2.10592 A53 2.08601 0.00002 0.00006 0.00000 0.00006 2.08608 A54 2.09111 0.00000 0.00002 0.00000 0.00002 2.09113 A55 2.07694 -0.00001 -0.00007 0.00000 -0.00007 2.07687 A56 2.10159 0.00002 0.00009 0.00000 0.00009 2.10169 A57 2.10459 -0.00001 -0.00001 0.00000 -0.00001 2.10457 A58 2.19643 -0.00009 -0.00029 0.00000 -0.00029 2.19615 A59 2.19111 0.00012 0.00032 0.00000 0.00032 2.19143 A60 1.89564 -0.00003 -0.00004 0.00000 -0.00004 1.89560 A61 2.25572 0.00005 0.00023 0.00000 0.00023 2.25595 A62 1.89620 -0.00000 -0.00007 0.00000 -0.00007 1.89613 A63 2.13120 -0.00005 -0.00017 0.00000 -0.00017 2.13102 A64 2.05001 0.00003 0.00010 0.00000 0.00010 2.05010 A65 2.12171 -0.00002 -0.00004 0.00000 -0.00004 2.12167 A66 2.11147 -0.00001 -0.00006 0.00000 -0.00006 2.11141 A67 2.11817 -0.00001 -0.00001 0.00000 -0.00001 2.11816 A68 2.07939 0.00001 0.00004 0.00000 0.00004 2.07943 A69 2.08563 -0.00001 -0.00002 0.00000 -0.00002 2.08560 A70 2.10756 0.00001 -0.00001 0.00000 -0.00001 2.10755 A71 2.08532 -0.00001 -0.00001 0.00000 -0.00001 2.08531 A72 2.09030 -0.00000 0.00002 0.00000 0.00002 2.09032 A73 2.07712 0.00002 0.00004 0.00000 0.00004 2.07716 A74 2.10383 -0.00002 -0.00005 0.00000 -0.00005 2.10377 A75 2.10224 -0.00000 0.00001 0.00000 0.00001 2.10225 A76 2.08230 0.00000 0.00005 0.00000 0.00005 2.08235 A77 1.86838 0.00003 0.00009 0.00000 0.00009 1.86847 A78 2.33248 -0.00003 -0.00014 0.00000 -0.00014 2.33235 A79 1.86829 0.00001 0.00003 0.00000 0.00003 1.86832 A80 2.33271 -0.00003 -0.00010 0.00000 -0.00010 2.33261 A81 2.08217 0.00002 0.00008 0.00000 0.00008 2.08224 A82 1.89627 -0.00001 -0.00001 0.00000 -0.00001 1.89626 A83 2.25534 0.00011 0.00026 0.00000 0.00026 2.25560 A84 2.13150 -0.00010 -0.00027 0.00000 -0.00027 2.13124 A85 2.04983 0.00005 0.00017 0.00000 0.00017 2.05000 A86 2.12166 -0.00002 -0.00011 0.00000 -0.00011 2.12155 A87 2.11169 -0.00003 -0.00006 0.00000 -0.00006 2.11163 A88 2.11811 -0.00000 -0.00003 0.00000 -0.00003 2.11808 A89 2.07940 0.00001 0.00005 0.00000 0.00005 2.07945 A90 2.08567 -0.00001 -0.00002 0.00000 -0.00002 2.08565 A91 2.10766 0.00001 -0.00003 0.00000 -0.00003 2.10763 A92 2.08523 -0.00001 -0.00000 0.00000 -0.00000 2.08523 A93 2.09029 0.00000 0.00003 0.00000 0.00003 2.09032 A94 2.07709 0.00003 0.00006 0.00000 0.00006 2.07715 A95 2.10229 -0.00000 0.00002 0.00000 0.00002 2.10231 A96 2.10381 -0.00003 -0.00008 0.00000 -0.00008 2.10373 A97 2.20231 -0.00029 -0.00085 0.00000 -0.00084 2.20147 A98 2.18816 0.00012 -0.00026 0.00000 -0.00025 2.18791 A99 1.88760 0.00017 0.00020 0.00000 0.00020 1.88780 A100 2.25822 -0.00012 -0.00030 0.00000 -0.00030 2.25791 A101 1.89901 -0.00004 -0.00005 0.00000 -0.00006 1.89896 A102 2.12479 0.00017 0.00043 0.00000 0.00043 2.12522 A103 2.05446 -0.00007 -0.00023 0.00000 -0.00023 2.05423 A104 2.11907 0.00003 0.00019 0.00000 0.00019 2.11926 A105 2.10966 0.00004 0.00003 0.00000 0.00003 2.10969 A106 2.11778 -0.00001 0.00002 0.00000 0.00002 2.11780 A107 2.07885 -0.00001 -0.00009 0.00000 -0.00009 2.07876 A108 2.08655 0.00002 0.00007 0.00000 0.00007 2.08662 A109 2.10545 0.00000 0.00002 0.00000 0.00002 2.10547 A110 2.08628 0.00001 0.00005 0.00000 0.00004 2.08633 A111 2.09140 -0.00001 -0.00007 0.00000 -0.00007 2.09133 A112 2.07709 -0.00005 -0.00011 0.00000 -0.00011 2.07698 A113 2.10459 0.00003 0.00004 0.00000 0.00004 2.10463 A114 2.10145 0.00002 0.00007 0.00000 0.00007 2.10152 A115 2.08626 -0.00003 -0.00011 0.00000 -0.00011 2.08615 A116 1.86957 -0.00003 -0.00007 0.00000 -0.00007 1.86950 A117 2.32684 0.00006 0.00018 0.00000 0.00018 2.32702 A118 1.86983 -0.00001 -0.00006 0.00000 -0.00006 1.86978 A119 2.32585 0.00005 0.00014 0.00000 0.00014 2.32599 A120 2.08748 -0.00004 -0.00009 0.00000 -0.00009 2.08740 A121 1.89805 -0.00009 -0.00007 0.00000 -0.00007 1.89798 A122 2.26120 -0.00002 -0.00018 0.00000 -0.00018 2.26101 A123 2.12379 0.00011 0.00025 0.00000 0.00025 2.12404 A124 2.05423 -0.00005 -0.00015 0.00000 -0.00015 2.05408 A125 2.12448 0.00001 -0.00013 0.00000 -0.00013 2.12435 A126 2.10447 0.00005 0.00029 0.00000 0.00029 2.10476 A127 2.11867 -0.00002 -0.00004 0.00000 -0.00004 2.11863 A128 2.07814 0.00001 0.00008 0.00000 0.00008 2.07822 A129 2.08638 0.00001 -0.00004 0.00000 -0.00004 2.08634 A130 2.10486 0.00002 0.00010 0.00000 0.00010 2.10496 A131 2.08642 -0.00002 -0.00010 0.00000 -0.00010 2.08633 A132 2.09190 -0.00000 -0.00001 0.00000 -0.00001 2.09190 A133 2.07732 -0.00002 -0.00007 0.00000 -0.00007 2.07725 A134 2.10103 -0.00001 0.00001 0.00000 0.00001 2.10104 A135 2.10483 0.00002 0.00006 0.00000 0.00006 2.10489 A136 2.19184 -0.00017 -0.00023 0.00000 -0.00023 2.19161 A137 2.20589 -0.00001 -0.00022 0.00000 -0.00022 2.20567 A138 1.88543 0.00018 0.00045 0.00000 0.00045 1.88588 A139 2.26177 0.00001 -0.00000 0.00000 -0.00000 2.26177 A140 1.90048 -0.00009 -0.00022 0.00000 -0.00022 1.90026 A141 2.12019 0.00008 0.00021 0.00000 0.00021 2.12040 A142 2.05688 -0.00006 -0.00013 0.00000 -0.00013 2.05675 A143 2.12224 0.00013 0.00034 0.00000 0.00034 2.12258 A144 2.10405 -0.00007 -0.00021 0.00000 -0.00021 2.10384 A145 2.11864 -0.00002 -0.00005 0.00000 -0.00005 2.11859 A146 2.07800 0.00002 0.00009 0.00000 0.00009 2.07810 A147 2.08654 -0.00001 -0.00004 0.00000 -0.00004 2.08649 A148 2.10349 0.00004 0.00008 0.00000 0.00008 2.10358 A149 2.08701 -0.00002 -0.00000 0.00000 -0.00000 2.08700 A150 2.09267 -0.00002 -0.00008 0.00000 -0.00008 2.09258 A151 2.07740 0.00002 0.00008 0.00000 0.00008 2.07748 A152 2.10488 -0.00000 -0.00006 0.00000 -0.00006 2.10482 A153 2.10089 -0.00002 -0.00002 0.00000 -0.00002 2.10087 A154 2.08957 -0.00007 -0.00023 0.00000 -0.00023 2.08934 A155 1.86914 0.00001 0.00001 0.00000 0.00001 1.86915 A156 2.32434 0.00006 0.00020 0.00000 0.00020 2.32454 A157 1.86951 -0.00000 -0.00005 0.00000 -0.00005 1.86946 A158 2.32369 0.00004 0.00022 0.00000 0.00022 2.32391 A159 2.08991 -0.00004 -0.00017 0.00000 -0.00017 2.08974 A160 1.90019 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0.00007 0.00303 0.00000 0.00303 3.12458 D255 3.11703 0.00005 0.00157 0.00000 0.00157 3.11861 D256 -0.03819 0.00002 0.00177 0.00000 0.00177 -0.03642 D257 0.00707 -0.00008 -0.00201 0.00000 -0.00201 0.00505 D258 3.11513 -0.00005 -0.00098 0.00000 -0.00098 3.11415 D259 -3.12307 -0.00006 -0.00218 0.00000 -0.00218 -3.12525 D260 -0.01501 -0.00003 -0.00115 0.00000 -0.00115 -0.01615 D261 -3.12398 0.00004 0.00030 0.00000 0.00030 -3.12367 D262 0.01327 0.00004 0.00041 0.00000 0.00041 0.01367 D263 0.00261 0.00001 0.00052 0.00000 0.00052 0.00313 D264 3.13986 0.00001 0.00062 0.00000 0.00062 3.14048 D265 3.11714 0.00006 0.00228 0.00000 0.00228 3.11942 D266 -0.01687 0.00005 0.00192 0.00000 0.00192 -0.01495 D267 0.01675 0.00003 0.00102 0.00000 0.00102 0.01777 D268 -3.11725 0.00002 0.00065 0.00000 0.00065 -3.11660 D269 -0.00662 -0.00001 -0.00029 0.00000 -0.00029 -0.00692 D270 3.13899 -0.00003 -0.00099 0.00000 -0.00099 3.13800 D271 3.12746 -0.00000 0.00006 0.00000 0.00006 3.12753 D272 -0.01010 -0.00002 -0.00063 0.00000 -0.00063 -0.01074 D273 -0.00539 -0.00001 -0.00030 0.00000 -0.00030 -0.00569 D274 -3.14112 0.00000 -0.00027 0.00000 -0.00027 -3.14139 D275 3.13216 0.00001 0.00040 0.00000 0.00040 3.13256 D276 -0.00358 0.00002 0.00043 0.00000 0.00043 -0.00315 D277 0.00732 0.00001 0.00019 0.00000 0.00019 0.00751 D278 -3.12991 0.00001 0.00008 0.00000 0.00008 -3.12983 D279 -3.14015 0.00000 0.00015 0.00000 0.00015 -3.14000 D280 0.00580 0.00000 0.00005 0.00000 0.00005 0.00585 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.036456 0.001800 NO RMS Displacement 0.006488 0.001200 NO Predicted change in Energy=-1.246424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662982 -0.007109 -0.005044 2 6 0 -0.040836 1.199265 -0.207595 3 6 0 -1.448807 1.191218 -0.231877 4 6 0 -2.171338 0.017092 -0.004705 5 6 0 -1.469598 -1.167206 0.234727 6 6 0 -0.062364 -1.198192 0.214277 7 7 0 0.588131 -2.424511 0.463165 8 6 0 0.528144 -3.572150 -0.349027 9 6 0 -0.066229 -3.746582 -1.595156 10 6 0 0.043513 -4.996039 -2.194016 11 6 0 0.733981 -6.045333 -1.572342 12 6 0 1.328131 -5.863054 -0.330985 13 6 0 1.224909 -4.618321 0.293222 14 6 0 1.698454 -4.101600 1.558952 15 6 0 1.278670 -2.756500 1.640939 16 6 0 1.505801 -1.985255 2.774805 17 6 0 2.201533 -2.572163 3.825516 18 6 0 2.650521 -3.897681 3.752022 19 6 0 2.397428 -4.669670 2.625776 20 1 0 2.727575 -5.700842 2.578507 21 1 0 3.190853 -4.325498 4.588047 22 1 0 2.396150 -1.990870 4.719116 23 1 0 1.153870 -0.964977 2.842584 24 1 0 1.862684 -6.674358 0.149256 25 1 0 0.803095 -7.006570 -2.067422 26 1 0 -0.414539 -5.157756 -3.162710 27 1 0 -0.596508 -2.942935 -2.089337 28 6 0 -2.205959 -2.345026 0.575038 29 7 0 -2.808057 -3.280836 0.871187 30 7 0 -3.582417 0.026289 -0.016351 31 6 0 -4.408739 0.442071 1.036259 32 6 0 -4.058104 0.914710 2.296610 33 6 0 -5.090170 1.253990 3.164084 34 6 0 -6.433907 1.121566 2.786567 35 6 0 -6.774120 0.642349 1.528281 36 6 0 -5.756033 0.295767 0.637485 37 6 0 -5.744922 -0.229208 -0.711731 38 6 0 -4.391344 -0.385284 -1.084199 39 6 0 -4.019406 -0.862066 -2.336934 40 6 0 -5.036726 -1.194785 -3.224120 41 6 0 -6.386591 -1.052017 -2.873069 42 6 0 -6.747890 -0.569201 -1.622040 43 1 0 -7.792477 -0.456377 -1.355979 44 1 0 -7.154736 -1.320230 -3.588524 45 1 0 -4.777846 -1.570399 -4.207116 46 1 0 -2.978864 -0.970657 -2.615858 47 1 0 -7.814070 0.537049 1.241768 48 1 0 -7.213956 1.394660 3.487144 49 1 0 -4.847842 1.626764 4.152363 50 1 0 -3.022556 1.015441 2.596206 51 6 0 -2.163790 2.384476 -0.564448 52 7 0 -2.748435 3.333085 -0.854781 53 7 0 0.626392 2.423879 -0.420847 54 6 0 1.334413 2.791248 -1.577642 55 6 0 1.570150 2.060666 -2.736226 56 6 0 2.285016 2.678820 -3.755718 57 6 0 2.745205 3.996257 -3.628089 58 6 0 2.484318 4.728554 -2.477474 59 6 0 1.766107 4.128460 -1.441457 60 6 0 1.282897 4.603733 -0.163450 61 6 0 0.568612 3.542095 0.431807 62 6 0 -0.039206 3.676871 1.676260 63 6 0 0.076124 4.902305 2.322119 64 6 0 0.784371 5.966414 1.747569 65 6 0 1.391027 5.823699 0.507056 66 1 0 1.938946 6.646574 0.062908 67 1 0 0.856879 6.908176 2.278300 68 1 0 -0.392293 5.033317 3.290483 69 1 0 -0.585517 2.862270 2.133877 70 1 0 2.823513 5.753973 -2.387644 71 1 0 3.300261 4.449267 -4.440862 72 1 0 2.485623 2.128521 -4.667449 73 1 0 1.210938 1.047255 -2.846257 74 7 0 2.075857 -0.025883 -0.029775 75 6 0 2.868719 -0.660123 -1.003022 76 6 0 2.483746 -1.354528 -2.145155 77 6 0 3.484955 -1.864509 -2.963121 78 6 0 4.840525 -1.680732 -2.658608 79 6 0 5.219100 -0.971266 -1.527161 80 6 0 4.229261 -0.451658 -0.690427 81 6 0 4.271070 0.338514 0.519475 82 6 0 2.934297 0.587934 0.899159 83 6 0 2.628593 1.302544 2.052326 84 6 0 3.684375 1.786737 2.815484 85 6 0 5.016954 1.559060 2.445969 86 6 0 5.316926 0.832165 1.302066 87 1 0 6.346975 0.645998 1.020884 88 1 0 5.817366 1.950010 3.062819 89 1 0 3.468050 2.349142 3.716247 90 1 0 1.605932 1.474959 2.356806 91 1 0 6.267102 -0.817053 -1.297680 92 1 0 5.596957 -2.091022 -3.317000 93 1 0 3.207286 -2.412623 -3.855815 94 1 0 1.442352 -1.493270 -2.399953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531965 0.0437329 0.0332364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.1626041426 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.1445010426 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000217 -0.000310 -0.001110 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160922928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 5781 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-14 for 3885 3879. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49741929 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035130 0.000035626 -0.000074712 2 6 -0.000010456 -0.000053045 0.000169166 3 6 -0.000060542 0.000040904 -0.000083483 4 6 0.000056095 -0.000019576 -0.000060082 5 6 -0.000067428 0.000024024 0.000106705 6 6 0.000008851 0.000179361 -0.000006771 7 7 -0.000060810 -0.000100347 0.000128489 8 6 -0.000044014 0.000037012 0.000017352 9 6 -0.000028018 0.000000009 -0.000000378 10 6 -0.000012131 0.000012833 0.000006369 11 6 0.000001152 -0.000006157 0.000012119 12 6 0.000006475 -0.000005353 -0.000016183 13 6 0.000005474 0.000032736 0.000023634 14 6 0.000029903 -0.000008126 -0.000030595 15 6 0.000022481 0.000028473 -0.000018020 16 6 -0.000022061 0.000025561 0.000011250 17 6 0.000015534 0.000022273 0.000017566 18 6 -0.000018035 -0.000022171 0.000021568 19 6 0.000019938 -0.000017126 -0.000018758 20 1 -0.000009752 0.000003825 0.000008499 21 1 0.000002252 -0.000006082 0.000005770 22 1 0.000002553 -0.000009460 0.000005036 23 1 -0.000014613 -0.000042796 -0.000076276 24 1 -0.000007109 0.000009642 0.000010642 25 1 0.000005697 0.000005161 0.000003983 26 1 0.000011455 0.000003348 -0.000003874 27 1 0.000024567 -0.000006216 -0.000025067 28 6 0.000041136 -0.000079152 -0.000065838 29 7 -0.000069564 0.000061865 0.000024930 30 7 0.000008140 -0.000043230 0.000032554 31 6 -0.000019597 0.000103940 0.000020527 32 6 0.000015995 -0.000013731 -0.000009005 33 6 0.000003775 -0.000000883 -0.000007981 34 6 -0.000008080 -0.000004159 0.000000755 35 6 -0.000005376 0.000006561 0.000004615 36 6 0.000007424 -0.000041929 -0.000028909 37 6 0.000012179 0.000038952 0.000026674 38 6 -0.000004156 -0.000033426 -0.000028042 39 6 0.000034012 0.000029316 0.000041009 40 6 0.000008600 0.000007514 0.000010225 41 6 -0.000010652 -0.000009228 -0.000003009 42 6 -0.000000018 -0.000011054 -0.000011930 43 1 -0.000003668 0.000002411 0.000002795 44 1 -0.000002758 0.000006816 -0.000000199 45 1 0.000005244 0.000001436 -0.000004633 46 1 0.000004780 0.000003224 -0.000002354 47 1 -0.000004096 -0.000000198 -0.000004897 48 1 -0.000004536 -0.000000489 -0.000000057 49 1 0.000003364 -0.000007238 0.000001378 50 1 0.000005041 -0.000009376 0.000000610 51 6 0.000039445 0.000062005 0.000052940 52 7 -0.000059964 -0.000069696 -0.000020990 53 7 0.000044696 0.000061045 -0.000098173 54 6 0.000008503 -0.000030337 0.000009028 55 6 -0.000025251 0.000024298 -0.000018429 56 6 0.000010510 -0.000024839 0.000000458 57 6 0.000011687 0.000019689 -0.000006455 58 6 0.000009707 0.000009370 -0.000010435 59 6 -0.000025227 -0.000034940 0.000029726 60 6 0.000015833 -0.000004669 -0.000022206 61 6 -0.000016139 0.000009005 0.000001212 62 6 0.000008412 0.000003017 -0.000013799 63 6 -0.000014316 -0.000012395 -0.000016019 64 6 0.000004781 0.000000259 -0.000007708 65 6 0.000005305 0.000000095 0.000010153 66 1 -0.000006118 -0.000010439 -0.000009411 67 1 0.000003476 -0.000005551 -0.000005401 68 1 0.000003779 -0.000000587 0.000001733 69 1 -0.000021509 -0.000011336 -0.000013479 70 1 -0.000000583 -0.000002959 -0.000004988 71 1 -0.000003859 0.000002616 -0.000007356 72 1 0.000001076 0.000008911 -0.000005902 73 1 0.000006286 -0.000041628 -0.000019978 74 7 -0.000013830 -0.000082644 0.000065537 75 6 0.000015718 -0.000006835 -0.000039350 76 6 0.000036930 -0.000008611 0.000004884 77 6 0.000030497 0.000001407 0.000008699 78 6 0.000002636 0.000012321 0.000001790 79 6 -0.000000162 -0.000009203 0.000008268 80 6 -0.000029949 -0.000011674 -0.000033987 81 6 0.000010305 0.000026548 0.000029410 82 6 0.000013248 -0.000020183 -0.000035298 83 6 -0.000013406 0.000003510 -0.000005778 84 6 0.000021847 0.000000103 -0.000005556 85 6 -0.000006117 -0.000010790 0.000009717 86 6 0.000009488 0.000010162 -0.000003687 87 1 0.000006312 0.000002370 0.000005652 88 1 0.000002784 -0.000003405 0.000000230 89 1 -0.000003603 0.000002269 0.000004678 90 1 -0.000001611 -0.000032498 -0.000013215 91 1 0.000007344 -0.000003928 -0.000002058 92 1 0.000004650 -0.000002339 -0.000000159 93 1 -0.000008882 -0.000002199 0.000000007 94 1 0.000005493 0.000012412 0.000042524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179361 RMS 0.000031706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230422 RMS 0.000026989 Search for a local minimum. Step number 93 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -1.24D-05 DEPred=-1.25D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.4142D-01 9.2346D-02 Trust test= 9.91D-01 RLast= 3.08D-02 DXMaxT set to 9.23D-02 ITU= 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 ITU= 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 ITU= 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 ITU= 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00012 0.00396 0.00535 0.00698 0.00745 Eigenvalues --- 0.01064 0.01127 0.01223 0.01306 0.01359 Eigenvalues --- 0.01458 0.01567 0.01661 0.01694 0.01725 Eigenvalues --- 0.01747 0.01767 0.01776 0.01783 0.01855 Eigenvalues --- 0.01881 0.01896 0.01909 0.01913 0.01921 Eigenvalues --- 0.01930 0.01936 0.01952 0.01957 0.01975 Eigenvalues --- 0.02004 0.02021 0.02038 0.02058 0.02066 Eigenvalues --- 0.02093 0.02102 0.02112 0.02117 0.02118 Eigenvalues --- 0.02124 0.02126 0.02129 0.02138 0.02142 Eigenvalues --- 0.02146 0.02150 0.02153 0.02153 0.02154 Eigenvalues --- 0.02157 0.02157 0.02159 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02165 0.02167 0.02171 Eigenvalues --- 0.02174 0.02179 0.02186 0.02190 0.02191 Eigenvalues --- 0.02194 0.02196 0.02197 0.02198 0.02199 Eigenvalues --- 0.02203 0.02208 0.02209 0.02211 0.02214 Eigenvalues --- 0.02217 0.02230 0.02252 0.02277 0.02304 Eigenvalues --- 0.02375 0.02444 0.02465 0.02645 0.02840 Eigenvalues --- 0.03038 0.03692 0.04618 0.05084 0.05502 Eigenvalues --- 0.05907 0.07172 0.10130 0.13228 0.13811 Eigenvalues --- 0.14896 0.15275 0.15349 0.15578 0.15806 Eigenvalues --- 0.15875 0.15918 0.15946 0.15986 0.15991 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16011 0.16025 0.16034 0.16055 0.16169 Eigenvalues --- 0.16879 0.18377 0.20222 0.20833 0.21393 Eigenvalues --- 0.21563 0.21807 0.21941 0.21972 0.21982 Eigenvalues --- 0.22001 0.22003 0.22097 0.22256 0.22450 Eigenvalues --- 0.22498 0.22591 0.22636 0.22659 0.22690 Eigenvalues --- 0.22875 0.23050 0.23333 0.23838 0.24225 Eigenvalues --- 0.24306 0.24405 0.24429 0.24509 0.24601 Eigenvalues --- 0.24747 0.24865 0.24930 0.24994 0.25026 Eigenvalues --- 0.25169 0.25285 0.25562 0.26065 0.26303 Eigenvalues --- 0.26495 0.27473 0.30018 0.31002 0.34564 Eigenvalues --- 0.35212 0.35289 0.35388 0.35491 0.35550 Eigenvalues --- 0.35565 0.35569 0.35572 0.35574 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35583 0.35584 Eigenvalues --- 0.35588 0.35591 0.35592 0.35601 0.35603 Eigenvalues --- 0.35605 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35610 0.35658 0.35699 0.35704 0.35748 Eigenvalues --- 0.35783 0.35897 0.36061 0.36152 0.36225 Eigenvalues --- 0.36451 0.36688 0.37099 0.37523 0.38270 Eigenvalues --- 0.39050 0.39574 0.39719 0.40005 0.40691 Eigenvalues --- 0.40849 0.40890 0.41117 0.41675 0.41788 Eigenvalues --- 0.42134 0.42143 0.42407 0.42731 0.42773 Eigenvalues --- 0.42802 0.42844 0.42870 0.42925 0.43047 Eigenvalues --- 0.43246 0.43507 0.43585 0.43778 0.43855 Eigenvalues --- 0.44035 0.44153 0.44349 0.44586 0.44590 Eigenvalues --- 0.44637 0.44659 0.44923 0.45023 0.45427 Eigenvalues --- 0.45550 0.45854 0.46051 0.46085 0.46260 Eigenvalues --- 0.46292 0.46348 0.46406 0.46516 0.46665 Eigenvalues --- 0.46709 0.46898 0.46981 0.46999 0.47006 Eigenvalues --- 0.47045 0.47106 0.47166 0.47367 0.47402 Eigenvalues --- 0.47427 0.47465 0.47519 0.47704 0.48329 Eigenvalues --- 0.49001 0.51167 0.54560 0.60794 1.27938 Eigenvalues --- 1.34642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.41917594D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25804 0.00000 0.00000 0.26689 0.36853 En-DIIS coefs: 0.02995 0.00000 0.00000 0.00000 0.07658 Iteration 1 RMS(Cart)= 0.00193349 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66694 -0.00010 -0.00022 0.00000 -0.00022 2.66672 R2 2.66773 -0.00023 -0.00025 0.00000 -0.00025 2.66749 R3 2.67059 -0.00009 -0.00003 0.00000 -0.00003 2.67056 R4 2.66112 -0.00003 -0.00012 0.00000 -0.00012 2.66100 R5 2.66602 -0.00008 -0.00002 0.00000 -0.00002 2.66600 R6 2.64037 0.00006 0.00007 0.00000 0.00007 2.64044 R7 2.70282 -0.00001 0.00001 0.00000 0.00001 2.70283 R8 2.64043 0.00004 0.00010 0.00000 0.00010 2.64053 R9 2.66670 0.00005 0.00006 0.00000 0.00006 2.66676 R10 2.66021 -0.00005 -0.00010 0.00000 -0.00010 2.66011 R11 2.70257 0.00001 0.00004 0.00000 0.00004 2.70261 R12 2.66508 0.00006 0.00021 0.00000 0.00021 2.66529 R13 2.65930 -0.00006 -0.00012 0.00000 -0.00012 2.65918 R14 2.65519 0.00009 0.00008 0.00000 0.00008 2.65528 R15 2.62974 -0.00004 -0.00003 0.00000 -0.00003 2.62971 R16 2.66742 -0.00003 -0.00003 0.00000 -0.00003 2.66739 R17 2.62653 -0.00001 0.00001 0.00000 0.00001 2.62653 R18 2.04515 -0.00001 0.00002 0.00000 0.00002 2.04518 R19 2.64848 -0.00000 0.00001 0.00000 0.00001 2.64849 R20 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R21 2.62339 0.00000 0.00002 0.00000 0.00002 2.62341 R22 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R23 2.63862 -0.00001 -0.00001 0.00000 -0.00001 2.63862 R24 2.04806 -0.00001 0.00000 0.00000 0.00000 2.04806 R25 2.73411 -0.00001 -0.00004 0.00000 -0.00004 2.73408 R26 2.66728 0.00002 0.00002 0.00000 0.00002 2.66731 R27 2.63844 -0.00000 0.00000 0.00000 0.00000 2.63845 R28 2.62669 0.00006 -0.00002 0.00000 -0.00002 2.62668 R29 2.62699 -0.00002 -0.00001 0.00000 -0.00001 2.62697 R30 2.04354 -0.00004 -0.00006 0.00000 -0.00006 2.04348 R31 2.64831 0.00000 0.00003 0.00000 0.00003 2.64834 R32 2.04780 -0.00001 -0.00000 0.00000 -0.00000 2.04780 R33 2.62424 -0.00004 -0.00003 0.00000 -0.00003 2.62421 R34 2.04748 -0.00000 0.00001 0.00000 0.00001 2.04748 R35 2.04802 -0.00000 0.00001 0.00000 0.00001 2.04803 R36 2.17603 -0.00009 -0.00001 0.00000 -0.00001 2.17603 R37 2.64809 0.00002 0.00006 0.00000 0.00006 2.64815 R38 2.64835 0.00005 0.00004 0.00000 0.00004 2.64839 R39 2.62857 -0.00000 0.00002 0.00000 0.00002 2.62859 R40 2.66955 0.00000 0.00004 0.00000 0.00004 2.66960 R41 2.62718 -0.00000 0.00001 0.00000 0.00001 2.62719 R42 2.04603 -0.00001 -0.00001 0.00000 -0.00001 2.04602 R43 2.64945 -0.00002 -0.00002 0.00000 -0.00002 2.64943 R44 2.04787 -0.00001 -0.00000 0.00000 -0.00000 2.04787 R45 2.62439 -0.00001 -0.00001 0.00000 -0.00001 2.62439 R46 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.63895 -0.00001 -0.00001 0.00000 -0.00001 2.63894 R48 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R49 2.73593 -0.00000 -0.00002 0.00000 -0.00002 2.73592 R50 2.66931 0.00001 0.00003 0.00000 0.00003 2.66935 R51 2.63900 -0.00000 -0.00000 0.00000 -0.00000 2.63899 R52 2.62869 0.00003 0.00004 0.00000 0.00004 2.62873 R53 2.62716 -0.00000 -0.00000 0.00000 -0.00000 2.62715 R54 2.04607 -0.00000 0.00000 0.00000 0.00000 2.04608 R55 2.64950 -0.00002 -0.00003 0.00000 -0.00003 2.64947 R56 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R57 2.62442 -0.00001 -0.00000 0.00000 -0.00000 2.62442 R58 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R59 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R60 2.17603 -0.00009 -0.00001 0.00000 -0.00001 2.17602 R61 2.65534 -0.00007 -0.00005 0.00000 -0.00005 2.65529 R62 2.65959 -0.00003 -0.00011 0.00000 -0.00011 2.65948 R63 2.62640 -0.00003 -0.00009 0.00000 -0.00009 2.62631 R64 2.66782 -0.00004 -0.00004 0.00000 -0.00004 2.66778 R65 2.62700 -0.00001 -0.00002 0.00000 -0.00002 2.62698 R66 2.04243 0.00004 0.00004 0.00000 0.00004 2.04246 R67 2.64811 0.00002 0.00006 0.00000 0.00006 2.64818 R68 2.04783 -0.00001 -0.00000 0.00000 -0.00000 2.04782 R69 2.62409 0.00001 0.00002 0.00000 0.00002 2.62411 R70 2.04746 -0.00000 0.00001 0.00000 0.00001 2.04747 R71 2.63837 -0.00002 -0.00001 0.00000 -0.00001 2.63836 R72 2.04807 -0.00000 0.00001 0.00000 0.00001 2.04808 R73 2.73369 0.00004 0.00004 0.00000 0.00004 2.73374 R74 2.66686 -0.00001 -0.00002 0.00000 -0.00002 2.66684 R75 2.63858 -0.00001 -0.00001 0.00000 -0.00001 2.63857 R76 2.62955 0.00001 0.00001 0.00000 0.00001 2.62956 R77 2.62674 -0.00001 -0.00000 0.00000 -0.00000 2.62673 R78 2.04531 0.00000 0.00004 0.00000 0.00004 2.04535 R79 2.64835 0.00000 0.00003 0.00000 0.00003 2.64838 R80 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R81 2.62344 0.00001 0.00003 0.00000 0.00003 2.62346 R82 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R83 2.04807 -0.00001 0.00000 0.00000 0.00000 2.04807 R84 2.65780 -0.00006 -0.00010 0.00000 -0.00010 2.65770 R85 2.65680 -0.00003 -0.00009 0.00000 -0.00009 2.65671 R86 2.62860 0.00004 0.00006 0.00000 0.00006 2.62867 R87 2.66729 0.00001 0.00002 0.00000 0.00002 2.66732 R88 2.62636 -0.00001 -0.00003 0.00000 -0.00003 2.62633 R89 2.04289 0.00001 0.00005 0.00000 0.00005 2.04294 R90 2.64836 0.00001 0.00003 0.00000 0.00003 2.64840 R91 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R92 2.62314 0.00001 0.00000 0.00000 0.00000 2.62314 R93 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R94 2.63879 -0.00000 -0.00001 0.00000 -0.00001 2.63878 R95 2.04820 -0.00001 0.00001 0.00000 0.00001 2.04821 R96 2.73193 0.00002 0.00002 0.00000 0.00002 2.73195 R97 2.66802 -0.00001 0.00002 0.00000 0.00002 2.66803 R98 2.63883 -0.00001 0.00001 0.00000 0.00001 2.63884 R99 2.62795 -0.00001 0.00002 0.00000 0.00002 2.62798 R100 2.62633 -0.00002 -0.00002 0.00000 -0.00002 2.62631 R101 2.04254 -0.00000 0.00006 0.00000 0.00006 2.04260 R102 2.64841 0.00001 0.00003 0.00000 0.00003 2.64844 R103 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R104 2.62316 -0.00000 0.00001 0.00000 0.00001 2.62317 R105 2.04755 -0.00000 0.00001 0.00000 0.00001 2.04755 R106 2.04817 -0.00001 0.00000 0.00000 0.00000 2.04817 A1 2.07976 0.00003 0.00005 0.00000 0.00005 2.07981 A2 2.10300 0.00014 0.00003 0.00000 0.00003 2.10303 A3 2.10040 -0.00017 -0.00009 0.00000 -0.00009 2.10032 A4 2.09003 0.00001 0.00005 0.00000 0.00005 2.09008 A5 2.12684 -0.00003 -0.00030 0.00000 -0.00030 2.12653 A6 2.06601 0.00002 0.00027 0.00000 0.00027 2.06628 A7 2.11652 0.00000 -0.00002 0.00000 -0.00002 2.11650 A8 2.09330 -0.00004 -0.00010 0.00000 -0.00010 2.09320 A9 2.07188 0.00003 0.00009 0.00000 0.00009 2.07197 A10 2.07191 -0.00009 -0.00011 0.00000 -0.00011 2.07180 A11 2.10630 0.00002 -0.00009 0.00000 -0.00009 2.10621 A12 2.10498 0.00007 0.00020 0.00000 0.00020 2.10517 A13 2.11556 0.00000 -0.00000 0.00000 -0.00000 2.11556 A14 2.07172 0.00008 0.00032 0.00000 0.00032 2.07204 A15 2.09444 -0.00008 -0.00032 0.00000 -0.00032 2.09412 A16 2.09130 0.00005 0.00003 0.00000 0.00003 2.09132 A17 2.12243 -0.00013 -0.00013 0.00000 -0.00013 2.12230 A18 2.06879 0.00008 0.00014 0.00000 0.00014 2.06893 A19 2.19891 -0.00002 -0.00010 0.00000 -0.00010 2.19881 A20 2.18961 0.00001 0.00001 0.00000 0.00001 2.18962 A21 1.88814 0.00001 -0.00000 0.00000 -0.00000 1.88814 A22 2.26172 -0.00001 0.00002 0.00000 0.00002 2.26174 A23 1.89735 0.00001 0.00003 0.00000 0.00003 1.89738 A24 2.12394 0.00000 -0.00003 0.00000 -0.00003 2.12391 A25 2.05419 0.00001 0.00001 0.00000 0.00001 2.05420 A26 2.12362 -0.00001 -0.00003 0.00000 -0.00003 2.12359 A27 2.10538 0.00001 0.00001 0.00000 0.00001 2.10539 A28 2.11860 -0.00000 0.00002 0.00000 0.00002 2.11861 A29 2.07822 -0.00000 -0.00001 0.00000 -0.00001 2.07821 A30 2.08636 0.00000 -0.00000 0.00000 -0.00000 2.08636 A31 2.10504 -0.00001 -0.00003 0.00000 -0.00003 2.10501 A32 2.08630 0.00000 0.00001 0.00000 0.00001 2.08630 A33 2.09185 0.00001 0.00002 0.00000 0.00002 2.09187 A34 2.07734 -0.00000 -0.00001 0.00000 -0.00001 2.07732 A35 2.10486 0.00001 0.00004 0.00000 0.00004 2.10490 A36 2.10098 -0.00000 -0.00002 0.00000 -0.00002 2.10096 A37 2.08724 0.00001 0.00004 0.00000 0.00004 2.08729 A38 1.87016 0.00002 0.00001 0.00000 0.00001 1.87017 A39 2.32576 -0.00003 -0.00006 0.00000 -0.00006 2.32570 A40 1.86902 0.00000 -0.00001 0.00000 -0.00001 1.86901 A41 2.32814 -0.00004 -0.00004 0.00000 -0.00004 2.32810 A42 2.08546 0.00004 0.00005 0.00000 0.00005 2.08552 A43 1.89932 -0.00004 -0.00003 0.00000 -0.00003 1.89929 A44 2.25620 0.00010 0.00008 0.00000 0.00008 2.25628 A45 2.12652 -0.00006 -0.00005 0.00000 -0.00005 2.12647 A46 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 A47 2.11934 0.00007 0.00005 0.00000 0.00005 2.11939 A48 2.11044 -0.00008 -0.00005 0.00000 -0.00005 2.11039 A49 2.11768 0.00002 0.00003 0.00000 0.00003 2.11772 A50 2.07908 -0.00001 -0.00002 0.00000 -0.00002 2.07906 A51 2.08641 -0.00001 -0.00001 0.00000 -0.00001 2.08640 A52 2.10592 -0.00001 -0.00002 0.00000 -0.00002 2.10589 A53 2.08608 0.00001 0.00002 0.00000 0.00002 2.08610 A54 2.09113 0.00000 0.00000 0.00000 0.00000 2.09114 A55 2.07687 -0.00000 -0.00002 0.00000 -0.00002 2.07685 A56 2.10169 0.00000 0.00003 0.00000 0.00003 2.10172 A57 2.10457 -0.00000 -0.00001 0.00000 -0.00001 2.10457 A58 2.19615 -0.00005 -0.00006 0.00000 -0.00006 2.19609 A59 2.19143 0.00006 0.00006 0.00000 0.00006 2.19149 A60 1.89560 -0.00001 -0.00000 0.00000 -0.00000 1.89560 A61 2.25595 0.00001 0.00007 0.00000 0.00007 2.25602 A62 1.89613 0.00001 -0.00002 0.00000 -0.00002 1.89610 A63 2.13102 -0.00001 -0.00005 0.00000 -0.00005 2.13097 A64 2.05010 0.00001 0.00003 0.00000 0.00003 2.05013 A65 2.12167 -0.00001 -0.00001 0.00000 -0.00001 2.12166 A66 2.11141 -0.00000 -0.00002 0.00000 -0.00002 2.11139 A67 2.11816 -0.00000 -0.00000 0.00000 -0.00000 2.11815 A68 2.07943 0.00000 0.00001 0.00000 0.00001 2.07944 A69 2.08560 -0.00000 -0.00001 0.00000 -0.00001 2.08559 A70 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A71 2.08531 -0.00000 -0.00000 0.00000 -0.00000 2.08531 A72 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A73 2.07716 0.00000 0.00001 0.00000 0.00001 2.07717 A74 2.10377 -0.00000 -0.00002 0.00000 -0.00002 2.10376 A75 2.10225 -0.00000 0.00001 0.00000 0.00001 2.10226 A76 2.08235 0.00000 0.00001 0.00000 0.00001 2.08236 A77 1.86847 0.00001 0.00002 0.00000 0.00002 1.86850 A78 2.33235 -0.00001 -0.00003 0.00000 -0.00003 2.33231 A79 1.86832 0.00000 0.00000 0.00000 0.00000 1.86832 A80 2.33261 -0.00001 -0.00002 0.00000 -0.00002 2.33260 A81 2.08224 0.00001 0.00002 0.00000 0.00002 2.08226 A82 1.89626 -0.00000 -0.00000 0.00000 -0.00000 1.89626 A83 2.25560 0.00004 0.00007 0.00000 0.00007 2.25567 A84 2.13124 -0.00003 -0.00007 0.00000 -0.00007 2.13117 A85 2.05000 0.00002 0.00005 0.00000 0.00005 2.05005 A86 2.12155 -0.00001 -0.00003 0.00000 -0.00003 2.12152 A87 2.11163 -0.00001 -0.00002 0.00000 -0.00002 2.11161 A88 2.11808 -0.00000 -0.00001 0.00000 -0.00001 2.11807 A89 2.07945 0.00000 0.00001 0.00000 0.00001 2.07947 A90 2.08565 -0.00000 -0.00000 0.00000 -0.00000 2.08565 A91 2.10763 0.00000 -0.00001 0.00000 -0.00001 2.10763 A92 2.08523 -0.00000 0.00000 0.00000 0.00000 2.08523 A93 2.09032 0.00000 0.00001 0.00000 0.00001 2.09033 A94 2.07715 0.00001 0.00002 0.00000 0.00002 2.07717 A95 2.10231 -0.00000 0.00001 0.00000 0.00001 2.10232 A96 2.10373 -0.00001 -0.00003 0.00000 -0.00003 2.10370 A97 2.20147 -0.00016 -0.00025 0.00000 -0.00025 2.20123 A98 2.18791 0.00011 -0.00008 0.00000 -0.00008 2.18783 A99 1.88780 0.00005 0.00005 0.00000 0.00005 1.88785 A100 2.25791 -0.00004 -0.00008 0.00000 -0.00008 2.25784 A101 1.89896 -0.00000 -0.00002 0.00000 -0.00002 1.89894 A102 2.12522 0.00004 0.00012 0.00000 0.00012 2.12534 A103 2.05423 -0.00001 -0.00006 0.00000 -0.00006 2.05417 A104 2.11926 -0.00001 0.00006 0.00000 0.00006 2.11932 A105 2.10969 0.00003 -0.00000 0.00000 -0.00000 2.10969 A106 2.11780 -0.00001 0.00001 0.00000 0.00001 2.11780 A107 2.07876 0.00001 -0.00002 0.00000 -0.00002 2.07874 A108 2.08662 0.00000 0.00002 0.00000 0.00002 2.08664 A109 2.10547 0.00001 0.00000 0.00000 0.00000 2.10548 A110 2.08633 -0.00000 0.00002 0.00000 0.00002 2.08635 A111 2.09133 -0.00001 -0.00003 0.00000 -0.00003 2.09130 A112 2.07698 -0.00001 -0.00003 0.00000 -0.00003 2.07695 A113 2.10463 0.00001 -0.00000 0.00000 -0.00000 2.10463 A114 2.10152 0.00001 0.00003 0.00000 0.00003 2.10155 A115 2.08615 -0.00001 -0.00003 0.00000 -0.00003 2.08612 A116 1.86950 -0.00001 -0.00002 0.00000 -0.00002 1.86947 A117 2.32702 0.00002 0.00005 0.00000 0.00005 2.32707 A118 1.86978 0.00000 -0.00001 0.00000 -0.00001 1.86977 A119 2.32599 0.00001 0.00003 0.00000 0.00003 2.32602 A120 2.08740 -0.00001 -0.00002 0.00000 -0.00002 2.08738 A121 1.89798 -0.00004 -0.00002 0.00000 -0.00002 1.89797 A122 2.26101 0.00002 -0.00005 0.00000 -0.00005 2.26096 A123 2.12404 0.00002 0.00007 0.00000 0.00007 2.12410 A124 2.05408 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-0.00002 0.00000 -0.00002 2.05674 A143 2.12258 0.00004 0.00008 0.00000 0.00008 2.12266 A144 2.10384 -0.00002 -0.00006 0.00000 -0.00006 2.10378 A145 2.11859 -0.00000 -0.00002 0.00000 -0.00002 2.11858 A146 2.07810 0.00001 0.00003 0.00000 0.00003 2.07812 A147 2.08649 -0.00001 -0.00001 0.00000 -0.00001 2.08648 A148 2.10358 0.00002 0.00002 0.00000 0.00002 2.10359 A149 2.08700 -0.00001 0.00001 0.00000 0.00001 2.08701 A150 2.09258 -0.00001 -0.00002 0.00000 -0.00002 2.09256 A151 2.07748 0.00000 0.00003 0.00000 0.00003 2.07751 A152 2.10482 0.00000 -0.00002 0.00000 -0.00002 2.10480 A153 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A154 2.08934 -0.00003 -0.00006 0.00000 -0.00006 2.08928 A155 1.86915 -0.00001 0.00001 0.00000 0.00001 1.86917 A156 2.32454 0.00004 0.00004 0.00000 0.00004 2.32458 A157 1.86946 0.00000 -0.00001 0.00000 -0.00001 1.86945 A158 2.32391 0.00001 0.00005 0.00000 0.00005 2.32396 A159 2.08974 -0.00002 -0.00004 0.00000 -0.00004 2.08970 A160 1.90001 -0.00003 -0.00005 0.00000 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0.00000 0.00078 3.12536 D255 3.11861 0.00001 0.00043 0.00000 0.00043 3.11903 D256 -0.03642 0.00001 0.00038 0.00000 0.00038 -0.03604 D257 0.00505 -0.00002 -0.00061 0.00000 -0.00061 0.00445 D258 3.11415 -0.00002 -0.00036 0.00000 -0.00036 3.11379 D259 -3.12525 -0.00002 -0.00057 0.00000 -0.00057 -3.12582 D260 -0.01615 -0.00001 -0.00032 0.00000 -0.00032 -0.01647 D261 -3.12367 0.00001 0.00017 0.00000 0.00017 -3.12350 D262 0.01367 0.00001 0.00021 0.00000 0.00021 0.01388 D263 0.00313 0.00000 0.00012 0.00000 0.00012 0.00325 D264 3.14048 0.00000 0.00016 0.00000 0.00016 3.14064 D265 3.11942 0.00002 0.00061 0.00000 0.00061 3.12003 D266 -0.01495 0.00002 0.00054 0.00000 0.00054 -0.01441 D267 0.01777 0.00001 0.00031 0.00000 0.00031 0.01808 D268 -3.11660 0.00002 0.00024 0.00000 0.00024 -3.11636 D269 -0.00692 -0.00001 -0.00010 0.00000 -0.00010 -0.00702 D270 3.13800 -0.00001 -0.00028 0.00000 -0.00028 3.13772 D271 3.12753 -0.00001 -0.00004 0.00000 -0.00004 3.12749 D272 -0.01074 -0.00001 -0.00021 0.00000 -0.00021 -0.01095 D273 -0.00569 -0.00000 -0.00009 0.00000 -0.00009 -0.00578 D274 -3.14139 -0.00000 -0.00006 0.00000 -0.00006 -3.14145 D275 3.13256 -0.00000 0.00009 0.00000 0.00009 3.13265 D276 -0.00315 0.00000 0.00012 0.00000 0.00012 -0.00303 D277 0.00751 0.00001 0.00007 0.00000 0.00007 0.00758 D278 -3.12983 0.00000 0.00004 0.00000 0.00004 -3.12979 D279 -3.14000 0.00000 0.00005 0.00000 0.00005 -3.13995 D280 0.00585 0.00000 0.00001 0.00000 0.00001 0.00586 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008963 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-6.047630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663460 -0.006550 -0.004047 2 6 0 -0.040855 1.199296 -0.207203 3 6 0 -1.448759 1.190645 -0.231592 4 6 0 -2.170813 0.016280 -0.003904 5 6 0 -1.468415 -1.167638 0.235779 6 6 0 -0.061218 -1.197889 0.215252 7 7 0 0.590132 -2.424171 0.462722 8 6 0 0.530289 -3.570990 -0.350530 9 6 0 -0.064873 -3.744586 -1.596384 10 6 0 0.044839 -4.993516 -2.196354 11 6 0 0.735941 -6.043167 -1.575979 12 6 0 1.330504 -5.861847 -0.334670 13 6 0 1.227250 -4.617672 0.290638 14 6 0 1.700482 -4.102258 1.556996 15 6 0 1.280553 -2.757271 1.640305 16 6 0 1.507529 -1.987207 2.774993 17 6 0 2.203227 -2.575155 3.825134 18 6 0 2.652457 -3.900533 3.750281 19 6 0 2.399462 -4.671388 2.623254 20 1 0 2.729877 -5.702427 2.574870 21 1 0 3.192824 -4.329150 4.585878 22 1 0 2.397597 -1.994807 4.719400 23 1 0 1.155154 -0.967201 2.844037 24 1 0 1.865429 -6.673429 0.144689 25 1 0 0.804938 -7.003992 -2.071876 26 1 0 -0.414089 -5.154645 -3.164733 27 1 0 -0.596280 -2.940856 -2.089245 28 6 0 -2.203757 -2.346003 0.576487 29 7 0 -2.804396 -3.282668 0.872883 30 7 0 -3.581924 0.024987 -0.015634 31 6 0 -4.408400 0.440842 1.036867 32 6 0 -4.058004 0.914488 2.296921 33 6 0 -5.090222 1.253622 3.164275 34 6 0 -6.433891 1.120086 2.786952 35 6 0 -6.773889 0.639763 1.529033 36 6 0 -5.755662 0.293200 0.638399 37 6 0 -5.744382 -0.232448 -0.710544 38 6 0 -4.390734 -0.387722 -1.083160 39 6 0 -4.018738 -0.864777 -2.335798 40 6 0 -5.035980 -1.199045 -3.222489 41 6 0 -6.385870 -1.057433 -2.871117 42 6 0 -6.747268 -0.574069 -1.620332 43 1 0 -7.791893 -0.462064 -1.354074 44 1 0 -7.153962 -1.326919 -3.586153 45 1 0 -4.777023 -1.575039 -4.205320 46 1 0 -2.978172 -0.972534 -2.614962 47 1 0 -7.813798 0.533602 1.242689 48 1 0 -7.214062 1.393185 3.487392 49 1 0 -4.848068 1.627180 4.152301 50 1 0 -3.022506 1.016038 2.596402 51 6 0 -2.164078 2.383336 -0.565490 52 7 0 -2.748592 3.331580 -0.857263 53 7 0 0.626188 2.424036 -0.420239 54 6 0 1.332086 2.792320 -1.578011 55 6 0 1.567714 2.061716 -2.736543 56 6 0 2.280474 2.680703 -3.756991 57 6 0 2.738828 3.998895 -3.630205 58 6 0 2.478128 4.731099 -2.479476 59 6 0 1.761958 4.130168 -1.442537 60 6 0 1.279388 4.604954 -0.164083 61 6 0 0.567361 3.542346 0.432123 62 6 0 -0.039531 3.676398 1.677108 63 6 0 0.074346 4.902206 2.322513 64 6 0 0.780294 5.967338 1.746990 65 6 0 1.386124 5.825278 0.505980 66 1 0 1.932386 6.648889 0.061156 67 1 0 0.851598 6.909407 2.277341 68 1 0 -0.393533 5.032783 3.291195 69 1 0 -0.584051 2.860955 2.135405 70 1 0 2.815924 5.757037 -2.390267 71 1 0 3.292288 4.452559 -4.443707 72 1 0 2.480865 2.130469 -4.668807 73 1 0 1.209709 1.047797 -2.846015 74 7 0 2.076328 -0.024731 -0.028749 75 6 0 2.869405 -0.658288 -1.002187 76 6 0 2.484738 -1.351999 -2.144885 77 6 0 3.486178 -1.861702 -2.962716 78 6 0 4.841669 -1.678267 -2.657559 79 6 0 5.219912 -0.969229 -1.525731 80 6 0 4.229855 -0.449806 -0.689146 81 6 0 4.271279 0.340531 0.520674 82 6 0 2.934371 0.589094 0.900477 83 6 0 2.628229 1.303262 2.053816 84 6 0 3.683729 1.788220 2.816862 85 6 0 5.016441 1.561607 2.447110 86 6 0 5.316853 0.834959 1.303162 87 1 0 6.347016 0.649608 1.021854 88 1 0 5.816627 1.953188 3.063858 89 1 0 3.467127 2.350526 3.717619 90 1 0 1.605429 1.474795 2.358438 91 1 0 6.267858 -0.815128 -1.295898 92 1 0 5.598315 -2.088392 -3.315810 93 1 0 3.208801 -2.409457 -3.855719 94 1 0 1.443419 -1.490376 -2.400290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531867 0.0437384 0.0332373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0775582022 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0594554329 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000070 -0.000071 -0.000265 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160878987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2756 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 5889. Iteration 1 A^-1*A deviation from orthogonality is 6.43D-15 for 6046 5934. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49741997 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002789 0.000002776 -0.000053894 2 6 -0.000050083 -0.000032870 0.000071348 3 6 -0.000017041 0.000014162 -0.000050888 4 6 0.000046335 -0.000009813 -0.000040226 5 6 -0.000006673 0.000023455 0.000061903 6 6 -0.000034309 0.000077611 0.000050049 7 7 -0.000023178 -0.000033338 0.000034434 8 6 0.000000753 0.000005441 0.000013522 9 6 -0.000011474 -0.000000347 0.000008979 10 6 0.000001715 0.000008399 0.000002614 11 6 0.000003553 -0.000001933 0.000004125 12 6 -0.000004405 -0.000001898 0.000001967 13 6 0.000005332 0.000014571 0.000013361 14 6 0.000000817 0.000009791 -0.000012051 15 6 0.000030483 0.000011804 0.000004021 16 6 -0.000003898 0.000003783 -0.000000204 17 6 0.000002222 0.000011438 0.000007927 18 6 -0.000007194 -0.000008772 0.000012037 19 6 0.000003618 -0.000008448 -0.000005401 20 1 -0.000001697 0.000004024 0.000008643 21 1 0.000004738 -0.000003272 0.000006183 22 1 0.000000272 -0.000008687 0.000004358 23 1 -0.000017626 -0.000009136 -0.000039540 24 1 0.000002660 0.000005899 0.000008538 25 1 0.000001578 0.000007099 0.000005567 26 1 0.000001003 0.000005896 0.000000834 27 1 -0.000007332 -0.000006188 -0.000009615 28 6 0.000040149 -0.000073339 -0.000041352 29 7 -0.000047932 0.000073558 0.000019389 30 7 -0.000013077 -0.000051373 0.000023295 31 6 -0.000000125 0.000076149 0.000015424 32 6 0.000008481 -0.000023570 0.000000698 33 6 -0.000000553 -0.000000421 -0.000005258 34 6 -0.000003292 -0.000006163 -0.000001701 35 6 0.000000255 0.000001688 0.000001727 36 6 -0.000005857 -0.000001577 -0.000017608 37 6 -0.000004970 0.000001770 0.000012526 38 6 0.000011418 -0.000028604 -0.000014386 39 6 0.000017581 0.000024089 0.000015977 40 6 0.000003729 0.000006412 0.000007469 41 6 -0.000004038 -0.000000466 -0.000000595 42 6 0.000003903 -0.000001494 -0.000007311 43 1 -0.000004527 0.000003165 0.000000335 44 1 -0.000003085 0.000006855 -0.000001566 45 1 0.000003016 0.000004391 -0.000004788 46 1 0.000006676 0.000002553 -0.000003736 47 1 -0.000005314 -0.000001079 -0.000003546 48 1 -0.000004749 -0.000001809 0.000000319 49 1 0.000001118 -0.000006828 0.000002115 50 1 0.000002438 -0.000004989 0.000002190 51 6 0.000029501 0.000070935 0.000037547 52 7 -0.000046889 -0.000068359 -0.000030170 53 7 0.000108494 0.000071855 -0.000046559 54 6 -0.000011536 -0.000038275 -0.000039159 55 6 -0.000004201 0.000019061 0.000025831 56 6 -0.000005237 -0.000003071 0.000009416 57 6 0.000015948 0.000005147 -0.000007969 58 6 0.000002458 0.000006652 -0.000003989 59 6 -0.000023460 -0.000017321 0.000023748 60 6 0.000014781 0.000005400 -0.000007900 61 6 -0.000023995 0.000004899 -0.000012472 62 6 0.000007858 0.000005217 -0.000010630 63 6 -0.000004988 -0.000002936 -0.000005747 64 6 0.000004195 -0.000002192 -0.000003874 65 6 -0.000000513 -0.000001052 -0.000007543 66 1 0.000001759 -0.000006714 -0.000008440 67 1 -0.000001600 -0.000007516 -0.000007017 68 1 -0.000002142 -0.000001945 -0.000001405 69 1 -0.000020787 0.000007039 -0.000005532 70 1 0.000000855 -0.000005210 -0.000004456 71 1 -0.000002051 -0.000001520 -0.000007892 72 1 -0.000001880 0.000011819 -0.000003279 73 1 -0.000006136 -0.000018783 -0.000027677 74 7 0.000006397 -0.000064725 0.000061933 75 6 0.000000360 -0.000018672 -0.000038180 76 6 0.000040030 -0.000010672 -0.000008827 77 6 0.000009160 -0.000005254 -0.000000218 78 6 0.000006688 0.000011082 0.000002401 79 6 -0.000012499 0.000001959 0.000019274 80 6 -0.000024860 0.000027685 0.000002705 81 6 0.000009832 -0.000013908 -0.000001690 82 6 -0.000001057 -0.000003934 -0.000015291 83 6 0.000004613 0.000002510 0.000001591 84 6 0.000009198 -0.000001060 0.000000294 85 6 -0.000006639 -0.000006256 0.000005698 86 6 0.000012717 -0.000000488 -0.000010964 87 1 0.000007079 0.000000470 0.000002909 88 1 0.000003386 -0.000002422 0.000002755 89 1 -0.000002148 -0.000004889 0.000000034 90 1 -0.000019762 -0.000028913 -0.000001950 91 1 0.000009430 -0.000003415 -0.000000677 92 1 0.000006418 -0.000004009 -0.000000713 93 1 -0.000007646 0.000004778 0.000004553 94 1 -0.000005334 0.000006635 0.000011324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108494 RMS 0.000021637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141972 RMS 0.000018114 Search for a local minimum. Step number 94 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -6.77D-07 DEPred=-6.05D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.91D-03 DXMaxT set to 9.23D-02 ITU= 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 ITU= -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 ITU= -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 ITU= 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00028 0.00400 0.00463 0.00698 Eigenvalues --- 0.00796 0.01044 0.01153 0.01204 0.01352 Eigenvalues --- 0.01407 0.01489 0.01587 0.01656 0.01728 Eigenvalues --- 0.01738 0.01749 0.01781 0.01787 0.01863 Eigenvalues --- 0.01884 0.01891 0.01898 0.01912 0.01921 Eigenvalues --- 0.01925 0.01936 0.01936 0.01965 0.01972 Eigenvalues --- 0.01996 0.02008 0.02033 0.02048 0.02052 Eigenvalues --- 0.02080 0.02092 0.02105 0.02116 0.02119 Eigenvalues --- 0.02125 0.02126 0.02128 0.02131 0.02139 Eigenvalues --- 0.02142 0.02146 0.02150 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02159 0.02159 0.02159 Eigenvalues --- 0.02162 0.02162 0.02164 0.02165 0.02170 Eigenvalues --- 0.02174 0.02178 0.02180 0.02187 0.02192 Eigenvalues --- 0.02194 0.02196 0.02196 0.02197 0.02199 Eigenvalues --- 0.02200 0.02206 0.02209 0.02212 0.02212 Eigenvalues --- 0.02220 0.02228 0.02252 0.02273 0.02296 Eigenvalues --- 0.02381 0.02406 0.02458 0.02646 0.02904 Eigenvalues --- 0.03050 0.03517 0.04705 0.05009 0.05349 Eigenvalues --- 0.05897 0.06892 0.09601 0.13279 0.13730 Eigenvalues --- 0.14594 0.15151 0.15351 0.15573 0.15762 Eigenvalues --- 0.15806 0.15925 0.15959 0.15986 0.15991 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16012 0.16021 0.16033 0.16058 0.16217 Eigenvalues --- 0.16914 0.17980 0.19969 0.20449 0.21382 Eigenvalues --- 0.21557 0.21828 0.21946 0.21976 0.21997 Eigenvalues --- 0.22002 0.22004 0.22125 0.22287 0.22452 Eigenvalues --- 0.22531 0.22590 0.22614 0.22637 0.22720 Eigenvalues --- 0.22774 0.23065 0.23396 0.23824 0.24174 Eigenvalues --- 0.24255 0.24381 0.24438 0.24506 0.24583 Eigenvalues --- 0.24742 0.24833 0.24919 0.24974 0.25028 Eigenvalues --- 0.25116 0.25192 0.25635 0.25948 0.26330 Eigenvalues --- 0.26647 0.27242 0.30339 0.31212 0.34253 Eigenvalues --- 0.34799 0.35333 0.35441 0.35499 0.35534 Eigenvalues --- 0.35564 0.35570 0.35572 0.35574 0.35581 Eigenvalues --- 0.35582 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35588 0.35591 0.35592 0.35597 0.35601 Eigenvalues --- 0.35604 0.35605 0.35609 0.35610 0.35610 Eigenvalues --- 0.35610 0.35623 0.35683 0.35700 0.35739 Eigenvalues --- 0.35799 0.35916 0.36082 0.36155 0.36211 Eigenvalues --- 0.36486 0.36639 0.37125 0.37504 0.38405 Eigenvalues --- 0.39015 0.39514 0.39850 0.40020 0.40737 Eigenvalues --- 0.40843 0.40901 0.41246 0.41761 0.41874 Eigenvalues --- 0.42117 0.42166 0.42419 0.42705 0.42764 Eigenvalues --- 0.42823 0.42842 0.42881 0.42951 0.42994 Eigenvalues --- 0.43246 0.43481 0.43724 0.43785 0.43976 Eigenvalues --- 0.44063 0.44316 0.44327 0.44561 0.44582 Eigenvalues --- 0.44635 0.44660 0.44893 0.45052 0.45500 Eigenvalues --- 0.45531 0.45916 0.46090 0.46149 0.46233 Eigenvalues --- 0.46287 0.46359 0.46452 0.46520 0.46703 Eigenvalues --- 0.46868 0.46925 0.46993 0.46999 0.47024 Eigenvalues --- 0.47070 0.47128 0.47310 0.47381 0.47409 Eigenvalues --- 0.47438 0.47466 0.47612 0.48165 0.48447 Eigenvalues --- 0.48877 0.50247 0.53551 0.61494 1.26400 Eigenvalues --- 1.34645 Eigenvalue 1 is 2.71D-06 Eigenvector: D4 D2 D46 D7 D39 1 -0.28621 -0.24173 -0.18190 0.17974 -0.17154 D16 D41 D32 D8 D30 1 0.16552 0.16494 -0.14298 0.14239 -0.13602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.41007538D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.76047 -2.00000 0.03909 0.13080 0.06964 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02197676 RMS(Int)= 0.00004702 Iteration 2 RMS(Cart)= 0.00012677 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 -0.00001 0.00011 -0.00120 -0.00110 2.66562 R2 2.66749 -0.00014 0.00005 -0.00171 -0.00166 2.66583 R3 2.67056 -0.00004 0.00005 -0.00122 -0.00116 2.66940 R4 2.66100 0.00001 0.00007 -0.00009 -0.00002 2.66098 R5 2.66600 -0.00002 0.00004 0.00018 0.00021 2.66621 R6 2.64044 0.00003 -0.00003 0.00023 0.00020 2.64064 R7 2.70283 -0.00000 0.00001 0.00100 0.00100 2.70383 R8 2.64053 -0.00001 -0.00007 -0.00135 -0.00142 2.63911 R9 2.66676 0.00001 -0.00003 0.00004 0.00001 2.66676 R10 2.66011 -0.00000 0.00006 0.00037 0.00044 2.66055 R11 2.70261 0.00000 -0.00000 0.00134 0.00133 2.70394 R12 2.66529 -0.00001 -0.00005 0.00110 0.00105 2.66634 R13 2.65918 -0.00002 0.00004 0.00021 0.00026 2.65944 R14 2.65528 0.00002 -0.00007 0.00020 0.00014 2.65541 R15 2.62971 -0.00002 0.00002 0.00043 0.00044 2.63016 R16 2.66739 -0.00002 0.00003 -0.00051 -0.00048 2.66691 R17 2.62653 -0.00001 -0.00000 -0.00025 -0.00025 2.62628 R18 2.04518 -0.00002 -0.00002 -0.00036 -0.00038 2.04479 R19 2.64849 -0.00000 -0.00000 0.00038 0.00038 2.64887 R20 2.04783 -0.00000 -0.00000 -0.00001 -0.00001 2.04783 R21 2.62341 -0.00000 -0.00001 -0.00006 -0.00008 2.62333 R22 2.04742 -0.00001 -0.00000 -0.00003 -0.00004 2.04738 R23 2.63862 -0.00001 0.00000 0.00007 0.00007 2.63869 R24 2.04806 -0.00001 -0.00000 -0.00004 -0.00004 2.04802 R25 2.73408 0.00000 0.00001 -0.00047 -0.00047 2.73361 R26 2.66731 -0.00000 -0.00003 -0.00042 -0.00045 2.66686 R27 2.63845 -0.00000 0.00001 -0.00003 -0.00002 2.63843 R28 2.62668 0.00005 -0.00000 -0.00045 -0.00045 2.62622 R29 2.62697 -0.00001 -0.00001 -0.00032 -0.00033 2.62664 R30 2.04348 -0.00001 -0.00001 -0.00027 -0.00028 2.04320 R31 2.64834 -0.00001 -0.00001 0.00049 0.00048 2.64882 R32 2.04780 -0.00000 0.00000 0.00006 0.00006 2.04786 R33 2.62421 -0.00002 0.00000 -0.00061 -0.00061 2.62360 R34 2.04748 -0.00000 -0.00000 0.00005 0.00005 2.04753 R35 2.04803 -0.00001 -0.00000 0.00002 0.00001 2.04804 R36 2.17603 -0.00009 0.00000 -0.00019 -0.00019 2.17584 R37 2.64815 0.00000 -0.00002 -0.00007 -0.00010 2.64806 R38 2.64839 0.00002 -0.00004 -0.00010 -0.00013 2.64826 R39 2.62859 -0.00002 -0.00001 -0.00034 -0.00035 2.62824 R40 2.66960 -0.00001 -0.00002 -0.00007 -0.00009 2.66951 R41 2.62719 -0.00000 -0.00000 0.00001 0.00000 2.62719 R42 2.04602 -0.00000 0.00000 -0.00017 -0.00016 2.04586 R43 2.64943 -0.00001 0.00001 0.00006 0.00006 2.64949 R44 2.04787 -0.00001 -0.00000 -0.00003 -0.00003 2.04784 R45 2.62439 -0.00001 0.00000 0.00011 0.00011 2.62450 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.63894 -0.00001 0.00000 -0.00005 -0.00005 2.63889 R48 2.04813 -0.00001 -0.00000 -0.00001 -0.00001 2.04812 R49 2.73592 -0.00000 0.00001 -0.00018 -0.00018 2.73574 R50 2.66935 -0.00000 -0.00001 0.00040 0.00039 2.66974 R51 2.63899 -0.00000 -0.00000 -0.00006 -0.00006 2.63893 R52 2.62873 0.00000 -0.00002 -0.00039 -0.00041 2.62832 R53 2.62715 -0.00000 0.00000 0.00009 0.00009 2.62724 R54 2.04608 -0.00001 -0.00000 -0.00025 -0.00025 2.04582 R55 2.64947 -0.00001 0.00001 -0.00008 -0.00008 2.64939 R56 2.04788 -0.00001 -0.00000 0.00000 0.00000 2.04788 R57 2.62442 -0.00000 0.00000 0.00005 0.00005 2.62447 R58 2.04742 -0.00000 -0.00000 0.00001 0.00001 2.04744 R59 2.04814 -0.00000 -0.00000 -0.00003 -0.00003 2.04810 R60 2.17602 -0.00009 0.00000 -0.00013 -0.00013 2.17589 R61 2.65529 -0.00003 0.00001 -0.00007 -0.00006 2.65523 R62 2.65948 0.00001 0.00009 -0.00174 -0.00166 2.65782 R63 2.62631 0.00001 0.00002 -0.00021 -0.00019 2.62612 R64 2.66778 -0.00002 -0.00000 -0.00008 -0.00009 2.66769 R65 2.62698 0.00000 0.00001 0.00050 0.00051 2.62749 R66 2.04246 0.00002 -0.00006 -0.00161 -0.00167 2.04079 R67 2.64818 -0.00000 -0.00003 0.00015 0.00011 2.64829 R68 2.04782 -0.00001 0.00000 0.00004 0.00004 2.04787 R69 2.62411 -0.00000 -0.00002 0.00018 0.00016 2.62427 R70 2.04747 -0.00000 -0.00000 -0.00004 -0.00004 2.04743 R71 2.63836 -0.00001 0.00000 0.00018 0.00019 2.63854 R72 2.04808 -0.00001 -0.00000 -0.00006 -0.00006 2.04802 R73 2.73374 0.00002 -0.00003 0.00147 0.00144 2.73518 R74 2.66684 0.00000 0.00001 -0.00072 -0.00070 2.66614 R75 2.63857 -0.00000 0.00001 -0.00004 -0.00003 2.63854 R76 2.62956 0.00001 0.00000 -0.00077 -0.00077 2.62879 R77 2.62673 -0.00001 0.00000 0.00002 0.00003 2.62676 R78 2.04535 -0.00002 -0.00003 0.00055 0.00051 2.04586 R79 2.64838 -0.00001 -0.00002 0.00026 0.00025 2.64863 R80 2.04781 -0.00000 -0.00000 -0.00001 -0.00001 2.04780 R81 2.62346 -0.00000 -0.00002 0.00035 0.00032 2.62379 R82 2.04741 -0.00000 -0.00000 -0.00002 -0.00002 2.04739 R83 2.04807 -0.00001 -0.00000 -0.00013 -0.00014 2.04794 R84 2.65770 -0.00004 0.00001 -0.00295 -0.00293 2.65477 R85 2.65671 -0.00002 0.00007 -0.00032 -0.00025 2.65646 R86 2.62867 0.00001 -0.00003 -0.00055 -0.00057 2.62809 R87 2.66732 0.00001 0.00000 0.00014 0.00014 2.66746 R88 2.62633 -0.00000 0.00001 -0.00008 -0.00007 2.62626 R89 2.04294 -0.00000 -0.00003 -0.00040 -0.00043 2.04251 R90 2.64840 0.00000 -0.00002 0.00081 0.00079 2.64919 R91 2.04792 -0.00000 0.00000 0.00001 0.00001 2.04792 R92 2.62314 0.00000 -0.00000 0.00042 0.00042 2.62356 R93 2.04755 -0.00000 -0.00000 0.00007 0.00007 2.04762 R94 2.63878 0.00001 0.00000 0.00040 0.00040 2.63919 R95 2.04821 -0.00001 -0.00001 -0.00004 -0.00005 2.04816 R96 2.73195 0.00001 -0.00002 0.00072 0.00070 2.73265 R97 2.66803 -0.00001 -0.00001 0.00014 0.00013 2.66817 R98 2.63884 -0.00001 0.00000 -0.00034 -0.00034 2.63850 R99 2.62798 -0.00002 -0.00001 -0.00007 -0.00008 2.62790 R100 2.62631 -0.00001 0.00000 -0.00072 -0.00072 2.62560 R101 2.04260 -0.00002 -0.00004 0.00045 0.00041 2.04301 R102 2.64844 -0.00000 -0.00001 0.00043 0.00042 2.64886 R103 2.04795 -0.00000 -0.00000 0.00003 0.00003 2.04798 R104 2.62317 -0.00001 -0.00001 0.00028 0.00027 2.62344 R105 2.04755 -0.00000 -0.00000 0.00002 0.00001 2.04757 R106 2.04817 -0.00001 -0.00000 0.00004 0.00004 2.04821 A1 2.07981 0.00000 -0.00001 -0.00105 -0.00106 2.07875 A2 2.10303 0.00013 -0.00000 0.00099 0.00098 2.10402 A3 2.10032 -0.00013 0.00001 0.00006 0.00007 2.10039 A4 2.09008 -0.00001 -0.00005 0.00051 0.00045 2.09053 A5 2.12653 0.00004 0.00022 0.00240 0.00262 2.12915 A6 2.06628 -0.00003 -0.00017 -0.00273 -0.00291 2.06337 A7 2.11650 0.00001 0.00003 0.00032 0.00035 2.11685 A8 2.09320 -0.00003 0.00002 -0.00161 -0.00159 2.09161 A9 2.07197 0.00002 -0.00005 0.00141 0.00136 2.07333 A10 2.07180 -0.00005 0.00003 -0.00056 -0.00054 2.07126 A11 2.10621 0.00003 0.00004 0.00032 0.00036 2.10656 A12 2.10517 0.00002 -0.00007 0.00024 0.00017 2.10534 A13 2.11556 0.00000 0.00001 -0.00051 -0.00051 2.11505 A14 2.07204 0.00001 -0.00013 0.00025 0.00009 2.07213 A15 2.09412 -0.00002 0.00011 -0.00034 -0.00025 2.09387 A16 2.09132 0.00004 -0.00000 0.00149 0.00149 2.09282 A17 2.12230 -0.00011 0.00005 -0.00129 -0.00124 2.12106 A18 2.06893 0.00006 -0.00009 -0.00027 -0.00036 2.06857 A19 2.19881 0.00003 0.00020 0.00022 0.00040 2.19921 A20 2.18962 -0.00005 -0.00012 -0.00209 -0.00223 2.18740 A21 1.88814 0.00002 -0.00000 0.00049 0.00048 1.88862 A22 2.26174 0.00001 0.00002 0.00096 0.00098 2.26272 A23 1.89738 -0.00001 -0.00003 -0.00064 -0.00066 1.89672 A24 2.12391 0.00000 -0.00001 -0.00037 -0.00038 2.12354 A25 2.05420 0.00000 -0.00000 -0.00012 -0.00012 2.05408 A26 2.12359 -0.00001 0.00000 0.00035 0.00035 2.12395 A27 2.10539 0.00000 -0.00001 -0.00023 -0.00024 2.10516 A28 2.11861 -0.00000 -0.00000 0.00023 0.00023 2.11884 A29 2.07821 -0.00000 0.00000 -0.00080 -0.00080 2.07741 A30 2.08636 0.00000 -0.00000 0.00057 0.00057 2.08693 A31 2.10501 -0.00000 0.00001 -0.00000 0.00000 2.10502 A32 2.08630 0.00000 0.00000 -0.00002 -0.00002 2.08629 A33 2.09187 0.00000 -0.00001 0.00002 0.00001 2.09188 A34 2.07732 -0.00000 0.00000 -0.00053 -0.00052 2.07680 A35 2.10490 0.00000 -0.00001 0.00103 0.00102 2.10591 A36 2.10096 -0.00000 0.00001 -0.00050 -0.00049 2.10047 A37 2.08729 -0.00000 -0.00001 0.00079 0.00078 2.08807 A38 1.87017 0.00001 0.00001 0.00039 0.00040 1.87057 A39 2.32570 -0.00001 0.00000 -0.00120 -0.00120 2.32450 A40 1.86901 0.00000 -0.00002 0.00033 0.00031 1.86931 A41 2.32810 -0.00002 0.00004 -0.00265 -0.00262 2.32549 A42 2.08552 0.00002 -0.00002 0.00239 0.00237 2.08789 A43 1.89929 -0.00002 0.00004 -0.00061 -0.00056 1.89873 A44 2.25628 0.00005 -0.00005 0.00287 0.00282 2.25910 A45 2.12647 -0.00003 0.00001 -0.00222 -0.00221 2.12426 A46 2.05340 0.00000 0.00002 0.00039 0.00041 2.05380 A47 2.11939 0.00004 -0.00007 0.00478 0.00471 2.12410 A48 2.11039 -0.00005 0.00005 -0.00517 -0.00512 2.10527 A49 2.11772 0.00001 -0.00003 0.00152 0.00149 2.11920 A50 2.07906 -0.00000 0.00003 -0.00177 -0.00174 2.07732 A51 2.08640 -0.00001 -0.00000 0.00025 0.00025 2.08666 A52 2.10589 -0.00000 0.00001 -0.00161 -0.00161 2.10428 A53 2.08610 -0.00000 -0.00002 0.00099 0.00098 2.08707 A54 2.09114 0.00000 0.00001 0.00062 0.00063 2.09176 A55 2.07685 0.00000 0.00001 -0.00043 -0.00042 2.07643 A56 2.10172 -0.00000 -0.00001 -0.00042 -0.00043 2.10129 A57 2.10457 -0.00000 -0.00000 0.00084 0.00084 2.10541 A58 2.19609 -0.00004 -0.00009 -0.00304 -0.00316 2.19293 A59 2.19149 0.00005 0.00009 0.00348 0.00353 2.19503 A60 1.89560 -0.00001 0.00000 -0.00039 -0.00040 1.89520 A61 2.25602 -0.00001 -0.00004 0.00008 0.00003 2.25605 A62 1.89610 0.00001 0.00002 0.00062 0.00064 1.89674 A63 2.13097 -0.00000 0.00002 -0.00067 -0.00065 2.13033 A64 2.05013 0.00000 -0.00001 0.00067 0.00066 2.05079 A65 2.12166 -0.00001 0.00000 -0.00091 -0.00091 2.12075 A66 2.11139 0.00000 0.00001 0.00024 0.00025 2.11165 A67 2.11815 -0.00000 0.00000 -0.00024 -0.00025 2.11791 A68 2.07944 0.00000 -0.00001 0.00009 0.00008 2.07952 A69 2.08559 0.00000 0.00000 0.00016 0.00016 2.08576 A70 2.10755 -0.00000 0.00000 -0.00014 -0.00013 2.10741 A71 2.08531 -0.00000 -0.00000 0.00007 0.00007 2.08539 A72 2.09032 0.00000 -0.00000 0.00007 0.00006 2.09039 A73 2.07717 -0.00000 -0.00001 -0.00007 -0.00007 2.07710 A74 2.10376 0.00000 0.00001 -0.00008 -0.00008 2.10368 A75 2.10226 0.00000 0.00000 0.00015 0.00015 2.10241 A76 2.08236 0.00000 -0.00001 0.00045 0.00044 2.08280 A77 1.86850 0.00000 -0.00002 -0.00044 -0.00046 1.86804 A78 2.33231 -0.00000 0.00002 0.00002 0.00003 2.33234 A79 1.86832 0.00000 -0.00000 0.00018 0.00018 1.86850 A80 2.33260 -0.00001 0.00001 -0.00077 -0.00077 2.33182 A81 2.08226 0.00001 -0.00001 0.00061 0.00061 2.08286 A82 1.89626 -0.00000 0.00000 0.00003 0.00004 1.89629 A83 2.25567 0.00002 -0.00003 0.00118 0.00113 2.25681 A84 2.13117 -0.00001 0.00003 -0.00113 -0.00111 2.13006 A85 2.05005 0.00001 -0.00002 0.00089 0.00088 2.05093 A86 2.12152 -0.00001 0.00001 -0.00049 -0.00048 2.12104 A87 2.11161 -0.00000 0.00001 -0.00040 -0.00039 2.11122 A88 2.11807 -0.00000 0.00000 -0.00008 -0.00008 2.11800 A89 2.07947 0.00000 -0.00000 0.00001 0.00001 2.07947 A90 2.08565 0.00000 -0.00000 0.00007 0.00007 2.08572 A91 2.10763 -0.00000 0.00000 -0.00035 -0.00035 2.10728 A92 2.08523 -0.00000 -0.00000 0.00024 0.00024 2.08547 A93 2.09033 0.00000 -0.00000 0.00011 0.00011 2.09044 A94 2.07717 0.00000 -0.00001 0.00007 0.00006 2.07723 A95 2.10232 -0.00000 -0.00000 -0.00005 -0.00006 2.10226 A96 2.10370 0.00000 0.00001 -0.00002 -0.00001 2.10369 A97 2.20123 -0.00012 -0.00007 0.00108 0.00104 2.20227 A98 2.18783 0.00011 0.00015 -0.00076 -0.00059 2.18724 A99 1.88785 0.00002 -0.00007 0.00085 0.00079 1.88864 A100 2.25784 -0.00001 0.00002 0.00026 0.00029 2.25813 A101 1.89894 0.00001 0.00005 0.00020 0.00024 1.89918 A102 2.12534 0.00000 -0.00009 -0.00065 -0.00074 2.12459 A103 2.05417 0.00000 0.00006 0.00037 0.00043 2.05460 A104 2.11932 -0.00002 -0.00009 -0.00127 -0.00135 2.11796 A105 2.10969 0.00002 0.00002 0.00090 0.00092 2.11061 A106 2.11780 -0.00001 -0.00001 -0.00008 -0.00009 2.11771 A107 2.07874 0.00001 0.00002 -0.00020 -0.00019 2.07855 A108 2.08664 -0.00000 -0.00000 0.00028 0.00028 2.08691 A109 2.10548 0.00001 -0.00002 -0.00004 -0.00006 2.10542 A110 2.08635 -0.00001 -0.00001 -0.00036 -0.00037 2.08597 A111 2.09130 -0.00000 0.00003 0.00042 0.00045 2.09176 A112 2.07695 -0.00000 0.00001 -0.00038 -0.00037 2.07658 A113 2.10463 0.00000 0.00001 0.00066 0.00067 2.10530 A114 2.10155 0.00000 -0.00002 -0.00028 -0.00029 2.10126 A115 2.08612 -0.00000 0.00004 0.00077 0.00082 2.08693 A116 1.86947 -0.00001 -0.00000 -0.00123 -0.00124 1.86823 A117 2.32707 0.00001 -0.00004 0.00055 0.00051 2.32758 A118 1.86977 0.00001 0.00001 0.00069 0.00069 1.87046 A119 2.32602 -0.00000 -0.00003 0.00031 0.00028 2.32630 A120 2.08738 -0.00001 0.00003 -0.00100 -0.00098 2.08640 A121 1.89797 -0.00002 0.00002 -0.00032 -0.00031 1.89766 A122 2.26096 0.00002 0.00004 -0.00161 -0.00157 2.25940 A123 2.12410 -0.00000 -0.00006 0.00194 0.00189 2.12599 A124 2.05404 0.00000 0.00003 -0.00100 -0.00098 2.05306 A125 2.12431 0.00000 -0.00000 -0.00004 -0.00007 2.12425 A126 2.10483 -0.00000 -0.00003 0.00103 0.00098 2.10582 A127 2.11862 -0.00000 0.00001 -0.00016 -0.00015 2.11847 A128 2.07824 0.00000 -0.00000 -0.00008 -0.00009 2.07815 A129 2.08633 -0.00000 -0.00000 0.00025 0.00024 2.08656 A130 2.10499 0.00000 -0.00001 0.00038 0.00036 2.10535 A131 2.08630 -0.00000 0.00001 -0.00049 -0.00048 2.08582 A132 2.09190 0.00000 0.00000 0.00011 0.00011 2.09201 A133 2.07723 0.00000 0.00001 -0.00015 -0.00014 2.07709 A134 2.10103 -0.00000 -0.00000 -0.00074 -0.00074 2.10030 A135 2.10492 -0.00000 -0.00001 0.00089 0.00088 2.10580 A136 2.19158 -0.00004 0.00011 -0.00421 -0.00410 2.18747 A137 2.20559 0.00003 -0.00004 0.00228 0.00224 2.20783 A138 1.88599 0.00001 -0.00007 0.00189 0.00182 1.88782 A139 2.26179 -0.00003 -0.00002 -0.00307 -0.00310 2.25869 A140 1.90020 0.00001 0.00005 0.00005 0.00010 1.90029 A141 2.12044 0.00002 -0.00002 0.00289 0.00287 2.12331 A142 2.05674 -0.00002 0.00001 -0.00156 -0.00155 2.05518 A143 2.12266 0.00002 -0.00004 -0.00017 -0.00021 2.12244 A144 2.10378 0.00000 0.00002 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-0.00000 -0.00029 -0.00201 -0.00229 3.12306 D255 3.11903 0.00000 -0.00013 -0.00178 -0.00191 3.11712 D256 -0.03604 0.00000 -0.00007 0.00033 0.00026 -0.03578 D257 0.00445 -0.00001 0.00022 0.00302 0.00324 0.00769 D258 3.11379 -0.00001 0.00018 0.00186 0.00204 3.11583 D259 -3.12582 -0.00001 0.00017 0.00123 0.00140 -3.12442 D260 -0.01647 -0.00001 0.00013 0.00007 0.00020 -0.01627 D261 -3.12350 0.00000 -0.00012 -0.00333 -0.00345 -3.12696 D262 0.01388 0.00000 -0.00011 0.00009 -0.00002 0.01386 D263 0.00325 0.00000 -0.00005 -0.00099 -0.00105 0.00220 D264 3.14064 0.00000 -0.00004 0.00243 0.00239 -3.14016 D265 3.12003 0.00001 -0.00016 -0.00014 -0.00031 3.11972 D266 -0.01441 0.00001 -0.00011 -0.00242 -0.00253 -0.01694 D267 0.01808 0.00001 -0.00012 0.00135 0.00123 0.01930 D268 -3.11636 0.00001 -0.00007 -0.00093 -0.00100 -3.11736 D269 -0.00702 -0.00000 0.00003 -0.00184 -0.00181 -0.00883 D270 3.13772 -0.00000 0.00011 -0.00271 -0.00259 3.13513 D271 3.12749 -0.00001 -0.00002 0.00042 0.00040 3.12789 D272 -0.01095 -0.00001 0.00006 -0.00045 -0.00039 -0.01134 D273 -0.00578 -0.00000 0.00004 0.00096 0.00100 -0.00478 D274 -3.14145 -0.00000 0.00000 -0.00183 -0.00183 3.13990 D275 3.13265 -0.00000 -0.00004 0.00182 0.00179 3.13444 D276 -0.00303 -0.00000 -0.00008 -0.00096 -0.00104 -0.00407 D277 0.00758 0.00000 -0.00003 0.00050 0.00046 0.00805 D278 -3.12979 0.00000 -0.00004 -0.00293 -0.00298 -3.13277 D279 -3.13995 0.00000 0.00001 0.00329 0.00330 -3.13664 D280 0.00586 -0.00000 -0.00000 -0.00013 -0.00014 0.00573 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.089398 0.001800 NO RMS Displacement 0.021967 0.001200 NO Predicted change in Energy=-2.689606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666322 -0.011099 -0.012706 2 6 0 -0.037689 1.194550 -0.214043 3 6 0 -1.445645 1.187144 -0.234911 4 6 0 -2.168514 0.011953 -0.013509 5 6 0 -1.466656 -1.171618 0.225101 6 6 0 -0.059187 -1.200980 0.206118 7 7 0 0.592551 -2.426648 0.458713 8 6 0 0.530586 -3.578205 -0.347891 9 6 0 -0.054723 -3.756281 -1.598036 10 6 0 0.051518 -5.010033 -2.188184 11 6 0 0.730585 -6.060119 -1.554932 12 6 0 1.317199 -5.873910 -0.310614 13 6 0 1.217198 -4.624398 0.304586 14 6 0 1.683238 -4.104617 1.571543 15 6 0 1.272225 -2.756475 1.643533 16 6 0 1.499051 -1.983091 2.775697 17 6 0 2.181981 -2.571866 3.833496 18 6 0 2.622430 -3.901026 3.769527 19 6 0 2.371308 -4.674653 2.644379 20 1 0 2.693768 -5.708472 2.601877 21 1 0 3.153318 -4.329669 4.611195 22 1 0 2.373679 -1.987551 4.725793 23 1 0 1.157477 -0.959415 2.842301 24 1 0 1.843615 -6.684825 0.179133 25 1 0 0.795248 -7.025382 -2.042688 26 1 0 -0.402191 -5.174642 -3.158430 27 1 0 -0.578275 -2.953415 -2.100179 28 6 0 -2.201427 -2.347615 0.577970 29 7 0 -2.794421 -3.284802 0.887435 30 7 0 -3.579641 0.021566 -0.022893 31 6 0 -4.400399 0.448137 1.029728 32 6 0 -4.043503 0.924407 2.286759 33 6 0 -5.070421 1.277564 3.154811 34 6 0 -6.416090 1.156227 2.780383 35 6 0 -6.763068 0.674039 1.525021 36 6 0 -5.749877 0.311876 0.634888 37 6 0 -5.745980 -0.213405 -0.714136 38 6 0 -4.394417 -0.382420 -1.089125 39 6 0 -4.031086 -0.869213 -2.340319 40 6 0 -5.053507 -1.196284 -3.223807 41 6 0 -6.401112 -1.040356 -2.869902 42 6 0 -6.754491 -0.549847 -1.619577 43 1 0 -7.797277 -0.428209 -1.350425 44 1 0 -7.173610 -1.305260 -3.581908 45 1 0 -4.800403 -1.579531 -4.205362 46 1 0 -2.992513 -0.990804 -2.620696 47 1 0 -7.804477 0.578786 1.240315 48 1 0 -7.192211 1.441141 3.480616 49 1 0 -4.822516 1.653104 4.140640 50 1 0 -3.006403 1.016970 2.583280 51 6 0 -2.159220 2.384979 -0.556164 52 7 0 -2.733672 3.339595 -0.846867 53 7 0 0.626185 2.422412 -0.419627 54 6 0 1.332717 2.800265 -1.573886 55 6 0 1.563179 2.082265 -2.741183 56 6 0 2.273334 2.711141 -3.757760 57 6 0 2.734034 4.027323 -3.618533 58 6 0 2.478341 4.747559 -2.459056 59 6 0 1.764737 4.136098 -1.426380 60 6 0 1.289023 4.596079 -0.139111 61 6 0 0.575561 3.529185 0.446756 62 6 0 -0.026550 3.647717 1.695178 63 6 0 0.094524 4.864387 2.356400 64 6 0 0.802637 5.934319 1.792232 65 6 0 1.402523 5.807078 0.546544 66 1 0 1.950995 6.633752 0.110380 67 1 0 0.878320 6.869231 2.334486 68 1 0 -0.372546 4.985037 3.326753 69 1 0 -0.581266 2.830931 2.139278 70 1 0 2.818159 5.771805 -2.359124 71 1 0 3.287127 4.487769 -4.428436 72 1 0 2.469846 2.170038 -4.675889 73 1 0 1.201786 1.071517 -2.859731 74 7 0 2.078504 -0.031100 -0.039848 75 6 0 2.863437 -0.658835 -1.021383 76 6 0 2.466290 -1.343711 -2.164771 77 6 0 3.460122 -1.849785 -2.993997 78 6 0 4.818620 -1.666927 -2.700150 79 6 0 5.208508 -0.964288 -1.568012 80 6 0 4.226277 -0.450518 -0.718455 81 6 0 4.275510 0.329928 0.497919 82 6 0 2.941352 0.577809 0.887960 83 6 0 2.642708 1.284925 2.047543 84 6 0 3.702337 1.765523 2.806926 85 6 0 5.032689 1.539144 2.427809 86 6 0 5.325447 0.818503 1.277918 87 1 0 6.353761 0.635847 0.988137 88 1 0 5.837178 1.928377 3.040445 89 1 0 3.491699 2.324452 3.711212 90 1 0 1.621641 1.456260 2.358787 91 1 0 6.258670 -0.814163 -1.345912 92 1 0 5.569024 -2.076117 -3.366145 93 1 0 3.175565 -2.393848 -3.887004 94 1 0 1.422358 -1.482169 -2.408236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531314 0.0437518 0.0332681 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0157936305 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9976927415 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.66D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000811 -0.000581 0.001122 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160220592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 6456 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 8.33D-15 for 5957 5920. Error on total polarization charges = 0.09903 SCF Done: E(RB3LYP) = -2482.49735972 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216640 0.000176144 0.000043579 2 6 0.000564288 0.000686134 -0.000570959 3 6 0.000290405 0.000109598 0.000115115 4 6 0.000231494 0.000380564 0.000060774 5 6 -0.000002859 -0.000382297 -0.000484566 6 6 0.000068563 -0.000831879 -0.000106417 7 7 0.000263510 0.000383486 0.000046486 8 6 -0.000324262 0.000170871 0.000159643 9 6 0.000075630 0.000032471 -0.000314227 10 6 0.000051126 -0.000104975 -0.000066859 11 6 0.000064794 -0.000017763 0.000051383 12 6 0.000034946 0.000202455 0.000109074 13 6 0.000196916 -0.000251920 -0.000117019 14 6 -0.000278504 -0.000382900 0.000277006 15 6 -0.000075367 -0.000333197 0.000061024 16 6 0.000075754 0.000264123 -0.000490672 17 6 -0.000316564 -0.000177699 -0.000274842 18 6 0.000173837 0.000282825 -0.000008835 19 6 0.000096242 0.000025464 0.000052805 20 1 -0.000027142 0.000022589 -0.000004465 21 1 0.000012770 0.000056640 0.000011259 22 1 -0.000065900 -0.000070841 -0.000015754 23 1 0.000252761 0.000038887 0.000430659 24 1 0.000036506 -0.000055972 0.000062869 25 1 -0.000059839 0.000018266 0.000060187 26 1 -0.000074608 -0.000061286 0.000026992 27 1 0.000060272 0.000122236 0.000001261 28 6 -0.000689549 0.000116137 0.000438596 29 7 0.000278414 0.000016895 0.000046303 30 7 0.000029299 0.000359904 -0.000357477 31 6 0.000369016 0.000113870 -0.000088780 32 6 -0.000101456 -0.000124401 -0.000191128 33 6 0.000046919 -0.000026734 0.000061644 34 6 -0.000037943 -0.000024191 0.000019546 35 6 -0.000026907 -0.000112510 -0.000118864 36 6 -0.000084807 0.000551008 0.000321051 37 6 0.000007811 -0.000393315 -0.000212339 38 6 0.000253895 -0.000470144 -0.000017659 39 6 -0.000231008 0.000079190 0.000172532 40 6 0.000041091 -0.000016234 -0.000061798 41 6 -0.000033281 0.000017405 -0.000035105 42 6 -0.000053295 0.000121049 0.000112465 43 1 -0.000000067 0.000002436 -0.000015722 44 1 -0.000009958 0.000003364 -0.000004715 45 1 -0.000007378 0.000033418 -0.000002310 46 1 -0.000106186 0.000029660 0.000052124 47 1 -0.000009973 -0.000021014 0.000006174 48 1 -0.000007258 -0.000006512 -0.000001656 49 1 -0.000001497 -0.000000369 0.000002094 50 1 -0.000041452 0.000040267 -0.000082464 51 6 -0.000618662 -0.000367936 0.000839702 52 7 0.000315169 -0.000020595 -0.000357953 53 7 -0.000745480 -0.000662475 0.000319396 54 6 0.000444532 0.000244375 0.000276978 55 6 -0.000128073 0.000457116 0.000109869 56 6 0.000062010 -0.000107567 -0.000234457 57 6 -0.000064968 -0.000078373 -0.000079791 58 6 0.000064818 -0.000134771 -0.000100914 59 6 -0.000095373 0.000001415 -0.000805249 60 6 -0.000142155 0.000420880 0.000254480 61 6 -0.000086413 -0.000314855 0.000177375 62 6 0.000656268 0.000415393 0.000054434 63 6 0.000172263 0.000040974 0.000088495 64 6 -0.000001120 0.000013954 0.000003324 65 6 -0.000100020 -0.000136702 -0.000130874 66 1 0.000077546 0.000128836 -0.000040608 67 1 -0.000064132 -0.000000654 -0.000011670 68 1 -0.000104205 0.000019262 -0.000051879 69 1 -0.000452307 0.000130362 -0.000163315 70 1 -0.000020007 0.000008388 0.000043615 71 1 0.000074016 0.000077453 0.000019274 72 1 0.000002782 0.000040961 -0.000008134 73 1 0.000099298 -0.000625762 0.000238760 74 7 0.000564185 0.000256666 -0.000531411 75 6 -0.000176797 0.000494644 0.000290059 76 6 -0.000566567 -0.000381778 -0.000060764 77 6 -0.000250046 0.000185244 0.000028536 78 6 0.000010338 -0.000179938 -0.000032698 79 6 0.000203500 -0.000188902 -0.000189961 80 6 0.000093733 -0.000348388 -0.000067378 81 6 -0.000081668 0.000235136 0.000103775 82 6 -0.000130575 -0.000488398 0.000244408 83 6 0.000531826 0.000105857 0.000087303 84 6 -0.000446117 -0.000067975 0.000064602 85 6 0.000048522 0.000064630 0.000098978 86 6 -0.000264997 0.000236456 0.000036916 87 1 -0.000017055 -0.000043354 -0.000086664 88 1 0.000006982 -0.000082373 -0.000044760 89 1 0.000011683 -0.000067548 -0.000003182 90 1 -0.000142287 -0.000101172 0.000121609 91 1 -0.000008704 0.000073486 0.000096114 92 1 0.000020347 0.000110255 0.000062670 93 1 0.000018571 0.000026195 0.000001329 94 1 0.000103503 0.000020375 0.000181650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839702 RMS 0.000236691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934957 RMS 0.000164993 Search for a local minimum. Step number 95 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 6.02D-05 DEPred=-2.69D-06 R=-2.24D+01 Trust test=-2.24D+01 RLast= 7.67D-02 DXMaxT set to 5.00D-02 ITU= -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 ITU= 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 ITU= -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 ITU= 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00443 0.00571 0.00607 0.00740 Eigenvalues --- 0.00910 0.01084 0.01235 0.01346 0.01424 Eigenvalues --- 0.01504 0.01558 0.01600 0.01667 0.01727 Eigenvalues --- 0.01754 0.01763 0.01787 0.01826 0.01860 Eigenvalues --- 0.01882 0.01896 0.01911 0.01919 0.01930 Eigenvalues --- 0.01935 0.01945 0.01952 0.01959 0.01979 Eigenvalues --- 0.02004 0.02020 0.02043 0.02055 0.02079 Eigenvalues --- 0.02087 0.02112 0.02117 0.02120 0.02123 Eigenvalues --- 0.02124 0.02125 0.02129 0.02134 0.02136 Eigenvalues --- 0.02149 0.02149 0.02152 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02158 0.02159 0.02160 Eigenvalues --- 0.02162 0.02163 0.02166 0.02168 0.02171 Eigenvalues --- 0.02176 0.02179 0.02188 0.02190 0.02194 Eigenvalues --- 0.02195 0.02196 0.02197 0.02198 0.02202 Eigenvalues --- 0.02204 0.02206 0.02212 0.02217 0.02219 Eigenvalues --- 0.02223 0.02242 0.02256 0.02272 0.02308 Eigenvalues --- 0.02381 0.02435 0.02463 0.02678 0.02883 Eigenvalues --- 0.03157 0.03425 0.05079 0.05116 0.05649 Eigenvalues --- 0.06218 0.07408 0.08866 0.13194 0.14054 Eigenvalues --- 0.14969 0.15239 0.15314 0.15583 0.15773 Eigenvalues --- 0.15916 0.15924 0.15959 0.15987 0.15988 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16013 0.16023 0.16036 0.16072 0.16235 Eigenvalues --- 0.17093 0.18690 0.19317 0.20698 0.21339 Eigenvalues --- 0.21730 0.21879 0.21976 0.21981 0.21997 Eigenvalues --- 0.22001 0.22032 0.22165 0.22248 0.22437 Eigenvalues --- 0.22500 0.22603 0.22624 0.22680 0.22717 Eigenvalues --- 0.22987 0.23035 0.23590 0.23762 0.24048 Eigenvalues --- 0.24191 0.24365 0.24450 0.24539 0.24608 Eigenvalues --- 0.24655 0.24793 0.24842 0.24947 0.25019 Eigenvalues --- 0.25079 0.25224 0.25318 0.25943 0.26393 Eigenvalues --- 0.26510 0.27281 0.28708 0.31114 0.34561 Eigenvalues --- 0.34967 0.35143 0.35412 0.35541 0.35560 Eigenvalues --- 0.35570 0.35572 0.35573 0.35573 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35584 Eigenvalues --- 0.35589 0.35590 0.35592 0.35599 0.35604 Eigenvalues --- 0.35604 0.35606 0.35610 0.35610 0.35610 Eigenvalues --- 0.35611 0.35699 0.35702 0.35764 0.35766 Eigenvalues --- 0.35846 0.35968 0.35992 0.36187 0.36242 Eigenvalues --- 0.36448 0.36706 0.37101 0.37445 0.37778 Eigenvalues --- 0.39026 0.39601 0.40066 0.40135 0.40751 Eigenvalues --- 0.40882 0.41090 0.41156 0.41700 0.41889 Eigenvalues --- 0.42119 0.42215 0.42476 0.42776 0.42803 Eigenvalues --- 0.42829 0.42859 0.42896 0.42932 0.43004 Eigenvalues --- 0.43243 0.43561 0.43693 0.43750 0.43914 Eigenvalues --- 0.44040 0.44232 0.44406 0.44597 0.44610 Eigenvalues --- 0.44642 0.44669 0.44798 0.45126 0.45292 Eigenvalues --- 0.45671 0.45867 0.46063 0.46145 0.46275 Eigenvalues --- 0.46319 0.46357 0.46451 0.46511 0.46655 Eigenvalues --- 0.46854 0.46940 0.46979 0.46998 0.47017 Eigenvalues --- 0.47058 0.47164 0.47258 0.47346 0.47386 Eigenvalues --- 0.47419 0.47477 0.47600 0.47954 0.48045 Eigenvalues --- 0.48556 0.50324 0.52089 0.60033 1.32098 Eigenvalues --- 1.34644 Eigenvalue 1 is 1.26D-05 Eigenvector: D46 D41 D30 D42 D45 1 0.28287 -0.24593 0.21973 -0.20363 0.19630 D29 D32 D39 D31 D19 1 0.19137 0.17961 0.15622 0.15125 -0.14913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.35020735D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 38 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29069 0.00205 0.19760 0.00000 0.00000 En-DIIS coefs: 0.00000 0.49917 0.01049 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02373817 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00015285 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66562 0.00041 0.00080 -0.00021 0.00059 2.66622 R2 2.66583 0.00039 0.00127 -0.00019 0.00109 2.66691 R3 2.66940 0.00048 0.00083 0.00024 0.00107 2.67047 R4 2.66098 0.00004 0.00000 -0.00003 -0.00003 2.66095 R5 2.66621 0.00010 -0.00018 -0.00002 -0.00020 2.66602 R6 2.64064 0.00003 -0.00016 0.00004 -0.00012 2.64052 R7 2.70383 -0.00036 -0.00072 -0.00018 -0.00090 2.70293 R8 2.63911 0.00048 0.00100 0.00027 0.00127 2.64039 R9 2.66676 -0.00001 0.00002 -0.00032 -0.00029 2.66647 R10 2.66055 -0.00023 -0.00034 -0.00012 -0.00046 2.66009 R11 2.70394 -0.00044 -0.00096 -0.00029 -0.00125 2.70269 R12 2.66634 -0.00023 -0.00082 -0.00026 -0.00109 2.66526 R13 2.65944 -0.00019 -0.00017 0.00005 -0.00012 2.65932 R14 2.65541 -0.00005 -0.00008 -0.00031 -0.00039 2.65503 R15 2.63016 -0.00019 -0.00033 -0.00019 -0.00052 2.62964 R16 2.66691 0.00011 0.00031 0.00005 0.00036 2.66728 R17 2.62628 0.00010 0.00018 0.00002 0.00020 2.62649 R18 2.04479 0.00012 0.00029 -0.00001 0.00028 2.04507 R19 2.64887 -0.00012 -0.00027 -0.00010 -0.00037 2.64850 R20 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R21 2.62333 0.00000 0.00006 0.00001 0.00007 2.62340 R22 2.04738 0.00001 0.00003 0.00001 0.00003 2.04742 R23 2.63869 0.00001 -0.00006 0.00000 -0.00006 2.63863 R24 2.04802 -0.00000 0.00003 0.00000 0.00003 2.04805 R25 2.73361 0.00017 0.00034 0.00025 0.00059 2.73420 R26 2.66686 0.00016 0.00032 0.00010 0.00042 2.66728 R27 2.63843 -0.00001 0.00000 -0.00003 -0.00002 2.63840 R28 2.62622 0.00021 0.00030 0.00021 0.00051 2.62673 R29 2.62664 0.00021 0.00025 0.00006 0.00031 2.62695 R30 2.04320 0.00010 0.00022 -0.00008 0.00015 2.04334 R31 2.64882 -0.00017 -0.00035 -0.00013 -0.00048 2.64834 R32 2.04786 -0.00001 -0.00005 -0.00001 -0.00005 2.04781 R33 2.62360 0.00030 0.00044 0.00020 0.00065 2.62425 R34 2.04753 -0.00004 -0.00003 -0.00002 -0.00005 2.04748 R35 2.04804 -0.00002 -0.00001 -0.00001 -0.00002 2.04802 R36 2.17584 0.00011 0.00013 -0.00004 0.00009 2.17593 R37 2.64806 0.00020 0.00004 0.00024 0.00029 2.64834 R38 2.64826 -0.00003 0.00008 0.00028 0.00036 2.64862 R39 2.62824 0.00018 0.00025 0.00015 0.00040 2.62864 R40 2.66951 0.00001 0.00007 -0.00005 0.00002 2.66953 R41 2.62719 -0.00004 -0.00000 -0.00001 -0.00001 2.62718 R42 2.04586 0.00007 0.00012 0.00004 0.00016 2.04602 R43 2.64949 -0.00003 -0.00004 -0.00003 -0.00008 2.64941 R44 2.04784 -0.00000 0.00002 -0.00000 0.00002 2.04786 R45 2.62450 -0.00003 -0.00008 -0.00004 -0.00012 2.62438 R46 2.04743 -0.00001 0.00000 -0.00000 -0.00000 2.04743 R47 2.63889 -0.00002 0.00003 -0.00003 0.00000 2.63890 R48 2.04812 -0.00001 0.00001 -0.00001 -0.00001 2.04812 R49 2.73574 0.00010 0.00013 0.00015 0.00027 2.73601 R50 2.66974 -0.00014 -0.00028 -0.00019 -0.00047 2.66927 R51 2.63893 -0.00003 0.00004 0.00001 0.00006 2.63899 R52 2.62832 0.00014 0.00029 0.00021 0.00050 2.62882 R53 2.62724 -0.00005 -0.00007 -0.00004 -0.00011 2.62714 R54 2.04582 0.00011 0.00018 0.00005 0.00022 2.04605 R55 2.64939 0.00001 0.00006 0.00000 0.00006 2.64945 R56 2.04788 -0.00001 -0.00000 -0.00000 -0.00001 2.04788 R57 2.62447 0.00002 -0.00004 -0.00001 -0.00005 2.62442 R58 2.04744 -0.00001 -0.00001 -0.00001 -0.00001 2.04742 R59 2.04810 0.00000 0.00002 -0.00001 0.00002 2.04812 R60 2.17589 0.00005 0.00009 -0.00006 0.00003 2.17592 R61 2.65523 -0.00014 0.00009 -0.00064 -0.00055 2.65468 R62 2.65782 0.00064 0.00116 0.00023 0.00139 2.65921 R63 2.62612 0.00026 0.00018 0.00000 0.00018 2.62630 R64 2.66769 0.00016 0.00008 -0.00006 0.00002 2.66772 R65 2.62749 -0.00026 -0.00037 -0.00021 -0.00058 2.62691 R66 2.04079 0.00065 0.00122 0.00053 0.00175 2.04254 R67 2.64829 -0.00005 -0.00008 0.00007 -0.00001 2.64828 R68 2.04787 -0.00002 -0.00003 -0.00002 -0.00005 2.04782 R69 2.62427 -0.00008 -0.00012 0.00001 -0.00011 2.62416 R70 2.04743 0.00001 0.00003 0.00002 0.00005 2.04748 R71 2.63854 -0.00015 -0.00013 -0.00009 -0.00022 2.63833 R72 2.04802 0.00001 0.00004 0.00001 0.00005 2.04807 R73 2.73518 -0.00045 -0.00103 -0.00022 -0.00125 2.73393 R74 2.66614 0.00021 0.00050 0.00029 0.00079 2.66693 R75 2.63854 0.00007 0.00002 0.00003 0.00005 2.63858 R76 2.62879 0.00038 0.00054 0.00015 0.00069 2.62948 R77 2.62676 0.00004 -0.00002 -0.00005 -0.00006 2.62670 R78 2.04586 -0.00026 -0.00035 -0.00017 -0.00052 2.04534 R79 2.64863 -0.00014 -0.00018 -0.00004 -0.00022 2.64841 R80 2.04780 -0.00000 0.00001 0.00000 0.00001 2.04781 R81 2.62379 -0.00018 -0.00022 -0.00007 -0.00029 2.62349 R82 2.04739 0.00001 0.00001 0.00001 0.00002 2.04742 R83 2.04794 0.00004 0.00010 0.00003 0.00013 2.04806 R84 2.65477 0.00093 0.00214 0.00095 0.00309 2.65786 R85 2.65646 -0.00007 0.00019 -0.00031 -0.00012 2.65634 R86 2.62809 0.00028 0.00040 0.00033 0.00073 2.62882 R87 2.66746 0.00004 -0.00011 0.00005 -0.00006 2.66739 R88 2.62626 0.00005 0.00004 -0.00004 0.00000 2.62627 R89 2.04251 0.00014 0.00031 0.00015 0.00046 2.04297 R90 2.64919 -0.00033 -0.00056 -0.00022 -0.00078 2.64841 R91 2.04792 -0.00001 -0.00001 -0.00001 -0.00002 2.04791 R92 2.62356 -0.00021 -0.00030 -0.00015 -0.00045 2.62310 R93 2.04762 -0.00002 -0.00005 -0.00002 -0.00007 2.04756 R94 2.63919 -0.00008 -0.00029 -0.00016 -0.00044 2.63874 R95 2.04816 0.00000 0.00004 0.00001 0.00005 2.04820 R96 2.73265 -0.00029 -0.00050 -0.00011 -0.00060 2.73205 R97 2.66817 0.00012 -0.00010 -0.00020 -0.00030 2.66787 R98 2.63850 0.00018 0.00023 0.00012 0.00036 2.63886 R99 2.62790 -0.00014 0.00007 -0.00027 -0.00020 2.62770 R100 2.62560 0.00029 0.00051 0.00019 0.00070 2.62630 R101 2.04301 -0.00018 -0.00028 -0.00009 -0.00037 2.04264 R102 2.64886 -0.00011 -0.00031 0.00001 -0.00030 2.64857 R103 2.04798 -0.00003 -0.00002 -0.00001 -0.00004 2.04795 R104 2.62344 -0.00020 -0.00019 -0.00000 -0.00019 2.62325 R105 2.04757 -0.00001 -0.00001 -0.00000 -0.00001 2.04755 R106 2.04821 -0.00000 -0.00003 -0.00002 -0.00005 2.04816 A1 2.07875 0.00020 0.00075 -0.00001 0.00073 2.07948 A2 2.10402 -0.00011 -0.00079 0.00087 0.00009 2.10410 A3 2.10039 -0.00008 0.00005 -0.00086 -0.00081 2.09958 A4 2.09053 -0.00011 -0.00029 -0.00007 -0.00036 2.09016 A5 2.12915 -0.00050 -0.00192 0.00027 -0.00165 2.12750 A6 2.06337 0.00061 0.00211 -0.00023 0.00187 2.06524 A7 2.11685 -0.00005 -0.00029 0.00035 0.00006 2.11691 A8 2.09161 0.00021 0.00117 -0.00051 0.00066 2.09227 A9 2.07333 -0.00017 -0.00096 0.00017 -0.00079 2.07254 A10 2.07126 0.00011 0.00043 -0.00065 -0.00022 2.07104 A11 2.10656 0.00008 -0.00023 0.00045 0.00022 2.10679 A12 2.10534 -0.00019 -0.00019 0.00020 0.00001 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-3.11511 D251 -3.13855 -0.00009 -0.00263 -0.00102 -0.00364 3.14100 D252 0.02202 -0.00000 -0.00060 -0.00055 -0.00114 0.02088 D253 -0.00722 0.00013 0.00308 0.00002 0.00310 -0.00412 D254 3.12306 0.00007 0.00137 0.00062 0.00199 3.12505 D255 3.11712 0.00005 0.00124 -0.00040 0.00084 3.11796 D256 -0.03578 -0.00000 -0.00046 0.00019 -0.00027 -0.03605 D257 0.00769 -0.00008 -0.00224 0.00058 -0.00166 0.00603 D258 3.11583 -0.00004 -0.00152 0.00114 -0.00038 3.11545 D259 -3.12442 -0.00003 -0.00079 0.00008 -0.00071 -3.12513 D260 -0.01627 0.00001 -0.00008 0.00064 0.00056 -0.01571 D261 -3.12696 0.00009 0.00257 -0.00074 0.00183 -3.12513 D262 0.01386 -0.00000 0.00014 -0.00099 -0.00085 0.01302 D263 0.00220 0.00003 0.00068 -0.00009 0.00059 0.00280 D264 -3.14016 -0.00007 -0.00174 -0.00034 -0.00208 3.14094 D265 3.11972 0.00001 0.00002 -0.00010 -0.00008 3.11964 D266 -0.01694 0.00005 0.00163 -0.00080 0.00083 -0.01611 D267 0.01930 -0.00005 -0.00090 -0.00082 -0.00172 0.01759 D268 -3.11736 0.00000 0.00071 -0.00152 -0.00081 -3.11817 D269 -0.00883 0.00005 0.00127 0.00046 0.00174 -0.00709 D270 3.13513 0.00007 0.00188 -0.00014 0.00174 3.13686 D271 3.12789 0.00000 -0.00032 0.00115 0.00084 3.12872 D272 -0.01134 0.00002 0.00028 0.00055 0.00084 -0.01050 D273 -0.00478 -0.00002 -0.00070 0.00007 -0.00063 -0.00541 D274 3.13990 0.00005 0.00134 -0.00021 0.00113 3.14104 D275 3.13444 -0.00004 -0.00130 0.00067 -0.00063 3.13381 D276 -0.00407 0.00003 0.00074 0.00039 0.00113 -0.00294 D277 0.00805 -0.00002 -0.00031 -0.00026 -0.00056 0.00748 D278 -3.13277 0.00007 0.00213 -0.00001 0.00212 -3.13065 D279 -3.13664 -0.00009 -0.00235 0.00002 -0.00233 -3.13897 D280 0.00573 0.00001 0.00008 0.00027 0.00035 0.00607 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.108802 0.001800 NO RMS Displacement 0.023756 0.001200 NO Predicted change in Energy=-6.798070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662937 -0.004365 -0.005135 2 6 0 -0.044617 1.198899 -0.210480 3 6 0 -1.452452 1.186257 -0.235609 4 6 0 -2.171865 0.010666 -0.005629 5 6 0 -1.465912 -1.170535 0.236558 6 6 0 -0.058653 -1.196912 0.215825 7 7 0 0.595709 -2.421052 0.465828 8 6 0 0.541812 -3.568584 -0.346957 9 6 0 -0.053664 -3.746528 -1.592004 10 6 0 0.062578 -4.995216 -2.191189 11 6 0 0.760353 -6.040418 -1.570759 12 6 0 1.354950 -5.854820 -0.330103 13 6 0 1.245102 -4.610810 0.294428 14 6 0 1.715900 -4.092108 1.560422 15 6 0 1.288421 -2.749487 1.643218 16 6 0 1.510455 -1.978201 2.778091 17 6 0 2.209547 -2.561905 3.828330 18 6 0 2.666921 -3.884500 3.753537 19 6 0 2.418205 -4.657050 2.626695 20 1 0 2.754610 -5.686147 2.578320 21 1 0 3.209686 -4.309826 4.589261 22 1 0 2.399848 -1.980485 4.722780 23 1 0 1.150680 -0.960912 2.847911 24 1 0 1.895101 -6.662890 0.149319 25 1 0 0.833885 -7.001345 -2.065802 26 1 0 -0.397129 -5.159941 -3.158589 27 1 0 -0.590585 -2.946471 -2.084747 28 6 0 -2.197274 -2.349971 0.582279 29 7 0 -2.795313 -3.286507 0.884094 30 7 0 -3.582851 0.015458 -0.016662 31 6 0 -4.410061 0.435646 1.033674 32 6 0 -4.060420 0.917191 2.290970 33 6 0 -5.093224 1.257866 3.157016 34 6 0 -6.436659 1.117816 2.781254 35 6 0 -6.775859 0.629399 1.526246 36 6 0 -5.757042 0.281292 0.636927 37 6 0 -5.744943 -0.252753 -0.708758 38 6 0 -4.391099 -0.406171 -1.081283 39 6 0 -4.018466 -0.888540 -2.331747 40 6 0 -5.035227 -1.230928 -3.215875 41 6 0 -6.385297 -1.091699 -2.864285 42 6 0 -6.747366 -0.602485 -1.615969 43 1 0 -7.792149 -0.492180 -1.349648 44 1 0 -7.152993 -1.367526 -3.577324 45 1 0 -4.775798 -1.611359 -4.196871 46 1 0 -2.977738 -0.994077 -2.611096 47 1 0 -7.815576 0.518064 1.241197 48 1 0 -7.217271 1.392225 3.480690 49 1 0 -4.851781 1.637579 4.142862 50 1 0 -3.025067 1.023394 2.589338 51 6 0 -2.169817 2.377186 -0.571629 52 7 0 -2.756475 3.323698 -0.864511 53 7 0 0.617798 2.426004 -0.424412 54 6 0 1.325508 2.793247 -1.581014 55 6 0 1.564957 2.060498 -2.737399 56 6 0 2.277934 2.678823 -3.758046 57 6 0 2.732974 3.998413 -3.633276 58 6 0 2.468723 4.732581 -2.484577 59 6 0 1.752119 4.132306 -1.447579 60 6 0 1.265474 4.608621 -0.171122 61 6 0 0.554204 3.545704 0.425543 62 6 0 -0.057006 3.681067 1.668226 63 6 0 0.052089 4.908512 2.311303 64 6 0 0.757412 5.973952 1.735552 65 6 0 1.367322 5.830614 0.496672 66 1 0 1.912986 6.654539 0.051707 67 1 0 0.824433 6.917527 2.263785 68 1 0 -0.419547 5.040382 3.277986 69 1 0 -0.600916 2.865189 2.126468 70 1 0 2.803917 5.759526 -2.397206 71 1 0 3.286617 4.451664 -4.446892 72 1 0 2.481193 2.127184 -4.668373 73 1 0 1.209326 1.045453 -2.844562 74 7 0 2.075808 -0.019960 -0.028643 75 6 0 2.871297 -0.655254 -0.999096 76 6 0 2.489624 -1.353425 -2.140179 77 6 0 3.493190 -1.863648 -2.955018 78 6 0 4.847886 -1.676468 -2.648576 79 6 0 5.223121 -0.963371 -1.518321 80 6 0 4.230941 -0.443485 -0.684577 81 6 0 4.269178 0.349886 0.523420 82 6 0 2.931329 0.598397 0.899603 83 6 0 2.621783 1.316736 2.049260 84 6 0 3.675066 1.805598 2.812863 85 6 0 5.008872 1.578555 2.447091 86 6 0 5.312600 0.847954 1.306490 87 1 0 6.343515 0.662907 1.027772 88 1 0 5.807269 1.973806 3.063819 89 1 0 3.455816 2.371932 3.710447 90 1 0 1.597936 1.489373 2.349783 91 1 0 6.270411 -0.806692 -1.287245 92 1 0 5.606256 -2.087647 -3.304186 93 1 0 3.218187 -2.415428 -3.846270 94 1 0 1.448971 -1.495591 -2.396287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532120 0.0437471 0.0332300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.7949082462 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.7768160637 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.001833 0.000726 -0.002568 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161450688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3711 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-14 for 2785 2757. Error on total polarization charges = 0.09887 SCF Done: E(RB3LYP) = -2482.49740844 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189393 -0.000109579 -0.000010981 2 6 0.000147880 0.000303278 0.000009049 3 6 0.000057262 0.000129110 -0.000051136 4 6 -0.000041208 0.000073544 -0.000028490 5 6 -0.000033290 -0.000158127 0.000028535 6 6 0.000136442 -0.000112901 -0.000021635 7 7 -0.000005499 -0.000003153 0.000086632 8 6 0.000015785 0.000038051 -0.000106819 9 6 0.000011759 -0.000002628 0.000013204 10 6 0.000028060 -0.000033147 -0.000029039 11 6 0.000030017 -0.000012642 0.000000549 12 6 -0.000025423 0.000020005 0.000009173 13 6 -0.000019059 -0.000033382 -0.000026826 14 6 -0.000024373 -0.000030429 0.000060287 15 6 0.000043293 -0.000072774 -0.000052612 16 6 0.000035188 -0.000011968 -0.000016237 17 6 -0.000006887 0.000002573 0.000014761 18 6 0.000021035 -0.000030559 0.000012370 19 6 -0.000028628 0.000018708 -0.000009666 20 1 0.000006537 0.000000206 -0.000005253 21 1 -0.000003572 -0.000002881 0.000010470 22 1 -0.000005678 -0.000011983 0.000008928 23 1 -0.000032727 0.000106889 0.000033254 24 1 0.000019179 -0.000006372 0.000002289 25 1 -0.000022119 0.000010564 0.000013362 26 1 -0.000023212 0.000016816 0.000016170 27 1 -0.000008090 0.000029581 0.000007403 28 6 0.000027844 0.000077884 -0.000024882 29 7 -0.000007270 -0.000063156 0.000028073 30 7 0.000026509 -0.000005815 0.000088405 31 6 -0.000036931 -0.000003008 0.000005164 32 6 0.000025194 -0.000025110 0.000024446 33 6 0.000001869 -0.000014315 -0.000005606 34 6 0.000004626 0.000014183 -0.000003851 35 6 0.000004753 0.000014688 -0.000001238 36 6 -0.000002675 -0.000044670 0.000001857 37 6 0.000003282 0.000035640 0.000002085 38 6 -0.000010790 0.000031079 -0.000012825 39 6 0.000006862 0.000035109 -0.000041408 40 6 0.000003429 0.000015633 -0.000000271 41 6 0.000004476 -0.000002355 0.000001547 42 6 -0.000002091 -0.000015581 -0.000010165 43 1 -0.000001097 0.000012170 0.000001969 44 1 0.000001292 0.000004111 -0.000005930 45 1 -0.000002127 0.000006591 -0.000005450 46 1 0.000001938 -0.000003028 -0.000005134 47 1 -0.000000832 -0.000003169 -0.000004601 48 1 -0.000001548 -0.000002421 0.000002493 49 1 -0.000006090 -0.000003533 0.000001755 50 1 0.000005202 -0.000008076 0.000004315 51 6 0.000105778 -0.000140205 -0.000012083 52 7 0.000007863 0.000033981 0.000028790 53 7 0.000037290 -0.000243915 -0.000022263 54 6 -0.000124448 0.000038631 0.000071514 55 6 0.000014901 -0.000007397 -0.000006205 56 6 -0.000030550 0.000030552 -0.000003540 57 6 0.000017429 -0.000000902 0.000000874 58 6 0.000000556 0.000004691 0.000017091 59 6 0.000005033 -0.000001608 -0.000034906 60 6 0.000033559 0.000029545 -0.000011221 61 6 -0.000029004 0.000057945 0.000014770 62 6 -0.000054232 0.000004154 -0.000024187 63 6 0.000010582 0.000024138 0.000009240 64 6 0.000039054 0.000006353 0.000006444 65 6 -0.000013076 -0.000004773 -0.000000288 66 1 0.000009112 0.000002336 -0.000006340 67 1 -0.000023950 -0.000015544 -0.000016085 68 1 -0.000019577 -0.000009843 -0.000009195 69 1 -0.000023702 -0.000003009 -0.000041449 70 1 -0.000002696 -0.000005237 -0.000008909 71 1 -0.000003463 -0.000006293 -0.000011637 72 1 0.000000063 0.000004154 -0.000007638 73 1 -0.000029587 -0.000038194 0.000046770 74 7 0.000078405 0.000045237 0.000218566 75 6 -0.000012970 0.000003525 -0.000032395 76 6 0.000047300 0.000014983 -0.000067748 77 6 -0.000030891 -0.000031154 -0.000025443 78 6 0.000010286 -0.000024110 -0.000001631 79 6 -0.000034538 -0.000007338 -0.000014197 80 6 0.000017735 -0.000023842 -0.000034282 81 6 -0.000046369 0.000050931 0.000076023 82 6 -0.000020562 -0.000081631 -0.000040323 83 6 -0.000000140 0.000058579 -0.000050993 84 6 -0.000009340 0.000027280 0.000022248 85 6 0.000013287 0.000015300 0.000014943 86 6 0.000046386 0.000045121 0.000008619 87 1 -0.000001241 0.000003389 -0.000017967 88 1 0.000002735 -0.000029474 -0.000012585 89 1 -0.000018213 -0.000021619 -0.000014187 90 1 -0.000085156 -0.000087730 -0.000103960 91 1 0.000003167 -0.000013353 0.000011686 92 1 0.000005134 0.000023485 0.000012253 93 1 -0.000001350 0.000027887 0.000019524 94 1 -0.000019703 0.000075322 0.000043812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303278 RMS 0.000047375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284129 RMS 0.000044463 Search for a local minimum. Step number 96 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -4.87D-05 DEPred=-6.80D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-02 DXNew= 8.4090D-02 2.4384D-01 Trust test= 7.17D-01 RLast= 8.13D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 ITU= -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 ITU= 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00026 0.00404 0.00596 0.00630 0.00776 Eigenvalues --- 0.00878 0.01078 0.01206 0.01340 0.01346 Eigenvalues --- 0.01457 0.01590 0.01633 0.01720 0.01736 Eigenvalues --- 0.01750 0.01779 0.01786 0.01838 0.01864 Eigenvalues --- 0.01878 0.01897 0.01916 0.01922 0.01926 Eigenvalues --- 0.01935 0.01944 0.01958 0.01968 0.01997 Eigenvalues --- 0.02019 0.02034 0.02047 0.02058 0.02080 Eigenvalues --- 0.02102 0.02109 0.02114 0.02118 0.02123 Eigenvalues --- 0.02125 0.02127 0.02130 0.02135 0.02142 Eigenvalues --- 0.02146 0.02149 0.02153 0.02153 0.02157 Eigenvalues --- 0.02157 0.02158 0.02158 0.02160 0.02161 Eigenvalues --- 0.02162 0.02163 0.02168 0.02169 0.02173 Eigenvalues --- 0.02178 0.02183 0.02188 0.02192 0.02193 Eigenvalues --- 0.02194 0.02194 0.02197 0.02198 0.02201 Eigenvalues --- 0.02204 0.02208 0.02210 0.02211 0.02218 Eigenvalues --- 0.02219 0.02253 0.02276 0.02298 0.02346 Eigenvalues --- 0.02401 0.02438 0.02549 0.02841 0.03002 Eigenvalues --- 0.03119 0.03877 0.04923 0.05114 0.05589 Eigenvalues --- 0.06016 0.07193 0.09562 0.11929 0.13954 Eigenvalues --- 0.14871 0.15169 0.15392 0.15614 0.15723 Eigenvalues --- 0.15803 0.15913 0.15952 0.15981 0.15990 Eigenvalues --- 0.15994 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16012 Eigenvalues --- 0.16018 0.16024 0.16044 0.16051 0.16085 Eigenvalues --- 0.16925 0.17794 0.19739 0.20618 0.21035 Eigenvalues --- 0.21761 0.21893 0.21958 0.21975 0.21994 Eigenvalues --- 0.22001 0.22027 0.22058 0.22237 0.22444 Eigenvalues --- 0.22575 0.22588 0.22601 0.22645 0.22800 Eigenvalues --- 0.22903 0.23029 0.23381 0.23965 0.24165 Eigenvalues --- 0.24205 0.24325 0.24455 0.24498 0.24612 Eigenvalues --- 0.24679 0.24798 0.24885 0.24998 0.25046 Eigenvalues --- 0.25183 0.25298 0.25552 0.25783 0.26317 Eigenvalues --- 0.26510 0.26645 0.29722 0.30378 0.34088 Eigenvalues --- 0.34671 0.35067 0.35306 0.35522 0.35533 Eigenvalues --- 0.35565 0.35571 0.35572 0.35573 0.35580 Eigenvalues --- 0.35582 0.35582 0.35582 0.35583 0.35586 Eigenvalues --- 0.35588 0.35590 0.35592 0.35597 0.35603 Eigenvalues --- 0.35604 0.35607 0.35610 0.35610 0.35610 Eigenvalues --- 0.35612 0.35642 0.35692 0.35700 0.35761 Eigenvalues --- 0.35810 0.35892 0.36009 0.36149 0.36215 Eigenvalues --- 0.36484 0.36741 0.37069 0.37147 0.37568 Eigenvalues --- 0.38540 0.39427 0.39895 0.39941 0.40569 Eigenvalues --- 0.40838 0.40891 0.40988 0.41489 0.41681 Eigenvalues --- 0.42115 0.42236 0.42407 0.42515 0.42792 Eigenvalues --- 0.42804 0.42833 0.42874 0.42942 0.43050 Eigenvalues --- 0.43211 0.43389 0.43684 0.43743 0.43885 Eigenvalues --- 0.43993 0.44241 0.44410 0.44549 0.44610 Eigenvalues --- 0.44627 0.44659 0.44954 0.45169 0.45260 Eigenvalues --- 0.45480 0.45724 0.45921 0.46158 0.46220 Eigenvalues --- 0.46317 0.46340 0.46412 0.46502 0.46577 Eigenvalues --- 0.46688 0.46904 0.46984 0.46996 0.47004 Eigenvalues --- 0.47036 0.47156 0.47176 0.47352 0.47399 Eigenvalues --- 0.47432 0.47469 0.47490 0.47615 0.48278 Eigenvalues --- 0.48437 0.50216 0.53278 0.61391 1.24861 Eigenvalues --- 1.34643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.90111456D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.92057 0.08606 0.97624 -0.98288 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00580093 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66622 0.00019 -0.00027 0.00072 0.00045 2.66667 R2 2.66691 0.00017 -0.00034 0.00084 0.00050 2.66742 R3 2.67047 0.00006 -0.00012 0.00047 0.00034 2.67081 R4 2.66095 0.00015 -0.00011 0.00024 0.00012 2.66108 R5 2.66602 -0.00004 -0.00000 0.00008 0.00008 2.66609 R6 2.64052 0.00002 0.00008 -0.00014 -0.00006 2.64046 R7 2.70293 -0.00003 0.00009 -0.00008 0.00001 2.70293 R8 2.64039 0.00011 -0.00002 0.00005 0.00003 2.64042 R9 2.66647 0.00003 0.00008 0.00004 0.00012 2.66660 R10 2.66009 -0.00001 -0.00006 0.00024 0.00018 2.66027 R11 2.70269 -0.00000 0.00014 -0.00011 0.00003 2.70272 R12 2.66526 -0.00000 0.00030 -0.00003 0.00028 2.66553 R13 2.65932 -0.00007 -0.00011 0.00012 0.00001 2.65933 R14 2.65503 -0.00001 0.00011 0.00014 0.00025 2.65528 R15 2.62964 -0.00000 0.00002 0.00011 0.00013 2.62977 R16 2.66728 0.00005 -0.00006 0.00017 0.00011 2.66739 R17 2.62649 0.00002 -0.00001 0.00004 0.00003 2.62651 R18 2.04507 0.00002 -0.00000 0.00008 0.00007 2.04515 R19 2.64850 0.00000 0.00004 -0.00003 0.00001 2.64851 R20 2.04783 -0.00000 0.00000 0.00001 0.00002 2.04785 R21 2.62340 -0.00000 0.00001 -0.00002 -0.00001 2.62339 R22 2.04742 -0.00000 -0.00000 0.00002 0.00001 2.04743 R23 2.63863 -0.00001 -0.00000 -0.00000 -0.00000 2.63863 R24 2.04805 -0.00000 0.00000 0.00002 0.00002 2.04808 R25 2.73420 -0.00003 -0.00008 -0.00006 -0.00014 2.73406 R26 2.66728 -0.00000 -0.00001 -0.00001 -0.00002 2.66725 R27 2.63840 0.00001 0.00001 0.00005 0.00006 2.63846 R28 2.62673 0.00002 -0.00006 0.00003 -0.00003 2.62670 R29 2.62695 -0.00000 -0.00004 -0.00002 -0.00006 2.62690 R30 2.04334 0.00009 -0.00007 0.00008 0.00000 2.04335 R31 2.64834 0.00002 0.00007 -0.00001 0.00006 2.64840 R32 2.04781 -0.00001 0.00000 -0.00000 -0.00000 2.04781 R33 2.62425 -0.00002 -0.00008 -0.00001 -0.00009 2.62416 R34 2.04748 -0.00000 0.00001 0.00001 0.00002 2.04750 R35 2.04802 -0.00001 0.00001 0.00001 0.00002 2.04804 R36 2.17593 0.00004 -0.00002 0.00016 0.00014 2.17607 R37 2.64834 -0.00002 0.00004 -0.00009 -0.00005 2.64829 R38 2.64862 -0.00005 0.00001 -0.00018 -0.00017 2.64845 R39 2.62864 -0.00004 -0.00001 -0.00000 -0.00001 2.62863 R40 2.66953 0.00000 0.00004 0.00003 0.00007 2.66960 R41 2.62718 -0.00000 0.00001 0.00001 0.00002 2.62720 R42 2.04602 -0.00001 -0.00002 0.00001 -0.00001 2.04601 R43 2.64941 -0.00000 -0.00002 0.00003 0.00002 2.64943 R44 2.04786 -0.00000 -0.00000 0.00002 0.00002 2.04788 R45 2.62438 -0.00001 0.00000 0.00002 0.00002 2.62440 R46 2.04743 -0.00000 0.00000 0.00001 0.00001 2.04744 R47 2.63890 0.00001 -0.00001 0.00005 0.00004 2.63893 R48 2.04812 -0.00000 0.00000 0.00002 0.00002 2.04814 R49 2.73601 -0.00004 -0.00004 -0.00001 -0.00005 2.73595 R50 2.66927 -0.00000 0.00007 0.00002 0.00009 2.66936 R51 2.63899 -0.00001 -0.00001 0.00002 0.00001 2.63900 R52 2.62882 -0.00006 -0.00000 -0.00005 -0.00005 2.62877 R53 2.62714 -0.00000 0.00001 0.00002 0.00003 2.62716 R54 2.04605 -0.00000 -0.00002 0.00003 0.00002 2.04607 R55 2.64945 0.00000 -0.00003 0.00004 0.00001 2.64946 R56 2.04788 -0.00001 0.00000 0.00002 0.00002 2.04790 R57 2.62442 -0.00001 0.00000 0.00001 0.00001 2.62443 R58 2.04742 -0.00000 0.00000 0.00001 0.00002 2.04744 R59 2.04812 -0.00000 -0.00000 0.00002 0.00002 2.04814 R60 2.17592 0.00004 -0.00001 0.00016 0.00015 2.17608 R61 2.65468 0.00017 -0.00000 0.00053 0.00053 2.65521 R62 2.65921 0.00011 -0.00023 0.00056 0.00033 2.65954 R63 2.62630 0.00007 -0.00011 0.00009 -0.00002 2.62628 R64 2.66772 0.00002 -0.00004 0.00007 0.00003 2.66774 R65 2.62691 0.00001 0.00003 0.00001 0.00004 2.62696 R66 2.04254 0.00003 -0.00011 -0.00009 -0.00021 2.04233 R67 2.64828 -0.00003 0.00006 -0.00013 -0.00006 2.64821 R68 2.04782 -0.00001 0.00000 0.00001 0.00001 2.04783 R69 2.62416 -0.00002 0.00003 -0.00008 -0.00005 2.62411 R70 2.04748 -0.00001 0.00000 0.00000 0.00001 2.04749 R71 2.63833 0.00001 0.00001 0.00003 0.00005 2.63837 R72 2.04807 -0.00001 0.00000 0.00002 0.00002 2.04809 R73 2.73393 -0.00001 0.00015 -0.00022 -0.00007 2.73386 R74 2.66693 0.00001 -0.00009 -0.00002 -0.00011 2.66682 R75 2.63858 -0.00000 -0.00002 0.00002 0.00001 2.63859 R76 2.62948 0.00003 -0.00005 0.00013 0.00007 2.62955 R77 2.62670 0.00001 0.00000 0.00002 0.00002 2.62672 R78 2.04534 0.00001 0.00008 -0.00004 0.00004 2.04539 R79 2.64841 -0.00003 0.00005 -0.00005 -0.00000 2.64840 R80 2.04781 -0.00000 -0.00000 0.00001 0.00001 2.04782 R81 2.62349 -0.00002 0.00005 -0.00008 -0.00002 2.62347 R82 2.04742 -0.00001 -0.00000 0.00001 0.00001 2.04743 R83 2.04806 -0.00000 -0.00001 0.00003 0.00002 2.04808 R84 2.65786 -0.00005 -0.00037 0.00035 -0.00002 2.65784 R85 2.65634 0.00019 -0.00008 0.00068 0.00060 2.65694 R86 2.62882 -0.00005 0.00000 -0.00004 -0.00004 2.62878 R87 2.66739 -0.00000 0.00003 -0.00010 -0.00007 2.66732 R88 2.62627 0.00002 -0.00003 0.00006 0.00004 2.62630 R89 2.04297 -0.00002 0.00001 -0.00007 -0.00007 2.04290 R90 2.64841 -0.00002 0.00010 -0.00015 -0.00005 2.64836 R91 2.04791 0.00000 -0.00000 0.00001 0.00001 2.04792 R92 2.62310 -0.00001 0.00004 -0.00004 -0.00000 2.62310 R93 2.04756 -0.00001 0.00001 0.00000 0.00001 2.04757 R94 2.63874 0.00002 0.00003 -0.00003 0.00000 2.63875 R95 2.04820 -0.00001 0.00000 0.00001 0.00002 2.04822 R96 2.73205 -0.00004 0.00007 -0.00023 -0.00015 2.73189 R97 2.66787 0.00005 0.00004 0.00013 0.00017 2.66804 R98 2.63886 -0.00000 -0.00002 0.00004 0.00002 2.63888 R99 2.62770 0.00013 0.00004 0.00022 0.00026 2.62796 R100 2.62630 -0.00001 -0.00008 0.00006 -0.00001 2.62628 R101 2.04264 -0.00007 0.00009 -0.00013 -0.00004 2.04260 R102 2.64857 -0.00007 0.00006 -0.00015 -0.00010 2.64847 R103 2.04795 -0.00000 0.00000 0.00001 0.00001 2.04796 R104 2.62325 -0.00005 0.00002 -0.00010 -0.00008 2.62317 R105 2.04755 -0.00001 0.00001 0.00000 0.00001 2.04756 R106 2.04816 -0.00000 0.00001 0.00002 0.00003 2.04819 A1 2.07948 0.00000 -0.00002 0.00021 0.00019 2.07968 A2 2.10410 -0.00014 0.00003 -0.00081 -0.00077 2.10333 A3 2.09958 0.00013 -0.00002 0.00060 0.00058 2.10016 A4 2.09016 -0.00003 0.00008 -0.00016 -0.00008 2.09008 A5 2.12750 -0.00026 -0.00015 -0.00068 -0.00083 2.12668 A6 2.06524 0.00028 0.00009 0.00079 0.00088 2.06612 A7 2.11691 -0.00005 -0.00002 -0.00023 -0.00025 2.11666 A8 2.09227 0.00021 -0.00017 0.00086 0.00069 2.09296 A9 2.07254 -0.00017 0.00016 -0.00067 -0.00051 2.07204 A10 2.07104 0.00010 -0.00009 0.00063 0.00054 2.07158 A11 2.10679 -0.00011 -0.00010 -0.00039 -0.00050 2.10629 A12 2.10535 0.00000 0.00019 -0.00023 -0.00004 2.10531 A13 2.11577 -0.00003 -0.00007 -0.00006 -0.00013 2.11564 A14 2.07224 0.00002 0.00031 -0.00042 -0.00011 2.07212 A15 2.09362 0.00001 -0.00029 0.00057 0.00027 2.09390 A16 2.09166 0.00000 0.00013 -0.00038 -0.00025 2.09141 A17 2.12228 0.00000 -0.00023 0.00012 -0.00011 2.12217 A18 2.06858 -0.00000 0.00013 0.00020 0.00034 2.06892 A19 2.19890 0.00020 -0.00007 0.00063 0.00056 2.19946 A20 2.18976 -0.00018 -0.00019 -0.00048 -0.00067 2.18909 A21 1.88838 -0.00001 0.00002 -0.00030 -0.00028 1.88810 A22 2.26195 -0.00001 0.00008 -0.00006 0.00003 2.26198 A23 1.89715 0.00001 -0.00001 0.00017 0.00016 1.89730 A24 2.12395 -0.00001 -0.00006 -0.00013 -0.00019 2.12375 A25 2.05422 -0.00001 -0.00000 0.00006 0.00006 2.05429 A26 2.12369 -0.00001 -0.00000 -0.00015 -0.00016 2.12353 A27 2.10527 0.00002 0.00000 0.00009 0.00009 2.10537 A28 2.11858 0.00001 0.00004 0.00000 0.00004 2.11862 A29 2.07824 -0.00001 -0.00008 0.00003 -0.00005 2.07819 A30 2.08637 -0.00000 0.00005 -0.00004 0.00001 2.08638 A31 2.10500 0.00000 -0.00003 -0.00001 -0.00003 2.10497 A32 2.08627 0.00000 0.00001 0.00004 0.00005 2.08632 A33 2.09191 -0.00000 0.00002 -0.00003 -0.00001 2.09190 A34 2.07732 0.00000 -0.00006 0.00005 -0.00000 2.07731 A35 2.10496 -0.00000 0.00012 -0.00013 -0.00001 2.10495 A36 2.10091 0.00000 -0.00006 0.00007 0.00001 2.10092 A37 2.08727 0.00000 0.00011 0.00002 0.00013 2.08740 A38 1.87027 -0.00001 0.00004 -0.00006 -0.00002 1.87026 A39 2.32562 0.00001 -0.00016 0.00004 -0.00011 2.32550 A40 1.86899 -0.00002 0.00002 -0.00004 -0.00003 1.86896 A41 2.32794 0.00005 -0.00025 0.00035 0.00011 2.32805 A42 2.08569 -0.00003 0.00024 -0.00032 -0.00008 2.08562 A43 1.89920 0.00003 -0.00007 0.00023 0.00016 1.89935 A44 2.25653 -0.00008 0.00030 -0.00048 -0.00018 2.25636 A45 2.12625 0.00005 -0.00022 0.00029 0.00007 2.12632 A46 2.05349 -0.00004 0.00003 -0.00002 0.00001 2.05350 A47 2.11953 0.00001 0.00044 -0.00062 -0.00018 2.11935 A48 2.11015 0.00003 -0.00047 0.00065 0.00018 2.11033 A49 2.11774 0.00001 0.00016 -0.00019 -0.00003 2.11771 A50 2.07901 0.00000 -0.00017 0.00026 0.00009 2.07910 A51 2.08643 -0.00001 0.00001 -0.00007 -0.00006 2.08637 A52 2.10583 0.00002 -0.00016 0.00017 0.00001 2.10584 A53 2.08609 -0.00001 0.00011 -0.00007 0.00003 2.08612 A54 2.09120 -0.00001 0.00005 -0.00009 -0.00004 2.09115 A55 2.07680 -0.00000 -0.00005 0.00009 0.00004 2.07684 A56 2.10165 0.00001 -0.00000 0.00008 0.00008 2.10173 A57 2.10468 -0.00001 0.00006 -0.00018 -0.00012 2.10456 A58 2.19616 -0.00000 -0.00034 -0.00000 -0.00033 2.19583 A59 2.19144 0.00003 0.00037 0.00000 0.00037 2.19182 A60 1.89557 -0.00002 -0.00003 -0.00000 -0.00004 1.89553 A61 2.25602 -0.00000 0.00007 -0.00006 0.00001 2.25603 A62 1.89607 0.00002 0.00003 0.00003 0.00006 1.89613 A63 2.13099 -0.00002 -0.00010 0.00004 -0.00006 2.13093 A64 2.05010 0.00002 0.00009 -0.00003 0.00005 2.05015 A65 2.12164 -0.00001 -0.00009 0.00005 -0.00004 2.12160 A66 2.11145 -0.00000 0.00000 -0.00002 -0.00002 2.11143 A67 2.11814 0.00000 -0.00002 0.00003 0.00000 2.11814 A68 2.07951 -0.00001 0.00001 -0.00005 -0.00004 2.07947 A69 2.08554 0.00000 0.00001 0.00002 0.00003 2.08557 A70 2.10758 -0.00001 -0.00002 -0.00001 -0.00003 2.10756 A71 2.08526 0.00001 0.00001 0.00003 0.00004 2.08530 A72 2.09034 0.00000 0.00001 -0.00002 -0.00001 2.09033 A73 2.07714 -0.00000 0.00001 0.00001 0.00001 2.07716 A74 2.10379 0.00000 -0.00003 -0.00000 -0.00003 2.10376 A75 2.10226 0.00000 0.00002 -0.00000 0.00002 2.10227 A76 2.08239 0.00001 0.00005 -0.00003 0.00002 2.08240 A77 1.86855 -0.00001 -0.00002 -0.00004 -0.00005 1.86850 A78 2.33223 0.00000 -0.00002 0.00007 0.00004 2.33227 A79 1.86836 -0.00001 0.00001 -0.00005 -0.00004 1.86833 A80 2.33253 -0.00000 -0.00008 0.00009 0.00001 2.33255 A81 2.08228 0.00001 0.00007 -0.00004 0.00003 2.08230 A82 1.89622 0.00003 0.00000 0.00006 0.00007 1.89629 A83 2.25573 -0.00002 0.00016 -0.00017 -0.00001 2.25572 A84 2.13113 -0.00000 -0.00016 0.00011 -0.00005 2.13108 A85 2.05009 0.00000 0.00012 -0.00009 0.00003 2.05012 A86 2.12139 -0.00000 -0.00006 0.00012 0.00006 2.12145 A87 2.11170 0.00000 -0.00006 -0.00003 -0.00008 2.11162 A88 2.11802 0.00000 -0.00001 0.00004 0.00003 2.11805 A89 2.07953 -0.00001 0.00001 -0.00004 -0.00003 2.07950 A90 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08563 A91 2.10765 -0.00001 -0.00004 0.00000 -0.00003 2.10762 A92 2.08517 0.00001 0.00003 0.00002 0.00005 2.08522 A93 2.09036 0.00000 0.00001 -0.00003 -0.00002 2.09035 A94 2.07717 -0.00001 0.00002 -0.00002 0.00001 2.07717 A95 2.10231 0.00000 0.00000 0.00001 0.00001 2.10232 A96 2.10371 0.00000 -0.00003 0.00001 -0.00001 2.10369 A97 2.20034 -0.00003 -0.00008 0.00047 0.00039 2.20073 A98 2.18865 0.00009 -0.00019 -0.00011 -0.00030 2.18835 A99 1.88814 -0.00005 0.00009 -0.00042 -0.00033 1.88781 A100 2.25754 0.00004 -0.00003 0.00012 0.00009 2.25764 A101 1.89905 -0.00002 -0.00000 0.00004 0.00003 1.89908 A102 2.12550 -0.00002 0.00004 -0.00017 -0.00014 2.12537 A103 2.05417 -0.00001 -0.00002 0.00009 0.00007 2.05424 A104 2.11875 0.00007 -0.00001 0.00011 0.00010 2.11885 A105 2.11026 -0.00005 0.00003 -0.00020 -0.00017 2.11010 A106 2.11765 0.00002 0.00001 0.00002 0.00003 2.11769 A107 2.07894 -0.00001 -0.00005 -0.00003 -0.00008 2.07886 A108 2.08658 -0.00001 0.00004 0.00000 0.00005 2.08663 A109 2.10562 0.00000 -0.00001 -0.00006 -0.00007 2.10554 A110 2.08629 -0.00001 -0.00001 0.00002 0.00001 2.08631 A111 2.09122 0.00000 0.00002 0.00004 0.00006 2.09127 A112 2.07690 0.00001 -0.00006 0.00010 0.00004 2.07695 A113 2.10458 -0.00000 0.00006 -0.00004 0.00002 2.10460 A114 2.10165 -0.00001 -0.00000 -0.00006 -0.00006 2.10159 A115 2.08602 0.00000 0.00005 0.00000 0.00005 2.08607 A116 1.86925 0.00004 -0.00011 0.00020 0.00009 1.86933 A117 2.32737 -0.00004 0.00007 -0.00019 -0.00012 2.32725 A118 1.86982 0.00002 0.00005 -0.00003 0.00002 1.86984 A119 2.32620 -0.00004 0.00004 -0.00024 -0.00020 2.32600 A120 2.08714 0.00002 -0.00009 0.00027 0.00018 2.08732 A121 1.89774 0.00002 -0.00003 0.00022 0.00019 1.89793 A122 2.26098 0.00003 -0.00018 0.00015 -0.00003 2.26095 A123 2.12432 -0.00005 0.00021 -0.00038 -0.00017 2.12415 A124 2.05399 0.00002 -0.00012 0.00017 0.00005 2.05404 A125 2.12412 0.00002 -0.00002 0.00007 0.00005 2.12417 A126 2.10507 -0.00003 0.00014 -0.00024 -0.00010 2.10497 A127 2.11854 0.00001 -0.00002 0.00005 0.00003 2.11857 A128 2.07831 -0.00001 0.00000 -0.00003 -0.00003 2.07828 A129 2.08633 -0.00000 0.00001 -0.00001 -0.00000 2.08633 A130 2.10506 -0.00001 0.00005 -0.00010 -0.00005 2.10501 A131 2.08624 0.00000 -0.00006 0.00008 0.00002 2.08626 A132 2.09188 0.00000 0.00001 0.00002 0.00003 2.09191 A133 2.07728 0.00001 -0.00004 -0.00001 -0.00004 2.07724 A134 2.10099 0.00000 -0.00006 0.00007 0.00001 2.10100 A135 2.10491 -0.00001 0.00010 -0.00006 0.00003 2.10494 A136 2.19191 -0.00007 -0.00041 0.00014 -0.00028 2.19163 A137 2.20515 0.00013 0.00015 0.00038 0.00053 2.20568 A138 1.88610 -0.00006 0.00026 -0.00051 -0.00025 1.88586 A139 2.26204 -0.00006 -0.00026 0.00015 -0.00011 2.26192 A140 1.90000 0.00007 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0.00538 D250 -3.11511 0.00003 0.00042 0.00010 0.00051 -3.11460 D251 3.14100 0.00000 0.00043 -0.00020 0.00024 3.14124 D252 0.02088 0.00002 0.00065 -0.00026 0.00039 0.02126 D253 -0.00412 0.00004 0.00054 0.00064 0.00118 -0.00294 D254 3.12505 0.00001 0.00060 -0.00049 0.00011 3.12516 D255 3.11796 0.00003 0.00034 0.00070 0.00104 3.11900 D256 -0.03605 -0.00000 0.00040 -0.00043 -0.00003 -0.03608 D257 0.00603 -0.00006 -0.00044 -0.00106 -0.00150 0.00453 D258 3.11545 -0.00007 -0.00031 -0.00158 -0.00189 3.11356 D259 -3.12513 -0.00003 -0.00050 -0.00010 -0.00060 -3.12573 D260 -0.01571 -0.00004 -0.00036 -0.00063 -0.00099 -0.01670 D261 -3.12513 0.00005 0.00000 0.00164 0.00164 -3.12348 D262 0.01302 0.00003 0.00027 0.00080 0.00108 0.01409 D263 0.00280 0.00002 0.00007 0.00040 0.00046 0.00326 D264 3.14094 -0.00000 0.00034 -0.00044 -0.00010 3.14084 D265 3.11964 0.00002 0.00061 -0.00030 0.00030 3.11995 D266 -0.01611 0.00006 0.00045 0.00099 0.00145 -0.01467 D267 0.01759 0.00004 0.00044 0.00036 0.00080 0.01839 D268 -3.11817 0.00008 0.00029 0.00165 0.00194 -3.11623 D269 -0.00709 -0.00001 -0.00025 0.00013 -0.00012 -0.00721 D270 3.13686 0.00002 -0.00043 0.00091 0.00048 3.13735 D271 3.12872 -0.00005 -0.00010 -0.00115 -0.00124 3.12748 D272 -0.01050 -0.00003 -0.00028 -0.00037 -0.00065 -0.01115 D273 -0.00541 -0.00002 -0.00003 -0.00036 -0.00039 -0.00580 D274 3.14104 0.00002 -0.00016 0.00064 0.00048 3.14152 D275 3.13381 -0.00004 0.00015 -0.00114 -0.00099 3.13282 D276 -0.00294 -0.00000 0.00002 -0.00014 -0.00012 -0.00305 D277 0.00748 0.00001 0.00012 0.00009 0.00021 0.00769 D278 -3.13065 0.00003 -0.00015 0.00093 0.00078 -3.12988 D279 -3.13897 -0.00003 0.00025 -0.00092 -0.00067 -3.13964 D280 0.00607 -0.00000 -0.00002 -0.00008 -0.00010 0.00598 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.024616 0.001800 NO RMS Displacement 0.005800 0.001200 NO Predicted change in Energy=-4.323480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663354 -0.005924 -0.005199 2 6 0 -0.042120 1.199370 -0.207402 3 6 0 -1.450053 1.189350 -0.231929 4 6 0 -2.171178 0.014267 -0.004928 5 6 0 -1.467604 -1.168958 0.234381 6 6 0 -0.060298 -1.197908 0.213737 7 7 0 0.592277 -2.423423 0.462495 8 6 0 0.535242 -3.571170 -0.349781 9 6 0 -0.059010 -3.747533 -1.595715 10 6 0 0.053612 -4.996877 -2.194254 11 6 0 0.746713 -6.044378 -1.572447 12 6 0 1.340309 -5.860394 -0.331079 13 6 0 1.234055 -4.615747 0.292799 14 6 0 1.705191 -4.098325 1.559107 15 6 0 1.282350 -2.754190 1.640941 16 6 0 1.506544 -1.982954 2.775403 17 6 0 2.202482 -2.568618 3.826606 18 6 0 2.654769 -3.893065 3.753080 19 6 0 2.404427 -4.665230 2.626394 20 1 0 2.737146 -5.695583 2.579010 21 1 0 3.195151 -4.319987 4.589548 22 1 0 2.394533 -1.987322 4.720762 23 1 0 1.151552 -0.963876 2.843605 24 1 0 1.876806 -6.670250 0.149459 25 1 0 0.817807 -7.005663 -2.067166 26 1 0 -0.404810 -5.160108 -3.162527 27 1 0 -0.591868 -2.945494 -2.089730 28 6 0 -2.201561 -2.347905 0.576310 29 7 0 -2.800991 -3.284918 0.874154 30 7 0 -3.582212 0.021773 -0.016466 31 6 0 -4.408638 0.438553 1.035808 32 6 0 -4.058124 0.913991 2.295175 33 6 0 -5.090263 1.253034 3.162669 34 6 0 -6.433978 1.117630 2.786176 35 6 0 -6.774108 0.635408 1.529014 36 6 0 -5.755957 0.288818 0.638312 37 6 0 -5.744839 -0.238538 -0.709987 38 6 0 -4.391221 -0.393206 -1.083004 39 6 0 -4.019503 -0.871393 -2.335313 40 6 0 -5.036891 -1.207665 -3.221088 41 6 0 -6.386720 -1.066870 -2.869176 42 6 0 -6.747895 -0.582240 -1.618807 43 1 0 -7.792485 -0.470852 -1.352141 44 1 0 -7.154936 -1.337964 -3.583483 45 1 0 -4.778119 -1.584650 -4.203597 46 1 0 -2.978983 -0.978578 -2.614848 47 1 0 -7.814054 0.527801 1.243326 48 1 0 -7.214080 1.390774 3.486687 49 1 0 -4.848030 1.627928 4.150176 50 1 0 -3.022576 1.016842 2.594018 51 6 0 -2.166236 2.381636 -0.565673 52 7 0 -2.751263 3.329590 -0.857476 53 7 0 0.623573 2.424988 -0.419940 54 6 0 1.328366 2.794148 -1.578053 55 6 0 1.563250 2.064020 -2.737014 56 6 0 2.274386 2.683714 -3.758147 57 6 0 2.731748 4.002289 -3.631533 58 6 0 2.471526 4.734133 -2.480467 59 6 0 1.757052 4.132381 -1.442823 60 6 0 1.274982 4.606430 -0.163835 61 6 0 0.564319 3.543106 0.432693 62 6 0 -0.042084 3.676442 1.677991 63 6 0 0.070876 4.902303 2.323445 64 6 0 0.775519 5.968159 1.747633 65 6 0 1.380904 5.826786 0.506324 66 1 0 1.926235 6.650923 0.061321 67 1 0 0.845941 6.910335 2.277928 68 1 0 -0.396939 5.032478 3.292219 69 1 0 -0.585562 2.860319 2.136363 70 1 0 2.808504 5.760368 -2.391503 71 1 0 3.283993 4.456574 -4.445526 72 1 0 2.474179 2.133914 -4.670357 73 1 0 1.205275 1.050117 -2.846060 74 7 0 2.076361 -0.023195 -0.030243 75 6 0 2.869717 -0.655964 -1.004072 76 6 0 2.485482 -1.348943 -2.147433 77 6 0 3.487076 -1.857836 -2.965555 78 6 0 4.842467 -1.674180 -2.660170 79 6 0 5.220338 -0.965756 -1.527858 80 6 0 4.230113 -0.447240 -0.690940 81 6 0 4.271359 0.342137 0.519475 82 6 0 2.934403 0.590177 0.899466 83 6 0 2.628394 1.303176 2.053551 84 6 0 3.683834 1.787769 2.816882 85 6 0 5.016572 1.561745 2.446809 86 6 0 5.316984 0.836050 1.302255 87 1 0 6.347157 0.651197 1.020619 88 1 0 5.816736 1.953190 3.063684 89 1 0 3.467194 2.349460 3.718017 90 1 0 1.605607 1.474259 2.358472 91 1 0 6.268240 -0.811607 -1.297810 92 1 0 5.599307 -2.083830 -3.318509 93 1 0 3.209959 -2.405179 -3.858892 94 1 0 1.444288 -1.487335 -2.403262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531825 0.0437341 0.0332370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.8060189595 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.7879148618 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000877 -0.000203 0.000959 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161274672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 5518. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3988 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5518. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-14 for 5977 5941. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49741832 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095909 -0.000038919 -0.000041421 2 6 -0.000013552 0.000024270 0.000062709 3 6 -0.000025119 0.000066961 -0.000014841 4 6 0.000009535 0.000025876 -0.000006214 5 6 -0.000080462 -0.000088880 0.000020278 6 6 0.000022453 -0.000003938 0.000011198 7 7 0.000006410 -0.000001729 0.000063749 8 6 -0.000000161 0.000028623 0.000016463 9 6 -0.000020782 0.000061682 0.000004016 10 6 0.000008375 -0.000008002 -0.000008804 11 6 0.000016239 -0.000003006 0.000008019 12 6 -0.000005035 0.000011946 0.000009654 13 6 0.000007992 -0.000012602 -0.000013395 14 6 -0.000009191 0.000001727 0.000015301 15 6 0.000009282 -0.000012674 -0.000017886 16 6 0.000023562 -0.000003578 0.000017064 17 6 -0.000016068 -0.000026352 -0.000012014 18 6 0.000008141 0.000009655 -0.000007700 19 6 -0.000004685 -0.000015385 0.000009643 20 1 0.000006984 0.000007503 0.000009420 21 1 0.000001709 0.000004181 0.000013734 22 1 -0.000001262 -0.000005789 0.000011059 23 1 -0.000012565 0.000044137 -0.000055372 24 1 0.000011677 0.000006582 0.000009815 25 1 -0.000006042 0.000013020 0.000007826 26 1 -0.000010102 0.000009331 0.000002200 27 1 0.000010328 -0.000000732 -0.000013447 28 6 0.000052307 -0.000094861 -0.000031308 29 7 -0.000077154 0.000115499 0.000048827 30 7 0.000046407 -0.000017533 -0.000018038 31 6 0.000011665 0.000020281 -0.000005840 32 6 0.000013865 -0.000029757 0.000013295 33 6 0.000000002 -0.000001720 -0.000000933 34 6 -0.000000669 -0.000003325 -0.000002362 35 6 -0.000000991 0.000008647 -0.000003280 36 6 -0.000017644 0.000032044 0.000014700 37 6 -0.000015355 -0.000023161 -0.000014039 38 6 0.000014102 -0.000012009 0.000019648 39 6 0.000004580 0.000023257 -0.000003050 40 6 0.000002507 0.000003239 0.000000396 41 6 0.000000296 0.000004680 -0.000001696 42 6 -0.000001196 -0.000004343 -0.000001643 43 1 -0.000007801 0.000005786 -0.000000005 44 1 -0.000005325 0.000008430 -0.000006965 45 1 0.000000567 0.000008320 -0.000010781 46 1 0.000002143 0.000003566 -0.000001073 47 1 -0.000009256 -0.000004033 -0.000004564 48 1 -0.000007498 -0.000005091 0.000003839 49 1 -0.000001276 -0.000005630 0.000007859 50 1 0.000001513 -0.000001086 -0.000002383 51 6 0.000048377 0.000090705 0.000038002 52 7 -0.000074922 -0.000123374 -0.000051046 53 7 0.000057703 0.000033141 -0.000040196 54 6 0.000007068 -0.000005107 0.000003734 55 6 0.000011095 0.000043631 0.000004873 56 6 -0.000007410 0.000009905 -0.000001891 57 6 0.000009862 0.000001764 0.000009597 58 6 -0.000015118 0.000006239 -0.000024769 59 6 -0.000011695 -0.000026644 -0.000029450 60 6 -0.000003286 0.000034114 0.000018016 61 6 -0.000012597 -0.000047559 -0.000008196 62 6 -0.000000623 -0.000025498 -0.000010708 63 6 0.000007033 0.000007319 0.000007152 64 6 0.000014727 0.000003601 -0.000005564 65 6 -0.000006391 -0.000009281 -0.000008536 66 1 0.000011094 -0.000004024 -0.000008923 67 1 -0.000011708 -0.000013695 -0.000007708 68 1 -0.000015060 -0.000007507 -0.000003738 69 1 -0.000021651 0.000025943 -0.000007869 70 1 0.000006843 -0.000007764 -0.000003369 71 1 0.000003719 -0.000002329 -0.000011922 72 1 -0.000000310 0.000008506 -0.000007616 73 1 -0.000024494 -0.000074374 0.000020256 74 7 -0.000007271 -0.000022022 0.000025437 75 6 0.000015708 -0.000002031 0.000016771 76 6 0.000073074 0.000015217 -0.000028184 77 6 -0.000004622 0.000000002 -0.000013636 78 6 0.000000002 -0.000005739 0.000003908 79 6 -0.000049596 -0.000009621 0.000016746 80 6 0.000003047 0.000014809 -0.000008739 81 6 0.000000452 -0.000007933 0.000012322 82 6 -0.000004668 -0.000047538 -0.000009303 83 6 0.000068495 0.000036279 0.000021248 84 6 -0.000015417 0.000003683 0.000014222 85 6 -0.000000412 0.000001800 0.000008162 86 6 0.000032680 0.000017213 -0.000013607 87 1 0.000016221 -0.000004994 0.000001919 88 1 0.000005109 -0.000012002 0.000001473 89 1 -0.000000963 -0.000015049 -0.000002866 90 1 -0.000005983 -0.000013640 0.000006939 91 1 0.000016036 0.000003679 -0.000001500 92 1 0.000008245 0.000007230 -0.000001105 93 1 0.000000906 0.000012747 0.000004410 94 1 0.000029157 -0.000014913 -0.000026404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123374 RMS 0.000025972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179380 RMS 0.000026413 Search for a local minimum. Step number 97 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -9.88D-06 DEPred=-4.32D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.4142D-01 4.9610D-02 Trust test= 2.28D+00 RLast= 1.65D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 ITU= -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 ITU= 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00060 0.00314 0.00445 0.00601 0.00684 Eigenvalues --- 0.00778 0.00882 0.01198 0.01246 0.01416 Eigenvalues --- 0.01521 0.01573 0.01637 0.01640 0.01721 Eigenvalues --- 0.01742 0.01768 0.01786 0.01826 0.01859 Eigenvalues --- 0.01875 0.01897 0.01911 0.01925 0.01928 Eigenvalues --- 0.01929 0.01941 0.01947 0.01962 0.01989 Eigenvalues --- 0.02005 0.02017 0.02036 0.02055 0.02068 Eigenvalues --- 0.02095 0.02099 0.02105 0.02116 0.02119 Eigenvalues --- 0.02126 0.02126 0.02129 0.02135 0.02140 Eigenvalues --- 0.02143 0.02144 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02166 0.02167 0.02171 Eigenvalues --- 0.02173 0.02175 0.02186 0.02189 0.02193 Eigenvalues --- 0.02193 0.02194 0.02197 0.02198 0.02200 Eigenvalues --- 0.02202 0.02207 0.02209 0.02211 0.02218 Eigenvalues --- 0.02224 0.02245 0.02256 0.02275 0.02299 Eigenvalues --- 0.02348 0.02430 0.02527 0.02754 0.02821 Eigenvalues --- 0.03129 0.03727 0.05044 0.05115 0.05670 Eigenvalues --- 0.06150 0.07209 0.10080 0.12636 0.13534 Eigenvalues --- 0.14205 0.15330 0.15395 0.15537 0.15658 Eigenvalues --- 0.15810 0.15907 0.15930 0.15983 0.15984 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16021 0.16030 0.16060 0.16090 Eigenvalues --- 0.16557 0.18059 0.19694 0.20765 0.21420 Eigenvalues --- 0.21738 0.21862 0.21950 0.21977 0.21988 Eigenvalues --- 0.22000 0.22035 0.22193 0.22343 0.22453 Eigenvalues --- 0.22553 0.22581 0.22608 0.22644 0.22803 Eigenvalues --- 0.22894 0.22981 0.23184 0.23938 0.24106 Eigenvalues --- 0.24215 0.24353 0.24478 0.24509 0.24628 Eigenvalues --- 0.24794 0.24864 0.24930 0.24971 0.25051 Eigenvalues --- 0.25145 0.25226 0.25455 0.25826 0.26087 Eigenvalues --- 0.26562 0.26922 0.29395 0.30728 0.34510 Eigenvalues --- 0.34563 0.35184 0.35387 0.35462 0.35534 Eigenvalues --- 0.35565 0.35570 0.35572 0.35573 0.35580 Eigenvalues --- 0.35581 0.35582 0.35583 0.35583 0.35586 Eigenvalues --- 0.35587 0.35590 0.35592 0.35601 0.35604 Eigenvalues --- 0.35604 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35610 0.35636 0.35696 0.35730 0.35768 Eigenvalues --- 0.35837 0.35843 0.36013 0.36116 0.36246 Eigenvalues --- 0.36490 0.36747 0.36938 0.37307 0.37889 Eigenvalues --- 0.38398 0.39183 0.39619 0.40054 0.40428 Eigenvalues --- 0.40865 0.40886 0.41026 0.41566 0.41828 Eigenvalues --- 0.41991 0.42228 0.42342 0.42593 0.42772 Eigenvalues --- 0.42824 0.42846 0.42902 0.42944 0.43090 Eigenvalues --- 0.43211 0.43302 0.43616 0.43766 0.43847 Eigenvalues --- 0.44106 0.44290 0.44368 0.44529 0.44625 Eigenvalues --- 0.44634 0.44660 0.44993 0.45038 0.45184 Eigenvalues --- 0.45445 0.45845 0.45927 0.46147 0.46239 Eigenvalues --- 0.46283 0.46306 0.46454 0.46460 0.46577 Eigenvalues --- 0.46728 0.46898 0.46977 0.46999 0.47002 Eigenvalues --- 0.47067 0.47116 0.47215 0.47372 0.47404 Eigenvalues --- 0.47416 0.47464 0.47544 0.47567 0.48245 Eigenvalues --- 0.48330 0.51000 0.53164 0.60482 1.26201 Eigenvalues --- 1.34641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.41048699D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20355 0.00000 0.00000 0.22638 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.57008 0.00000 Iteration 1 RMS(Cart)= 0.00343636 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00005 0.00002 0.00000 0.00002 2.66668 R2 2.66742 -0.00013 0.00012 0.00000 0.00012 2.66753 R3 2.67081 -0.00018 -0.00021 0.00000 -0.00021 2.67061 R4 2.66108 -0.00003 -0.00010 0.00000 -0.00010 2.66097 R5 2.66609 -0.00007 -0.00011 0.00000 -0.00011 2.66599 R6 2.64046 0.00004 -0.00002 0.00000 -0.00002 2.64044 R7 2.70293 -0.00004 -0.00010 0.00000 -0.00010 2.70284 R8 2.64042 0.00005 0.00011 0.00000 0.00011 2.64053 R9 2.66660 0.00003 0.00017 0.00000 0.00017 2.66677 R10 2.66027 -0.00009 -0.00018 0.00000 -0.00018 2.66009 R11 2.70272 -0.00003 -0.00010 0.00000 -0.00010 2.70262 R12 2.66553 -0.00012 -0.00023 0.00000 -0.00023 2.66530 R13 2.65933 -0.00011 -0.00013 0.00000 -0.00013 2.65920 R14 2.65528 0.00004 0.00004 0.00000 0.00004 2.65532 R15 2.62977 -0.00004 -0.00007 0.00000 -0.00007 2.62970 R16 2.66739 -0.00003 -0.00003 0.00000 -0.00003 2.66736 R17 2.62651 -0.00001 0.00002 0.00000 0.00002 2.62653 R18 2.04515 -0.00000 0.00005 0.00000 0.00005 2.04520 R19 2.64851 -0.00000 -0.00002 0.00000 -0.00002 2.64849 R20 2.04785 -0.00001 -0.00001 0.00000 -0.00001 2.04784 R21 2.62339 0.00001 0.00003 0.00000 0.00003 2.62341 R22 2.04743 -0.00001 -0.00001 0.00000 -0.00001 2.04742 R23 2.63863 -0.00001 -0.00002 0.00000 -0.00002 2.63861 R24 2.04808 -0.00001 -0.00001 0.00000 -0.00001 2.04807 R25 2.73406 0.00001 0.00002 0.00000 0.00002 2.73408 R26 2.66725 0.00002 0.00006 0.00000 0.00006 2.66731 R27 2.63846 -0.00001 -0.00002 0.00000 -0.00002 2.63844 R28 2.62670 0.00006 -0.00005 0.00000 -0.00005 2.62665 R29 2.62690 0.00001 0.00008 0.00000 0.00008 2.62697 R30 2.04335 0.00004 0.00012 0.00000 0.00012 2.04347 R31 2.64840 -0.00002 -0.00005 0.00000 -0.00005 2.64835 R32 2.04781 -0.00001 -0.00001 0.00000 -0.00001 2.04780 R33 2.62416 0.00000 0.00005 0.00000 0.00005 2.62421 R34 2.04750 -0.00001 -0.00001 0.00000 -0.00001 2.04749 R35 2.04804 -0.00001 -0.00001 0.00000 -0.00001 2.04803 R36 2.17607 -0.00015 -0.00004 0.00000 -0.00004 2.17603 R37 2.64829 -0.00001 -0.00013 0.00000 -0.00013 2.64816 R38 2.64845 -0.00001 -0.00005 0.00000 -0.00005 2.64840 R39 2.62863 -0.00003 -0.00002 0.00000 -0.00002 2.62861 R40 2.66960 -0.00002 0.00002 0.00000 0.00002 2.66962 R41 2.62720 -0.00001 -0.00001 0.00000 -0.00001 2.62719 R42 2.04601 -0.00000 0.00001 0.00000 0.00001 2.04602 R43 2.64943 -0.00001 -0.00000 0.00000 -0.00000 2.64942 R44 2.04788 -0.00001 -0.00001 0.00000 -0.00001 2.04788 R45 2.62440 -0.00001 -0.00001 0.00000 -0.00001 2.62439 R46 2.04744 -0.00001 -0.00001 0.00000 -0.00001 2.04743 R47 2.63893 -0.00001 0.00001 0.00000 0.00001 2.63894 R48 2.04814 -0.00001 -0.00001 0.00000 -0.00001 2.04813 R49 2.73595 -0.00001 -0.00004 0.00000 -0.00004 2.73592 R50 2.66936 -0.00002 -0.00001 0.00000 -0.00001 2.66936 R51 2.63900 -0.00001 -0.00000 0.00000 -0.00000 2.63900 R52 2.62877 -0.00002 -0.00002 0.00000 -0.00002 2.62875 R53 2.62716 -0.00001 -0.00001 0.00000 -0.00001 2.62715 R54 2.04607 -0.00000 0.00001 0.00000 0.00001 2.04608 R55 2.64946 -0.00001 0.00001 0.00000 0.00001 2.64947 R56 2.04790 -0.00001 -0.00001 0.00000 -0.00001 2.04788 R57 2.62443 -0.00001 -0.00001 0.00000 -0.00001 2.62442 R58 2.04744 -0.00001 -0.00001 0.00000 -0.00001 2.04743 R59 2.04814 -0.00001 -0.00000 0.00000 -0.00000 2.04814 R60 2.17608 -0.00015 -0.00005 0.00000 -0.00005 2.17603 R61 2.65521 0.00000 0.00011 0.00000 0.00011 2.65532 R62 2.65954 -0.00003 -0.00010 0.00000 -0.00010 2.65944 R63 2.62628 0.00004 0.00005 0.00000 0.00005 2.62633 R64 2.66774 -0.00000 0.00004 0.00000 0.00004 2.66779 R65 2.62696 0.00000 0.00001 0.00000 0.00001 2.62696 R66 2.04233 0.00007 0.00016 0.00000 0.00016 2.04249 R67 2.64821 -0.00001 -0.00002 0.00000 -0.00002 2.64820 R68 2.04783 -0.00001 -0.00000 0.00000 -0.00000 2.04782 R69 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R70 2.04749 -0.00001 -0.00001 0.00000 -0.00001 2.04747 R71 2.63837 -0.00002 -0.00001 0.00000 -0.00001 2.63836 R72 2.04809 -0.00001 -0.00001 0.00000 -0.00001 2.04808 R73 2.73386 -0.00001 -0.00010 0.00000 -0.00010 2.73376 R74 2.66682 0.00001 0.00001 0.00000 0.00001 2.66683 R75 2.63859 -0.00001 -0.00003 0.00000 -0.00003 2.63856 R76 2.62955 0.00000 -0.00000 0.00000 -0.00000 2.62955 R77 2.62672 -0.00001 0.00001 0.00000 0.00001 2.62673 R78 2.04539 -0.00003 -0.00000 0.00000 -0.00000 2.04538 R79 2.64840 -0.00002 -0.00002 0.00000 -0.00002 2.64838 R80 2.04782 -0.00001 -0.00001 0.00000 -0.00001 2.04781 R81 2.62347 -0.00001 0.00001 0.00000 0.00001 2.62348 R82 2.04743 -0.00001 -0.00001 0.00000 -0.00001 2.04742 R83 2.04808 -0.00001 -0.00000 0.00000 -0.00000 2.04808 R84 2.65784 -0.00013 -0.00006 0.00000 -0.00006 2.65778 R85 2.65694 -0.00012 -0.00020 0.00000 -0.00020 2.65675 R86 2.62878 -0.00006 -0.00008 0.00000 -0.00008 2.62870 R87 2.66732 -0.00001 -0.00002 0.00000 -0.00002 2.66731 R88 2.62630 0.00000 0.00001 0.00000 0.00001 2.62631 R89 2.04290 0.00002 0.00004 0.00000 0.00004 2.04294 R90 2.64836 0.00003 0.00004 0.00000 0.00004 2.64840 R91 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R92 2.62310 0.00002 0.00003 0.00000 0.00003 2.62313 R93 2.04757 -0.00001 -0.00001 0.00000 -0.00001 2.04756 R94 2.63875 0.00002 0.00003 0.00000 0.00003 2.63877 R95 2.04822 -0.00001 -0.00001 0.00000 -0.00001 2.04821 R96 2.73189 0.00004 0.00005 0.00000 0.00005 2.73195 R97 2.66804 -0.00003 -0.00001 0.00000 -0.00001 2.66803 R98 2.63888 -0.00003 -0.00004 0.00000 -0.00004 2.63884 R99 2.62796 -0.00002 0.00004 0.00000 0.00004 2.62799 R100 2.62628 -0.00001 0.00003 0.00000 0.00003 2.62631 R101 2.04260 -0.00001 0.00002 0.00000 0.00002 2.04262 R102 2.64847 -0.00000 -0.00003 0.00000 -0.00003 2.64844 R103 2.04796 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R104 2.62317 -0.00000 0.00001 0.00000 0.00001 2.62318 R105 2.04756 -0.00001 -0.00001 0.00000 -0.00001 2.04756 R106 2.04819 -0.00001 -0.00001 0.00000 -0.00001 2.04818 A1 2.07968 0.00004 0.00011 0.00000 0.00011 2.07978 A2 2.10333 -0.00002 -0.00033 0.00000 -0.00033 2.10300 A3 2.10016 -0.00002 0.00022 0.00000 0.00022 2.10038 A4 2.09008 -0.00001 0.00004 0.00000 0.00004 2.09012 A5 2.12668 -0.00005 -0.00026 0.00000 -0.00026 2.12642 A6 2.06612 0.00006 0.00023 0.00000 0.00023 2.06636 A7 2.11666 -0.00002 -0.00018 0.00000 -0.00018 2.11649 A8 2.09296 0.00001 0.00021 0.00000 0.00021 2.09317 A9 2.07204 0.00001 -0.00002 0.00000 -0.00002 2.07201 A10 2.07158 -0.00002 0.00021 0.00000 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0.00010 -3.14126 D145 -3.13346 -0.00000 -0.00033 0.00000 -0.00033 -3.13379 D146 0.00710 0.00000 -0.00047 0.00000 -0.00047 0.00664 D147 -0.00807 -0.00000 0.00029 0.00000 0.00029 -0.00778 D148 3.13249 -0.00000 0.00016 0.00000 0.00016 3.13265 D149 0.00352 0.00000 -0.00008 0.00000 -0.00008 0.00345 D150 -3.13975 0.00000 -0.00012 0.00000 -0.00012 -3.13987 D151 -3.13705 -0.00000 0.00006 0.00000 0.00006 -3.13699 D152 0.00287 -0.00000 0.00001 0.00000 0.00001 0.00288 D153 0.00201 0.00000 -0.00010 0.00000 -0.00010 0.00191 D154 3.14130 -0.00000 -0.00003 0.00000 -0.00003 3.14127 D155 -3.13790 0.00000 -0.00005 0.00000 -0.00005 -3.13795 D156 0.00139 -0.00000 0.00002 0.00000 0.00002 0.00141 D157 -0.00312 -0.00000 0.00005 0.00000 0.00005 -0.00307 D158 3.13697 -0.00000 0.00011 0.00000 0.00011 3.13708 D159 3.14078 0.00000 -0.00001 0.00000 -0.00001 3.14077 D160 -0.00231 -0.00000 0.00004 0.00000 0.00004 -0.00227 D161 -0.03032 -0.00000 -0.00110 0.00000 -0.00110 -0.03141 D162 3.06077 0.00001 -0.00032 0.00000 -0.00032 3.06045 D163 -3.05634 -0.00002 -0.00046 0.00000 -0.00046 -3.05681 D164 0.03474 -0.00001 0.00031 0.00000 0.00031 0.03506 D165 -3.06481 0.00000 0.00030 0.00000 0.00030 -3.06451 D166 0.09544 0.00000 0.00068 0.00000 0.00068 0.09612 D167 -0.03776 0.00002 -0.00025 0.00000 -0.00025 -0.03800 D168 3.12250 0.00002 0.00013 0.00000 0.00013 3.12263 D169 3.11681 -0.00000 0.00052 0.00000 0.00052 3.11733 D170 -0.02223 -0.00002 0.00004 0.00000 0.00004 -0.02219 D171 0.03146 -0.00001 -0.00034 0.00000 -0.00034 0.03112 D172 -3.10758 -0.00002 -0.00082 0.00000 -0.00082 -3.10840 D173 -3.12949 0.00000 -0.00050 0.00000 -0.00050 -3.12999 D174 -0.01842 0.00000 -0.00026 0.00000 -0.00026 -0.01867 D175 -0.03384 0.00001 0.00021 0.00000 0.00021 -0.03363 D176 3.07724 0.00001 0.00046 0.00000 0.00046 3.07769 D177 -0.00823 0.00000 0.00018 0.00000 0.00018 -0.00805 D178 3.13709 -0.00000 0.00001 0.00000 0.00001 3.13710 D179 3.13083 0.00002 0.00065 0.00000 0.00065 3.13148 D180 -0.00704 0.00001 0.00049 0.00000 0.00049 -0.00655 D181 -0.01276 0.00001 0.00012 0.00000 0.00012 -0.01265 D182 3.14079 -0.00000 0.00001 0.00000 0.00001 3.14080 D183 3.12509 0.00001 0.00028 0.00000 0.00028 3.12537 D184 -0.00454 0.00000 0.00018 0.00000 0.00018 -0.00437 D185 0.01065 -0.00001 -0.00025 0.00000 -0.00025 0.01040 D186 -3.12012 -0.00001 -0.00009 0.00000 -0.00009 -3.12021 D187 3.14025 0.00000 -0.00014 0.00000 -0.00014 3.14011 D188 0.00948 0.00000 0.00001 0.00000 0.00001 0.00950 D189 0.01194 -0.00000 0.00009 0.00000 0.00009 0.01203 D190 -3.08955 -0.00001 -0.00024 0.00000 -0.00024 -3.08979 D191 -3.14046 -0.00000 -0.00007 0.00000 -0.00007 -3.14053 D192 0.04124 -0.00001 -0.00040 0.00000 -0.00040 0.04084 D193 -0.00472 0.00001 0.00011 0.00000 0.00011 -0.00461 D194 -3.13876 -0.00000 -0.00008 0.00000 -0.00008 -3.13884 D195 3.10036 0.00001 0.00040 0.00000 0.00040 3.10076 D196 -0.03368 -0.00000 0.00021 0.00000 0.00021 -0.03346 D197 0.02608 -0.00001 0.00009 0.00000 0.00009 0.02616 D198 -3.13243 -0.00002 -0.00025 0.00000 -0.00025 -3.13269 D199 -3.12184 -0.00001 0.00024 0.00000 0.00024 -3.12160 D200 0.00283 -0.00001 -0.00010 0.00000 -0.00010 0.00274 D201 3.12770 0.00002 0.00030 0.00000 0.00030 3.12800 D202 -0.01155 0.00001 0.00032 0.00000 0.00032 -0.01123 D203 -0.00559 0.00000 0.00010 0.00000 0.00010 -0.00549 D204 3.13835 0.00000 0.00011 0.00000 0.00011 3.13846 D205 3.12351 0.00000 -0.00038 0.00000 -0.00038 3.12313 D206 -0.01872 0.00001 -0.00038 0.00000 -0.00038 -0.01910 D207 0.00269 0.00000 0.00004 0.00000 0.00004 0.00273 D208 -3.13954 0.00001 0.00004 0.00000 0.00004 -3.13950 D209 -0.00547 0.00000 0.00001 0.00000 0.00001 -0.00547 D210 3.13641 0.00001 0.00026 0.00000 0.00026 3.13667 D211 3.13675 -0.00000 0.00001 0.00000 0.00001 3.13676 D212 -0.00455 0.00000 0.00026 0.00000 0.00026 -0.00429 D213 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D214 -3.13995 0.00001 0.00017 0.00000 0.00017 -3.13977 D215 -3.13912 -0.00001 -0.00025 0.00000 -0.00025 -3.13938 D216 0.00135 -0.00000 -0.00008 0.00000 -0.00008 0.00128 D217 0.00290 0.00000 -0.00005 0.00000 -0.00005 0.00285 D218 -3.14104 0.00001 -0.00006 0.00000 -0.00006 -3.14111 D219 -3.13757 -0.00001 -0.00023 0.00000 -0.00023 -3.13780 D220 0.00167 -0.00001 -0.00024 0.00000 -0.00024 0.00143 D221 0.03836 -0.00003 -0.00048 0.00000 -0.00048 0.03787 D222 3.13756 -0.00002 -0.00021 0.00000 -0.00021 3.13735 D223 -3.09669 -0.00002 -0.00009 0.00000 -0.00009 -3.09678 D224 0.00251 -0.00001 0.00018 0.00000 0.00018 0.00270 D225 -3.13938 0.00002 0.00036 0.00000 0.00036 -3.13902 D226 0.03829 -0.00000 0.00019 0.00000 0.00019 0.03849 D227 -0.00440 0.00001 -0.00003 0.00000 -0.00003 -0.00444 D228 -3.10991 -0.00001 -0.00021 0.00000 -0.00021 -3.11012 D229 3.11709 0.00000 0.00007 0.00000 0.00007 3.11716 D230 -0.01810 -0.00001 0.00003 0.00000 0.00003 -0.01807 D231 0.02253 -0.00001 -0.00023 0.00000 -0.00023 0.02230 D232 -3.11266 -0.00002 -0.00027 0.00000 -0.00027 -3.11293 D233 -3.12482 0.00000 -0.00005 0.00000 -0.00005 -3.12487 D234 0.00028 0.00000 -0.00025 0.00000 -0.00025 0.00003 D235 -0.02152 0.00001 0.00019 0.00000 0.00019 -0.02133 D236 3.10358 0.00001 -0.00001 0.00000 -0.00001 3.10357 D237 -0.00811 0.00000 0.00014 0.00000 0.00014 -0.00796 D238 3.13649 0.00000 0.00020 0.00000 0.00020 3.13668 D239 3.12715 0.00001 0.00018 0.00000 0.00018 3.12733 D240 -0.01144 0.00001 0.00023 0.00000 0.00023 -0.01121 D241 -0.00749 0.00000 -0.00001 0.00000 -0.00001 -0.00750 D242 3.14130 0.00000 0.00022 0.00000 0.00022 3.14152 D243 3.13109 0.00000 -0.00006 0.00000 -0.00006 3.13103 D244 -0.00331 0.00000 0.00017 0.00000 0.00017 -0.00314 D245 0.00874 -0.00000 -0.00004 0.00000 -0.00004 0.00870 D246 -3.12710 -0.00000 0.00012 0.00000 0.00012 -3.12698 D247 -3.14007 -0.00000 -0.00027 0.00000 -0.00027 -3.14034 D248 0.00727 -0.00000 -0.00011 0.00000 -0.00011 0.00716 D249 0.00538 -0.00000 -0.00005 0.00000 -0.00005 0.00533 D250 -3.11460 -0.00000 0.00021 0.00000 0.00021 -3.11438 D251 3.14124 -0.00000 -0.00021 0.00000 -0.00021 3.14103 D252 0.02126 -0.00000 0.00006 0.00000 0.00006 0.02132 D253 -0.00294 0.00000 0.00023 0.00000 0.00023 -0.00271 D254 3.12516 0.00000 0.00005 0.00000 0.00005 3.12521 D255 3.11900 0.00000 -0.00001 0.00000 -0.00001 3.11899 D256 -0.03608 0.00000 -0.00020 0.00000 -0.00020 -0.03627 D257 0.00453 -0.00001 -0.00012 0.00000 -0.00012 0.00441 D258 3.11356 0.00001 0.00003 0.00000 0.00003 3.11359 D259 -3.12573 -0.00001 0.00003 0.00000 0.00003 -3.12570 D260 -0.01670 0.00001 0.00018 0.00000 0.00018 -0.01652 D261 -3.12348 -0.00001 0.00016 0.00000 0.00016 -3.12333 D262 0.01409 -0.00001 0.00002 0.00000 0.00002 0.01411 D263 0.00326 -0.00000 -0.00005 0.00000 -0.00005 0.00322 D264 3.14084 -0.00000 -0.00019 0.00000 -0.00019 3.14065 D265 3.11995 0.00002 -0.00003 0.00000 -0.00003 3.11992 D266 -0.01467 0.00002 0.00013 0.00000 0.00013 -0.01454 D267 0.01839 -0.00001 -0.00021 0.00000 -0.00021 0.01817 D268 -3.11623 -0.00001 -0.00006 0.00000 -0.00006 -3.11629 D269 -0.00721 0.00001 0.00012 0.00000 0.00012 -0.00709 D270 3.13735 0.00001 0.00028 0.00000 0.00028 3.13762 D271 3.12748 0.00000 -0.00003 0.00000 -0.00003 3.12745 D272 -0.01115 0.00000 0.00012 0.00000 0.00012 -0.01102 D273 -0.00580 0.00000 0.00001 0.00000 0.00001 -0.00579 D274 3.14152 0.00000 0.00021 0.00000 0.00021 -3.14146 D275 3.13282 -0.00000 -0.00015 0.00000 -0.00015 3.13267 D276 -0.00305 -0.00000 0.00005 0.00000 0.00005 -0.00300 D277 0.00769 -0.00000 -0.00005 0.00000 -0.00005 0.00764 D278 -3.12988 -0.00000 0.00009 0.00000 0.00009 -3.12978 D279 -3.13964 -0.00000 -0.00025 0.00000 -0.00025 -3.13989 D280 0.00598 -0.00000 -0.00011 0.00000 -0.00011 0.00587 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017383 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-1.598155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663752 -0.006333 -0.003887 2 6 0 -0.040654 1.199392 -0.207298 3 6 0 -1.448542 1.190665 -0.231741 4 6 0 -2.170534 0.016341 -0.003655 5 6 0 -1.468054 -1.167496 0.236192 6 6 0 -0.060874 -1.197726 0.215445 7 7 0 0.590451 -2.424176 0.462165 8 6 0 0.529721 -3.570691 -0.351465 9 6 0 -0.065954 -3.743523 -1.597173 10 6 0 0.042893 -4.992295 -2.197629 11 6 0 0.733658 -6.042533 -1.577864 12 6 0 1.328739 -5.861963 -0.336689 13 6 0 1.226330 -4.617958 0.289091 14 6 0 1.700170 -4.103287 1.555525 15 6 0 1.280984 -2.758107 1.639473 16 6 0 1.508593 -1.988667 2.774443 17 6 0 2.204179 -2.577437 3.824195 18 6 0 2.652740 -3.903012 3.748672 19 6 0 2.399093 -4.673249 2.621371 20 1 0 2.728953 -5.704445 2.572475 21 1 0 3.193083 -4.332278 4.583956 22 1 0 2.398982 -1.997579 4.718684 23 1 0 1.156629 -0.968564 2.844045 24 1 0 1.863437 -6.673973 0.142203 25 1 0 0.801909 -7.003241 -2.074093 26 1 0 -0.416545 -5.152857 -3.165862 27 1 0 -0.597139 -2.939335 -2.089555 28 6 0 -2.203282 -2.345878 0.577116 29 7 0 -2.803653 -3.282645 0.873749 30 7 0 -3.581654 0.024977 -0.015192 31 6 0 -4.408081 0.440970 1.037303 32 6 0 -4.057651 0.915006 2.297210 33 6 0 -5.089842 1.254324 3.164528 34 6 0 -6.433522 1.120645 2.787300 35 6 0 -6.773561 0.640003 1.529513 36 6 0 -5.755370 0.293220 0.638928 37 6 0 -5.744155 -0.232576 -0.709959 38 6 0 -4.390519 -0.387926 -1.082607 39 6 0 -4.018603 -0.865365 -2.335131 40 6 0 -5.035890 -1.199854 -3.221689 41 6 0 -6.385759 -1.058134 -2.870287 42 6 0 -6.747087 -0.574450 -1.619603 43 1 0 -7.791702 -0.462436 -1.353304 44 1 0 -7.153891 -1.327814 -3.585210 45 1 0 -4.776988 -1.576116 -4.204434 46 1 0 -2.978052 -0.973213 -2.614313 47 1 0 -7.813484 0.533795 1.243226 48 1 0 -7.213672 1.393904 3.487705 49 1 0 -4.847664 1.628169 4.152441 50 1 0 -3.022143 1.016708 2.596602 51 6 0 -2.163875 2.383236 -0.566064 52 7 0 -2.748231 3.331402 -0.858421 53 7 0 0.626426 2.424102 -0.420346 54 6 0 1.332102 2.792339 -1.578287 55 6 0 1.567914 2.061458 -2.736620 56 6 0 2.280395 2.680398 -3.757278 57 6 0 2.738353 3.998773 -3.630844 58 6 0 2.477502 4.731215 -2.480299 59 6 0 1.761548 4.130363 -1.443161 60 6 0 1.278836 4.605289 -0.164798 61 6 0 0.567100 3.542633 0.431656 62 6 0 -0.039903 3.676787 1.676573 63 6 0 0.073522 4.902805 2.321657 64 6 0 0.779168 5.968011 1.745892 65 6 0 1.385144 5.825815 0.504960 66 1 0 1.931206 6.649470 0.059965 67 1 0 0.850065 6.910269 2.275967 68 1 0 -0.394548 5.033511 3.290232 69 1 0 -0.584203 2.861261 2.135027 70 1 0 2.815009 5.757280 -2.391422 71 1 0 3.291630 4.452416 -4.444487 72 1 0 2.480909 2.130008 -4.668972 73 1 0 1.210178 1.047392 -2.845758 74 7 0 2.076654 -0.024288 -0.028201 75 6 0 2.870145 -0.657727 -1.001436 76 6 0 2.486040 -1.351261 -2.144451 77 6 0 3.487837 -1.860819 -2.961920 78 6 0 4.843187 -1.677407 -2.656123 79 6 0 5.220888 -0.968532 -1.524019 80 6 0 4.230453 -0.449293 -0.687775 81 6 0 4.271391 0.340886 0.522159 82 6 0 2.934337 0.589391 0.901478 83 6 0 2.627789 1.303210 2.054935 84 6 0 3.682994 1.787965 2.818514 85 6 0 5.015842 1.561422 2.449214 86 6 0 5.316679 0.835044 1.305201 87 1 0 6.346949 0.649739 1.024246 88 1 0 5.815801 1.952842 3.066364 89 1 0 3.466053 2.350072 3.719315 90 1 0 1.604876 1.474665 2.359260 91 1 0 6.268732 -0.814457 -1.293685 92 1 0 5.600151 -2.087411 -3.314088 93 1 0 3.210859 -2.408467 -3.855113 94 1 0 1.444843 -1.489561 -2.400413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531832 0.0437404 0.0332362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.9858054459 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.9677031984 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000183 0.000058 0.000487 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161142723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4213. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 4157 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4213. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-14 for 5973 5937. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49741985 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009186 -0.000019686 -0.000079101 2 6 -0.000073232 -0.000028587 0.000048344 3 6 0.000001812 0.000020381 -0.000055896 4 6 0.000047664 -0.000005499 -0.000051298 5 6 0.000012644 0.000022842 0.000065463 6 6 -0.000060179 0.000079830 0.000076491 7 7 -0.000025969 -0.000027538 0.000005357 8 6 -0.000004194 0.000017500 0.000016426 9 6 -0.000009703 0.000006447 0.000016370 10 6 0.000006716 0.000004535 0.000000231 11 6 0.000006382 -0.000002317 0.000001482 12 6 -0.000006203 -0.000002961 0.000007521 13 6 0.000000565 0.000007545 0.000006099 14 6 -0.000002224 0.000009927 -0.000004432 15 6 0.000036932 0.000003042 0.000017386 16 6 0.000004544 0.000001403 -0.000005302 17 6 -0.000004474 0.000008696 0.000004984 18 6 -0.000006699 -0.000003762 0.000010485 19 6 0.000001194 -0.000006673 -0.000006220 20 1 -0.000000639 0.000006027 0.000009329 21 1 0.000007593 -0.000000639 0.000006552 22 1 -0.000000927 -0.000009633 0.000003887 23 1 -0.000022417 -0.000004019 -0.000028993 24 1 0.000006290 0.000004940 0.000009465 25 1 -0.000001328 0.000009085 0.000006454 26 1 -0.000003290 0.000005687 0.000001604 27 1 -0.000015140 -0.000011784 -0.000010625 28 6 0.000040190 -0.000081327 -0.000046461 29 7 -0.000047009 0.000085948 0.000023063 30 7 -0.000013838 -0.000055696 0.000034294 31 6 0.000003920 0.000087643 0.000017110 32 6 0.000006991 -0.000032188 0.000006213 33 6 -0.000000850 -0.000000701 -0.000004224 34 6 -0.000002136 -0.000007613 -0.000002266 35 6 0.000001666 0.000001396 -0.000000242 36 6 -0.000011747 0.000010208 -0.000012287 37 6 -0.000009280 -0.000012023 0.000006715 38 6 0.000020399 -0.000034743 -0.000014345 39 6 0.000014494 0.000033706 0.000013506 40 6 0.000004183 0.000007893 0.000006875 41 6 -0.000003347 0.000000275 -0.000000583 42 6 0.000004907 -0.000001936 -0.000007265 43 1 -0.000005763 0.000004341 0.000000085 44 1 -0.000003901 0.000007355 -0.000002856 45 1 0.000002556 0.000004455 -0.000006676 46 1 0.000007411 0.000002830 -0.000003075 47 1 -0.000006627 -0.000001701 -0.000003509 48 1 -0.000005738 -0.000001827 0.000001515 49 1 0.000000088 -0.000007524 0.000003472 50 1 0.000001644 -0.000005787 0.000001982 51 6 0.000028320 0.000075297 0.000048966 52 7 -0.000045439 -0.000075870 -0.000039753 53 7 0.000127244 0.000067355 -0.000015648 54 6 -0.000015075 -0.000042016 -0.000049166 55 6 0.000008738 0.000021180 0.000015411 56 6 -0.000012586 0.000005754 0.000011011 57 6 0.000015526 0.000004123 -0.000005009 58 6 0.000002437 0.000009990 -0.000004307 59 6 -0.000021122 -0.000030429 0.000019589 60 6 0.000015496 0.000018796 -0.000002153 61 6 -0.000042564 -0.000003968 -0.000016040 62 6 0.000011527 -0.000000175 -0.000016500 63 6 0.000000018 -0.000001399 -0.000002338 64 6 0.000005040 -0.000001329 0.000000501 65 6 -0.000001372 0.000001868 -0.000013283 66 1 0.000005028 -0.000005717 -0.000009364 67 1 -0.000004775 -0.000009262 -0.000007673 68 1 -0.000006114 -0.000001653 -0.000002128 69 1 -0.000028267 0.000017356 -0.000001408 70 1 0.000002282 -0.000007092 -0.000006656 71 1 -0.000000405 -0.000004895 -0.000008691 72 1 -0.000001729 0.000010841 -0.000003543 73 1 -0.000010286 -0.000005976 -0.000024850 74 7 0.000002590 -0.000085558 0.000093062 75 6 0.000001932 -0.000009483 -0.000048627 76 6 0.000059270 -0.000010349 -0.000019703 77 6 0.000001641 -0.000008133 -0.000004443 78 6 0.000006029 0.000009862 0.000004826 79 6 -0.000021263 -0.000002988 0.000018188 80 6 -0.000026354 0.000038525 0.000007255 81 6 0.000007976 -0.000023595 -0.000005591 82 6 0.000001717 -0.000016929 -0.000019541 83 6 0.000023994 0.000011145 0.000007284 84 6 0.000003627 -0.000001696 0.000005193 85 6 -0.000009704 -0.000006002 0.000006654 86 6 0.000015246 0.000008975 -0.000011554 87 1 0.000008652 -0.000001157 0.000001772 88 1 0.000004261 -0.000003762 0.000003397 89 1 -0.000001800 -0.000007638 -0.000000587 90 1 -0.000020718 -0.000027351 0.000005063 91 1 0.000011919 -0.000002259 0.000000110 92 1 0.000008214 -0.000003590 -0.000001058 93 1 -0.000007143 0.000007200 0.000005554 94 1 -0.000005128 0.000004231 0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127244 RMS 0.000024837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173643 RMS 0.000020552 Search for a local minimum. Step number 98 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -1.53D-06 DEPred=-1.60D-07 R= 9.56D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-03 DXNew= 1.4142D-01 2.7443D-02 Trust test= 9.56D+00 RLast= 9.15D-03 DXMaxT set to 8.41D-02 ITU= 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 ITU= 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 ITU= -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00049 0.00286 0.00437 0.00647 Eigenvalues --- 0.00712 0.00826 0.01178 0.01192 0.01254 Eigenvalues --- 0.01388 0.01493 0.01594 0.01659 0.01722 Eigenvalues --- 0.01734 0.01749 0.01794 0.01802 0.01861 Eigenvalues --- 0.01866 0.01895 0.01898 0.01909 0.01928 Eigenvalues --- 0.01934 0.01945 0.01948 0.01954 0.01976 Eigenvalues --- 0.01994 0.02003 0.02017 0.02058 0.02064 Eigenvalues --- 0.02093 0.02102 0.02108 0.02115 0.02117 Eigenvalues --- 0.02125 0.02126 0.02129 0.02130 0.02142 Eigenvalues --- 0.02144 0.02144 0.02151 0.02153 0.02155 Eigenvalues --- 0.02157 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02162 0.02162 0.02164 0.02169 0.02171 Eigenvalues --- 0.02175 0.02177 0.02187 0.02189 0.02190 Eigenvalues --- 0.02193 0.02194 0.02196 0.02197 0.02198 Eigenvalues --- 0.02202 0.02204 0.02208 0.02211 0.02219 Eigenvalues --- 0.02226 0.02230 0.02243 0.02264 0.02326 Eigenvalues --- 0.02366 0.02419 0.02509 0.02768 0.02844 Eigenvalues --- 0.02930 0.03418 0.04907 0.05168 0.05548 Eigenvalues --- 0.05847 0.07151 0.09486 0.12195 0.13512 Eigenvalues --- 0.14715 0.15221 0.15332 0.15533 0.15557 Eigenvalues --- 0.15806 0.15899 0.15929 0.15970 0.15986 Eigenvalues --- 0.15993 0.15995 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16003 0.16007 Eigenvalues --- 0.16018 0.16024 0.16030 0.16056 0.16097 Eigenvalues --- 0.16420 0.18799 0.19009 0.20427 0.21435 Eigenvalues --- 0.21573 0.21686 0.21927 0.21975 0.21986 Eigenvalues --- 0.22000 0.22012 0.22169 0.22258 0.22408 Eigenvalues --- 0.22544 0.22587 0.22606 0.22628 0.22724 Eigenvalues --- 0.22864 0.22936 0.23534 0.23765 0.24004 Eigenvalues --- 0.24190 0.24284 0.24373 0.24506 0.24640 Eigenvalues --- 0.24731 0.24770 0.24828 0.24964 0.24971 Eigenvalues --- 0.25056 0.25167 0.25344 0.25709 0.26064 Eigenvalues --- 0.26425 0.26719 0.29222 0.30632 0.33883 Eigenvalues --- 0.34502 0.35173 0.35334 0.35464 0.35553 Eigenvalues --- 0.35565 0.35570 0.35571 0.35574 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35585 Eigenvalues --- 0.35587 0.35590 0.35592 0.35601 0.35602 Eigenvalues --- 0.35605 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35611 0.35637 0.35700 0.35717 0.35763 Eigenvalues --- 0.35806 0.35858 0.36007 0.36092 0.36312 Eigenvalues --- 0.36432 0.36597 0.36992 0.37177 0.38125 Eigenvalues --- 0.38609 0.39216 0.39798 0.39913 0.40489 Eigenvalues --- 0.40888 0.40921 0.41127 0.41548 0.41646 Eigenvalues --- 0.41833 0.42052 0.42167 0.42633 0.42726 Eigenvalues --- 0.42829 0.42840 0.42879 0.42912 0.42986 Eigenvalues --- 0.43195 0.43318 0.43610 0.43766 0.43815 Eigenvalues --- 0.44024 0.44239 0.44305 0.44541 0.44617 Eigenvalues --- 0.44628 0.44659 0.44881 0.45024 0.45202 Eigenvalues --- 0.45440 0.45710 0.45828 0.46111 0.46204 Eigenvalues --- 0.46257 0.46306 0.46369 0.46484 0.46563 Eigenvalues --- 0.46715 0.46864 0.46963 0.46996 0.46999 Eigenvalues --- 0.47078 0.47125 0.47165 0.47242 0.47372 Eigenvalues --- 0.47407 0.47450 0.47499 0.47632 0.48275 Eigenvalues --- 0.48513 0.49726 0.54407 0.59515 1.26467 Eigenvalues --- 1.34642 Eigenvalue 1 is 4.23D-06 Eigenvector: D4 D2 D15 D16 D19 1 0.30186 0.29052 -0.22565 -0.22178 0.20272 D38 D8 D6 D3 D1 1 0.17338 -0.17261 -0.16144 0.16039 0.14904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.74966588D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.90126 3.00000 -0.49700 0.39826 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06579492 RMS(Int)= 0.00027526 Iteration 2 RMS(Cart)= 0.00083187 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66668 -0.00000 -0.00024 0.00206 0.00182 2.66851 R2 2.66753 -0.00017 -0.00072 0.00178 0.00104 2.66858 R3 2.67061 -0.00006 0.00021 -0.00066 -0.00046 2.67015 R4 2.66097 0.00002 0.00032 0.00095 0.00128 2.66226 R5 2.66599 -0.00001 0.00040 -0.00073 -0.00033 2.66566 R6 2.64044 0.00003 0.00011 0.00034 0.00047 2.64090 R7 2.70284 -0.00001 0.00065 -0.00122 -0.00058 2.70226 R8 2.64053 -0.00000 -0.00083 0.00090 0.00006 2.64060 R9 2.66677 0.00001 -0.00037 -0.00078 -0.00116 2.66561 R10 2.66009 0.00002 0.00073 -0.00250 -0.00178 2.65831 R11 2.70262 -0.00000 0.00079 -0.00170 -0.00091 2.70171 R12 2.66530 -0.00001 0.00114 -0.00520 -0.00406 2.66124 R13 2.65920 -0.00002 0.00042 -0.00295 -0.00253 2.65667 R14 2.65532 0.00000 0.00007 0.00030 0.00037 2.65569 R15 2.62970 -0.00002 0.00041 -0.00114 -0.00073 2.62898 R16 2.66736 -0.00000 -0.00004 -0.00068 -0.00072 2.66664 R17 2.62653 -0.00001 -0.00014 -0.00009 -0.00023 2.62631 R18 2.04520 -0.00002 -0.00026 0.00034 0.00008 2.04528 R19 2.64849 -0.00000 0.00020 0.00004 0.00024 2.64873 R20 2.04784 -0.00001 0.00003 -0.00006 -0.00003 2.04780 R21 2.62341 -0.00001 -0.00011 0.00041 0.00029 2.62371 R22 2.04742 -0.00001 0.00001 -0.00002 -0.00000 2.04742 R23 2.63861 -0.00000 0.00007 -0.00022 -0.00015 2.63846 R24 2.04807 -0.00001 0.00002 -0.00007 -0.00005 2.04801 R25 2.73408 0.00000 -0.00032 0.00147 0.00114 2.73522 R26 2.66731 -0.00001 -0.00033 0.00076 0.00043 2.66774 R27 2.63844 0.00000 0.00009 -0.00025 -0.00017 2.63827 R28 2.62665 0.00004 -0.00007 0.00136 0.00130 2.62795 R29 2.62697 -0.00001 -0.00035 0.00062 0.00027 2.62724 R30 2.04347 -0.00001 -0.00041 0.00151 0.00109 2.04456 R31 2.64835 -0.00001 0.00034 -0.00037 -0.00003 2.64832 R32 2.04780 -0.00000 0.00004 0.00002 0.00007 2.04787 R33 2.62421 -0.00001 -0.00042 0.00071 0.00028 2.62449 R34 2.04749 -0.00001 0.00006 -0.00011 -0.00005 2.04743 R35 2.04803 -0.00001 0.00003 -0.00015 -0.00011 2.04792 R36 2.17603 -0.00010 0.00009 0.00031 0.00040 2.17644 R37 2.64816 -0.00001 0.00025 0.00076 0.00101 2.64917 R38 2.64840 0.00002 -0.00001 0.00143 0.00143 2.64983 R39 2.62861 -0.00003 -0.00011 0.00004 -0.00007 2.62854 R40 2.66962 -0.00002 -0.00006 -0.00033 -0.00038 2.66924 R41 2.62719 -0.00001 0.00003 -0.00013 -0.00010 2.62709 R42 2.04602 -0.00000 -0.00009 0.00001 -0.00008 2.04594 R43 2.64942 -0.00001 0.00004 -0.00009 -0.00005 2.64937 R44 2.04788 -0.00001 0.00001 -0.00005 -0.00004 2.04784 R45 2.62439 -0.00001 0.00007 -0.00022 -0.00015 2.62424 R46 2.04743 -0.00001 0.00003 -0.00007 -0.00004 2.04739 R47 2.63894 -0.00001 -0.00001 -0.00019 -0.00020 2.63874 R48 2.04813 -0.00001 0.00002 -0.00008 -0.00006 2.04808 R49 2.73592 -0.00000 -0.00001 0.00006 0.00005 2.73597 R50 2.66936 -0.00001 0.00022 -0.00134 -0.00112 2.66824 R51 2.63900 -0.00001 -0.00002 -0.00000 -0.00002 2.63897 R52 2.62875 -0.00001 -0.00014 0.00017 0.00003 2.62878 R53 2.62715 -0.00000 0.00008 -0.00022 -0.00015 2.62701 R54 2.04608 -0.00001 -0.00011 0.00005 -0.00006 2.04602 R55 2.64947 -0.00001 -0.00005 0.00010 0.00005 2.64952 R56 2.04788 -0.00001 0.00004 -0.00004 -0.00001 2.04788 R57 2.62442 -0.00001 0.00006 -0.00004 0.00002 2.62444 R58 2.04743 -0.00001 0.00004 -0.00008 -0.00004 2.04739 R59 2.04814 -0.00001 0.00000 -0.00005 -0.00004 2.04809 R60 2.17603 -0.00010 0.00014 0.00024 0.00038 2.17641 R61 2.65532 -0.00003 -0.00005 0.00184 0.00179 2.65711 R62 2.65944 0.00002 -0.00024 -0.00011 -0.00034 2.65910 R63 2.62633 -0.00000 -0.00023 0.00182 0.00159 2.62792 R64 2.66779 -0.00002 -0.00014 0.00120 0.00106 2.66885 R65 2.62696 0.00001 0.00021 -0.00011 0.00010 2.62707 R66 2.04249 0.00000 -0.00118 0.00122 0.00004 2.04254 R67 2.64820 -0.00001 0.00005 -0.00048 -0.00043 2.64776 R68 2.04782 -0.00000 0.00003 0.00002 0.00004 2.04787 R69 2.62411 -0.00001 0.00003 -0.00057 -0.00054 2.62358 R70 2.04747 -0.00001 0.00001 -0.00003 -0.00002 2.04746 R71 2.63836 -0.00001 0.00012 -0.00041 -0.00029 2.63808 R72 2.04808 -0.00001 -0.00000 -0.00005 -0.00005 2.04803 R73 2.73376 0.00001 0.00077 -0.00114 -0.00038 2.73338 R74 2.66683 0.00001 -0.00036 0.00014 -0.00022 2.66661 R75 2.63856 -0.00000 0.00006 -0.00013 -0.00007 2.63849 R76 2.62955 0.00001 -0.00026 0.00023 -0.00002 2.62953 R77 2.62673 -0.00001 -0.00000 0.00007 0.00007 2.62680 R78 2.04538 -0.00003 0.00022 -0.00050 -0.00028 2.04510 R79 2.64838 -0.00001 0.00014 -0.00073 -0.00059 2.64780 R80 2.04781 -0.00000 0.00002 -0.00001 0.00001 2.04782 R81 2.62348 -0.00001 0.00009 -0.00018 -0.00009 2.62339 R82 2.04742 -0.00001 0.00002 -0.00004 -0.00002 2.04740 R83 2.04808 -0.00001 -0.00004 0.00003 -0.00001 2.04807 R84 2.65778 -0.00007 -0.00105 0.00320 0.00216 2.65993 R85 2.65675 -0.00004 0.00068 -0.00187 -0.00118 2.65557 R86 2.62870 -0.00001 -0.00005 0.00120 0.00115 2.62984 R87 2.66731 0.00001 0.00007 0.00038 0.00046 2.66776 R88 2.62631 0.00000 -0.00003 0.00007 0.00004 2.62636 R89 2.04294 -0.00001 -0.00031 0.00087 0.00055 2.04350 R90 2.64840 0.00000 0.00020 -0.00033 -0.00013 2.64827 R91 2.04792 -0.00000 0.00001 -0.00007 -0.00005 2.04786 R92 2.62313 0.00001 0.00010 -0.00039 -0.00029 2.62284 R93 2.04756 -0.00001 0.00006 -0.00006 0.00001 2.04756 R94 2.63877 0.00001 0.00010 0.00015 0.00026 2.63903 R95 2.04821 -0.00001 0.00001 -0.00010 -0.00009 2.04813 R96 2.73195 0.00001 0.00008 -0.00039 -0.00031 2.73163 R97 2.66803 -0.00001 0.00017 -0.00038 -0.00021 2.66782 R98 2.63884 -0.00001 -0.00004 -0.00037 -0.00041 2.63843 R99 2.62799 -0.00003 0.00000 -0.00034 -0.00033 2.62766 R100 2.62631 -0.00001 -0.00036 0.00025 -0.00010 2.62621 R101 2.04262 -0.00002 0.00008 -0.00077 -0.00069 2.04193 R102 2.64844 0.00000 0.00019 -0.00022 -0.00003 2.64841 R103 2.04795 -0.00000 0.00003 -0.00006 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0.00047 -0.00704 -0.00657 -0.01435 D148 3.13265 -0.00000 0.00139 -0.00907 -0.00767 3.12498 D149 0.00345 0.00000 -0.00070 0.00291 0.00220 0.00565 D150 -3.13987 0.00000 0.00026 0.00143 0.00170 -3.13817 D151 -3.13699 -0.00000 -0.00162 0.00492 0.00330 -3.13369 D152 0.00288 -0.00000 -0.00066 0.00345 0.00279 0.00568 D153 0.00191 0.00000 0.00011 0.00241 0.00252 0.00444 D154 3.14127 -0.00000 0.00048 0.00038 0.00086 -3.14105 D155 -3.13795 0.00000 -0.00086 0.00389 0.00303 -3.13492 D156 0.00141 -0.00000 -0.00049 0.00186 0.00137 0.00278 D157 -0.00307 -0.00000 0.00074 -0.00369 -0.00295 -0.00602 D158 3.13708 -0.00001 0.00051 -0.00305 -0.00254 3.13454 D159 3.14077 0.00000 0.00037 -0.00165 -0.00128 3.13949 D160 -0.00227 -0.00000 0.00014 -0.00101 -0.00087 -0.00314 D161 -0.03141 0.00001 0.00614 0.01029 0.01651 -0.01490 D162 3.06045 0.00000 0.00213 0.00886 0.01108 3.07153 D163 -3.05681 -0.00002 0.00061 -0.00425 -0.00364 -3.06045 D164 0.03506 -0.00002 -0.00340 -0.00568 -0.00907 0.02598 D165 -3.06451 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3.12537 0.00001 -0.00075 0.00201 0.00126 3.12663 D184 -0.00437 -0.00000 -0.00142 0.00299 0.00157 -0.00280 D185 0.01040 -0.00000 0.00078 -0.00103 -0.00025 0.01015 D186 -3.12021 -0.00001 -0.00008 -0.00061 -0.00070 -3.12091 D187 3.14011 0.00000 0.00144 -0.00201 -0.00056 3.13955 D188 0.00950 0.00000 0.00059 -0.00159 -0.00101 0.00849 D189 0.01203 -0.00000 -0.00005 0.00051 0.00046 0.01248 D190 -3.08979 -0.00001 -0.00075 -0.00207 -0.00284 -3.09262 D191 -3.14053 -0.00000 0.00080 0.00010 0.00090 -3.13963 D192 0.04084 -0.00000 0.00010 -0.00249 -0.00239 0.03845 D193 -0.00461 0.00000 -0.00164 -0.00026 -0.00191 -0.00652 D194 -3.13884 -0.00000 -0.00126 -0.00450 -0.00577 3.13858 D195 3.10076 0.00000 -0.00099 0.00210 0.00112 3.10188 D196 -0.03346 -0.00000 -0.00061 -0.00214 -0.00274 -0.03621 D197 0.02616 -0.00001 -0.00043 -0.00319 -0.00362 0.02255 D198 -3.13269 -0.00001 0.00049 -0.00892 -0.00842 -3.14110 D199 -3.12160 -0.00001 -0.00074 0.00037 -0.00038 -3.12198 D200 0.00274 -0.00000 0.00017 -0.00537 -0.00518 -0.00244 D201 3.12800 0.00001 -0.00030 0.00777 0.00746 3.13546 D202 -0.01123 0.00001 -0.00117 0.00540 0.00422 -0.00702 D203 -0.00549 0.00000 0.00011 0.00311 0.00321 -0.00228 D204 3.13846 -0.00000 -0.00076 0.00074 -0.00003 3.13843 D205 3.12313 0.00001 0.00095 -0.00321 -0.00225 3.12088 D206 -0.01910 0.00001 -0.00369 -0.00147 -0.00515 -0.02425 D207 0.00273 0.00000 -0.00019 0.00383 0.00364 0.00637 D208 -3.13950 0.00001 -0.00482 0.00557 0.00074 -3.13877 D209 -0.00547 0.00000 -0.00008 -0.00019 -0.00026 -0.00573 D210 3.13667 0.00000 -0.00215 -0.00018 -0.00233 3.13433 D211 3.13676 -0.00000 0.00451 -0.00191 0.00260 3.13936 D212 -0.00429 -0.00000 0.00243 -0.00190 0.00053 -0.00377 D213 0.00276 -0.00000 0.00036 -0.00194 -0.00158 0.00118 D214 -3.13977 0.00000 -0.00076 -0.00082 -0.00157 -3.14135 D215 -3.13938 -0.00000 0.00245 -0.00195 0.00050 -3.13888 D216 0.00128 0.00000 0.00133 -0.00083 0.00050 0.00178 D217 0.00285 0.00000 -0.00037 0.00043 0.00006 0.00291 D218 -3.14111 0.00000 0.00050 0.00281 0.00331 -3.13780 D219 -3.13780 -0.00000 0.00075 -0.00070 0.00005 -3.13775 D220 0.00143 -0.00000 0.00162 0.00168 0.00330 0.00473 D221 0.03787 -0.00001 0.00003 -0.00901 -0.00893 0.02894 D222 3.13735 -0.00001 -0.00231 -0.01501 -0.01727 3.12008 D223 -3.09678 -0.00002 0.00080 0.00263 0.00342 -3.09336 D224 0.00270 -0.00002 -0.00154 -0.00337 -0.00491 -0.00221 D225 -3.13902 0.00001 0.00120 0.01458 0.01583 -3.12319 D226 0.03849 0.00000 0.00232 0.01571 0.01806 0.05655 D227 -0.00444 0.00002 0.00040 0.00278 0.00318 -0.00126 D228 -3.11012 0.00001 0.00151 0.00391 0.00541 -3.10470 D229 3.11716 -0.00000 -0.00031 -0.00582 -0.00613 3.11102 D230 -0.01807 -0.00000 -0.00210 -0.00636 -0.00846 -0.02653 D231 0.02230 -0.00000 0.00231 0.00081 0.00311 0.02541 D232 -3.11293 0.00000 0.00052 0.00027 0.00078 -3.11215 D233 -3.12487 0.00001 0.00070 0.00704 0.00774 -3.11713 D234 0.00003 0.00001 0.00205 0.00264 0.00469 0.00472 D235 -0.02133 0.00000 -0.00147 0.00170 0.00024 -0.02109 D236 3.10357 0.00001 -0.00012 -0.00270 -0.00281 3.10076 D237 -0.00796 -0.00000 -0.00185 -0.00228 -0.00413 -0.01209 D238 3.13668 0.00000 -0.00151 -0.00152 -0.00302 3.13366 D239 3.12733 -0.00000 -0.00008 -0.00173 -0.00181 3.12552 D240 -0.01121 -0.00000 0.00026 -0.00096 -0.00071 -0.01191 D241 -0.00750 0.00000 0.00057 0.00121 0.00178 -0.00572 D242 3.14152 -0.00000 -0.00127 0.00130 0.00003 3.14155 D243 3.13103 -0.00000 0.00024 0.00044 0.00068 3.13170 D244 -0.00314 -0.00001 -0.00161 0.00054 -0.00108 -0.00421 D245 0.00870 0.00000 0.00031 0.00137 0.00168 0.01039 D246 -3.12698 -0.00001 -0.00165 0.00097 -0.00069 -3.12767 D247 -3.14034 0.00000 0.00217 0.00127 0.00344 -3.13690 D248 0.00716 -0.00000 0.00020 0.00087 0.00107 0.00822 D249 0.00533 -0.00000 0.00012 -0.00277 -0.00265 0.00268 D250 -3.11438 -0.00001 -0.00163 0.00298 0.00134 -3.11304 D251 3.14103 0.00000 0.00208 -0.00236 -0.00028 3.14075 D252 0.02132 -0.00001 0.00033 0.00339 0.00371 0.02503 D253 -0.00271 -0.00000 -0.00179 -0.00091 -0.00270 -0.00541 D254 3.12521 -0.00000 -0.00092 -0.00247 -0.00338 3.12182 D255 3.11899 0.00001 -0.00020 -0.00613 -0.00632 3.11267 D256 -0.03627 0.00001 0.00067 -0.00768 -0.00700 -0.04328 D257 0.00441 -0.00001 0.00086 -0.00114 -0.00028 0.00413 D258 3.11359 -0.00000 -0.00011 -0.00219 -0.00229 3.11129 D259 -3.12570 -0.00001 0.00013 0.00017 0.00030 -3.12539 D260 -0.01652 -0.00000 -0.00084 -0.00088 -0.00171 -0.01823 D261 -3.12333 -0.00000 -0.00102 -0.00049 -0.00152 -3.12484 D262 0.01411 0.00000 0.00040 0.00054 0.00093 0.01504 D263 0.00322 0.00000 -0.00006 -0.00220 -0.00226 0.00095 D264 3.14065 0.00000 0.00136 -0.00117 0.00019 3.14084 D265 3.11992 0.00001 0.00014 0.00214 0.00228 3.12220 D266 -0.01454 0.00002 -0.00056 0.00693 0.00638 -0.00817 D267 0.01817 0.00000 0.00138 0.00337 0.00475 0.02292 D268 -3.11629 0.00001 0.00068 0.00817 0.00884 -3.10745 D269 -0.00709 0.00000 -0.00106 -0.00287 -0.00393 -0.01102 D270 3.13762 0.00000 -0.00145 -0.00074 -0.00219 3.13544 D271 3.12745 -0.00000 -0.00036 -0.00762 -0.00798 3.11947 D272 -0.01102 -0.00000 -0.00076 -0.00549 -0.00624 -0.01727 D273 -0.00579 -0.00000 0.00019 -0.00015 0.00004 -0.00575 D274 -3.14146 -0.00000 -0.00101 0.00125 0.00024 -3.14122 D275 3.13267 -0.00000 0.00058 -0.00229 -0.00171 3.13096 D276 -0.00300 -0.00000 -0.00061 -0.00090 -0.00151 -0.00451 D277 0.00764 0.00000 0.00038 0.00271 0.00309 0.01074 D278 -3.12978 0.00000 -0.00104 0.00168 0.00064 -3.12914 D279 -3.13989 0.00000 0.00158 0.00131 0.00289 -3.13700 D280 0.00587 -0.00000 0.00016 0.00028 0.00044 0.00630 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.295803 0.001800 NO RMS Displacement 0.065960 0.001200 NO Predicted change in Energy=-6.495071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664609 -0.015721 -0.000266 2 6 0 -0.026786 1.198136 -0.206629 3 6 0 -1.435437 1.205317 -0.226330 4 6 0 -2.171874 0.039766 0.002087 5 6 0 -1.482707 -1.149462 0.253787 6 6 0 -0.076730 -1.193189 0.240883 7 7 0 0.555651 -2.423037 0.506937 8 6 0 0.484203 -3.579429 -0.289344 9 6 0 -0.108261 -3.759975 -1.535061 10 6 0 -0.005722 -5.015684 -2.121724 11 6 0 0.677267 -6.063213 -1.488612 12 6 0 1.270745 -5.873083 -0.247924 13 6 0 1.175043 -4.621907 0.364299 14 6 0 1.654096 -4.092773 1.623483 15 6 0 1.245943 -2.742923 1.688515 16 6 0 1.484453 -1.957146 2.810823 17 6 0 2.178644 -2.536634 3.866833 18 6 0 2.614622 -3.867333 3.810479 19 6 0 2.350851 -4.652785 2.695886 20 1 0 2.671986 -5.687241 2.661167 21 1 0 3.153698 -4.288145 4.650830 22 1 0 2.384066 -1.944257 4.750724 23 1 0 1.147962 -0.930335 2.865753 24 1 0 1.801953 -6.682415 0.239249 25 1 0 0.740763 -7.029641 -1.974248 26 1 0 -0.464122 -5.184197 -3.089077 27 1 0 -0.635678 -2.957830 -2.034859 28 6 0 -2.232117 -2.315697 0.603475 29 7 0 -2.845535 -3.240097 0.912767 30 7 0 -3.582038 0.060530 -0.025258 31 6 0 -4.421104 0.512337 1.002901 32 6 0 -4.086499 1.007318 2.259010 33 6 0 -5.129203 1.370707 3.103615 34 6 0 -6.467955 1.237313 2.709258 35 6 0 -6.792310 0.730728 1.457613 36 6 0 -5.763187 0.360417 0.589512 37 6 0 -5.736359 -0.200056 -0.745148 38 6 0 -4.379253 -0.375255 -1.093333 39 6 0 -3.992213 -0.877899 -2.331346 40 6 0 -4.998674 -1.225030 -3.225247 41 6 0 -6.352504 -1.068646 -2.895897 42 6 0 -6.728489 -0.554518 -1.661774 43 1 0 -7.775918 -0.428994 -1.413237 44 1 0 -7.111960 -1.349566 -3.615713 45 1 0 -4.727984 -1.622423 -4.196426 46 1 0 -2.948242 -0.994031 -2.593822 47 1 0 -7.828403 0.622529 1.158583 48 1 0 -7.256609 1.530251 3.391928 49 1 0 -4.899329 1.761890 4.087725 50 1 0 -3.055102 1.104562 2.573531 51 6 0 -2.138052 2.401285 -0.573920 52 7 0 -2.718119 3.352553 -0.865527 53 7 0 0.646769 2.420783 -0.409758 54 6 0 1.370765 2.796645 -1.555022 55 6 0 1.612234 2.084007 -2.724514 56 6 0 2.338852 2.714323 -3.728177 57 6 0 2.806283 4.026436 -3.576360 58 6 0 2.540793 4.741445 -2.416292 59 6 0 1.810562 4.129270 -1.396073 60 6 0 1.324150 4.589310 -0.113902 61 6 0 0.597453 3.525050 0.460985 62 6 0 -0.008234 3.643138 1.708153 63 6 0 0.117917 4.855779 2.375839 64 6 0 0.835064 5.923470 1.819989 65 6 0 1.441467 5.796551 0.577663 66 1 0 1.999060 6.621425 0.149556 67 1 0 0.914630 6.855549 2.366551 68 1 0 -0.350749 4.974513 3.345671 69 1 0 -0.563675 2.826914 2.151393 70 1 0 2.886070 5.762904 -2.306903 71 1 0 3.370199 4.488931 -4.377609 72 1 0 2.544317 2.177222 -4.646697 73 1 0 1.253379 1.072955 -2.855905 74 7 0 2.075900 -0.060897 -0.052585 75 6 0 2.831261 -0.710261 -1.047083 76 6 0 2.403603 -1.400836 -2.177087 77 6 0 3.373868 -1.922002 -3.024753 78 6 0 4.740034 -1.749168 -2.764648 79 6 0 5.161200 -1.041151 -1.647633 80 6 0 4.203290 -0.513678 -0.779050 81 6 0 4.290993 0.279310 0.426354 82 6 0 2.969732 0.544542 0.847015 83 6 0 2.708647 1.262796 2.008663 84 6 0 3.792942 1.739941 2.735288 85 6 0 5.110640 1.497549 2.324119 86 6 0 5.366119 0.762703 1.174555 87 1 0 6.384363 0.564161 0.860819 88 1 0 5.934492 1.882986 2.912917 89 1 0 3.610589 2.307044 3.640592 90 1 0 1.698358 1.439904 2.348543 91 1 0 6.217142 -0.895401 -1.451641 92 1 0 5.471117 -2.168324 -3.445711 93 1 0 3.063611 -2.469885 -3.906758 94 1 0 1.353574 -1.530712 -2.400561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532346 0.0437302 0.0332266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2183977387 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2003245827 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 0.002028 -0.000210 0.005219 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160615467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 4933 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4388. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 5952 5917. Error on total polarization charges = 0.09912 SCF Done: E(RB3LYP) = -2482.49724642 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.34 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884162 0.000392374 0.000087706 2 6 0.000196729 -0.000300259 -0.001294087 3 6 -0.000209068 -0.000511417 0.001119384 4 6 -0.000276403 0.000100056 0.000028433 5 6 0.000663551 0.000916665 -0.000389731 6 6 0.000200661 0.000539577 0.001628429 7 7 -0.001092991 0.000071544 -0.001057966 8 6 -0.000794088 0.000397360 0.000288468 9 6 0.000423444 -0.000571112 -0.000145597 10 6 0.000118888 -0.000068159 -0.000035335 11 6 0.000025814 -0.000007965 -0.000043481 12 6 -0.000165876 -0.000103969 0.000064521 13 6 0.000077634 -0.000139282 -0.000165721 14 6 0.000141799 -0.000123035 0.000123507 15 6 -0.000051436 -0.000158679 0.000201539 16 6 -0.000225897 0.000014525 0.000284707 17 6 0.000001706 0.000054080 0.000097524 18 6 0.000063780 -0.000120769 0.000016853 19 6 -0.000024755 0.000126545 -0.000077700 20 1 -0.000029820 -0.000018162 -0.000043519 21 1 -0.000022132 -0.000033401 0.000008288 22 1 0.000043316 -0.000041848 -0.000002463 23 1 0.000157634 -0.000525045 -0.000026364 24 1 0.000075968 -0.000062309 -0.000022049 25 1 -0.000034141 0.000011874 0.000009102 26 1 -0.000025841 -0.000014492 0.000024150 27 1 -0.000328308 -0.000141782 0.000083421 28 6 0.000351412 -0.000518926 -0.000791607 29 7 -0.000282507 0.000355572 0.000343829 30 7 0.000421527 0.000070720 0.000294295 31 6 -0.000328961 -0.000970006 -0.000230071 32 6 0.000086861 0.000109094 0.000065547 33 6 0.000019015 0.000015313 -0.000022706 34 6 0.000013001 0.000018828 -0.000032079 35 6 0.000035977 0.000191693 0.000069066 36 6 0.000099765 0.000122514 0.000105145 37 6 0.000152245 -0.000050406 -0.000107742 38 6 -0.000348716 0.000769148 0.000127687 39 6 0.000113209 -0.000105871 -0.000072924 40 6 -0.000004102 -0.000064267 -0.000011931 41 6 0.000002303 0.000060770 0.000026083 42 6 -0.000008326 -0.000189432 -0.000062616 43 1 0.000012413 0.000037755 0.000036586 44 1 0.000015439 0.000030937 0.000007255 45 1 0.000026203 0.000015152 0.000003429 46 1 0.000050635 -0.000082424 0.000003340 47 1 0.000015214 -0.000027099 -0.000036981 48 1 0.000003195 -0.000034460 -0.000030647 49 1 -0.000003315 0.000024406 0.000002158 50 1 -0.000034128 0.000083511 0.000045882 51 6 0.000310350 0.000789132 -0.000936107 52 7 -0.000431112 -0.000411485 0.000291440 53 7 -0.001235953 -0.000566416 0.000962060 54 6 0.000482687 0.000486204 0.000301885 55 6 -0.000046083 -0.000325900 -0.000451091 56 6 -0.000118329 0.000009487 -0.000064987 57 6 0.000079569 0.000077939 0.000097068 58 6 -0.000039150 -0.000009966 0.000042424 59 6 -0.000097419 -0.000079336 -0.000194229 60 6 0.000183655 -0.000113297 -0.000099001 61 6 -0.000278143 0.000079003 -0.000189034 62 6 0.000318779 -0.000159441 -0.000028348 63 6 0.000185951 -0.000018608 0.000076481 64 6 -0.000022825 0.000079451 0.000070216 65 6 -0.000240924 0.000090079 -0.000004842 66 1 0.000037235 0.000010328 0.000044216 67 1 -0.000050126 -0.000002569 -0.000000495 68 1 -0.000058583 -0.000068532 -0.000026152 69 1 -0.000038858 -0.000076797 0.000031828 70 1 0.000024042 0.000016855 -0.000039873 71 1 -0.000026115 -0.000011338 -0.000010502 72 1 0.000054116 -0.000051550 -0.000043391 73 1 0.000363760 0.000016094 -0.000169008 74 7 -0.000156135 -0.000571009 0.000185311 75 6 0.000180539 0.000701072 0.000513003 76 6 0.000055761 0.000119933 -0.000377239 77 6 -0.000059500 0.000102371 0.000050675 78 6 -0.000080838 -0.000152166 0.000000456 79 6 0.000079576 -0.000202197 -0.000345081 80 6 0.000249769 -0.000064285 0.000021160 81 6 -0.000068417 -0.000015353 -0.000012805 82 6 0.000021159 -0.000071863 -0.000174388 83 6 0.000080754 0.000070488 -0.000119088 84 6 0.000055030 -0.000084158 -0.000051117 85 6 -0.000024653 0.000043188 0.000033560 86 6 -0.000049567 0.000217307 0.000129285 87 1 -0.000044734 0.000006160 -0.000080101 88 1 0.000007257 -0.000031990 -0.000042359 89 1 -0.000065811 -0.000043514 -0.000048499 90 1 0.000439112 0.000484492 0.000168713 91 1 -0.000031995 0.000015681 0.000068711 92 1 -0.000003097 0.000069695 0.000038724 93 1 0.000055797 0.000031635 0.000021146 94 1 -0.000199213 0.000069740 -0.000133640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628429 RMS 0.000302552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109258 RMS 0.000287240 Search for a local minimum. Step number 99 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 1.73D-04 DEPred=-6.50D-06 R=-2.67D+01 Trust test=-2.67D+01 RLast= 1.29D-01 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 ITU= 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 ITU= 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00002 0.00282 0.00438 0.00574 0.00750 Eigenvalues --- 0.00796 0.01068 0.01215 0.01319 0.01400 Eigenvalues --- 0.01488 0.01576 0.01633 0.01722 0.01738 Eigenvalues --- 0.01768 0.01800 0.01837 0.01856 0.01878 Eigenvalues --- 0.01889 0.01899 0.01906 0.01918 0.01941 Eigenvalues --- 0.01944 0.01951 0.01960 0.01972 0.01983 Eigenvalues --- 0.02010 0.02027 0.02041 0.02072 0.02093 Eigenvalues --- 0.02099 0.02106 0.02115 0.02118 0.02122 Eigenvalues --- 0.02124 0.02127 0.02129 0.02137 0.02141 Eigenvalues --- 0.02145 0.02150 0.02152 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02159 0.02160 0.02161 Eigenvalues --- 0.02162 0.02162 0.02167 0.02169 0.02170 Eigenvalues --- 0.02182 0.02184 0.02186 0.02191 0.02193 Eigenvalues --- 0.02195 0.02196 0.02197 0.02200 0.02205 Eigenvalues --- 0.02206 0.02209 0.02212 0.02216 0.02221 Eigenvalues --- 0.02225 0.02248 0.02272 0.02311 0.02335 Eigenvalues --- 0.02446 0.02485 0.02521 0.02744 0.03004 Eigenvalues --- 0.03230 0.03476 0.05101 0.05161 0.05693 Eigenvalues --- 0.06319 0.07589 0.08498 0.12631 0.13366 Eigenvalues --- 0.14506 0.15027 0.15267 0.15490 0.15749 Eigenvalues --- 0.15867 0.15906 0.15932 0.15967 0.15986 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16016 0.16026 0.16033 0.16074 0.16087 Eigenvalues --- 0.16345 0.18707 0.19691 0.20223 0.21085 Eigenvalues --- 0.21766 0.21903 0.21966 0.21987 0.21998 Eigenvalues --- 0.22001 0.22055 0.22163 0.22241 0.22351 Eigenvalues --- 0.22559 0.22596 0.22637 0.22711 0.22900 Eigenvalues --- 0.22962 0.23029 0.23597 0.23763 0.24114 Eigenvalues --- 0.24189 0.24346 0.24426 0.24494 0.24552 Eigenvalues --- 0.24646 0.24745 0.24912 0.24946 0.25030 Eigenvalues --- 0.25137 0.25173 0.25493 0.25741 0.26074 Eigenvalues --- 0.26638 0.26888 0.28811 0.30753 0.34028 Eigenvalues --- 0.34862 0.35117 0.35223 0.35476 0.35530 Eigenvalues --- 0.35565 0.35568 0.35572 0.35573 0.35580 Eigenvalues --- 0.35581 0.35582 0.35583 0.35583 0.35585 Eigenvalues --- 0.35588 0.35590 0.35592 0.35600 0.35603 Eigenvalues --- 0.35604 0.35607 0.35608 0.35610 0.35610 Eigenvalues --- 0.35610 0.35653 0.35704 0.35721 0.35737 Eigenvalues --- 0.35832 0.35863 0.36051 0.36129 0.36323 Eigenvalues --- 0.36465 0.36664 0.37104 0.37181 0.37576 Eigenvalues --- 0.38911 0.39094 0.39922 0.40097 0.40567 Eigenvalues --- 0.40857 0.40908 0.41121 0.41494 0.41747 Eigenvalues --- 0.41933 0.42003 0.42422 0.42754 0.42792 Eigenvalues --- 0.42823 0.42834 0.42863 0.42938 0.43132 Eigenvalues --- 0.43249 0.43384 0.43621 0.43785 0.43918 Eigenvalues --- 0.44042 0.44233 0.44468 0.44613 0.44622 Eigenvalues --- 0.44662 0.44733 0.44891 0.45134 0.45326 Eigenvalues --- 0.45577 0.45860 0.46023 0.46191 0.46286 Eigenvalues --- 0.46322 0.46328 0.46437 0.46506 0.46633 Eigenvalues --- 0.46714 0.46871 0.46990 0.46994 0.47011 Eigenvalues --- 0.47035 0.47147 0.47240 0.47302 0.47400 Eigenvalues --- 0.47449 0.47485 0.47529 0.47722 0.48203 Eigenvalues --- 0.48369 0.50475 0.52973 0.58573 1.30529 Eigenvalues --- 1.34642 Eigenvalue 1 is 1.68D-05 Eigenvector: D8 D6 D37 D161 D136 1 -0.23093 -0.22418 0.21915 0.19493 -0.19181 D38 D30 D34 D162 D22 1 0.17262 -0.17212 0.15608 0.14624 0.13998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.44002451D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22732 0.27202 0.00000 0.00000 0.26943 En-DIIS coefs: 0.00000 0.00000 0.00000 0.23123 0.00000 Iteration 1 RMS(Cart)= 0.09694841 RMS(Int)= 0.00060106 Iteration 2 RMS(Cart)= 0.00176534 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00167 -0.00077 0.00093 0.00013 2.66864 R2 2.66858 -0.00044 -0.00037 -0.00538 -0.00574 2.66283 R3 2.67015 -0.00046 0.00020 -0.00086 -0.00066 2.66949 R4 2.66226 -0.00066 -0.00049 -0.00178 -0.00229 2.65997 R5 2.66566 -0.00025 0.00045 -0.00486 -0.00440 2.66125 R6 2.64090 0.00002 -0.00059 0.00043 -0.00017 2.64074 R7 2.70226 0.00009 0.00069 -0.00143 -0.00074 2.70152 R8 2.64060 0.00055 -0.00087 -0.00067 -0.00151 2.63908 R9 2.66561 0.00034 0.00065 0.00618 0.00683 2.67245 R10 2.65831 0.00115 0.00194 -0.00109 0.00087 2.65918 R11 2.70171 0.00028 0.00093 -0.00039 0.00054 2.70225 R12 2.66124 0.00211 0.00261 -0.00277 -0.00016 2.66108 R13 2.65667 0.00102 0.00249 -0.00183 0.00065 2.65731 R14 2.65569 0.00008 -0.00067 -0.00436 -0.00503 2.65067 R15 2.62898 0.00029 0.00080 -0.00335 -0.00255 2.62643 R16 2.66664 0.00031 0.00059 0.00073 0.00131 2.66795 R17 2.62631 0.00008 0.00009 0.00017 0.00025 2.62656 R18 2.04528 -0.00023 -0.00028 -0.00096 -0.00124 2.04403 R19 2.64873 -0.00014 -0.00012 -0.00072 -0.00084 2.64789 R20 2.04780 0.00001 0.00001 -0.00061 -0.00060 2.04720 R21 2.62371 -0.00020 -0.00032 0.00006 -0.00026 2.62345 R22 2.04742 -0.00000 -0.00001 -0.00055 -0.00056 2.04686 R23 2.63846 0.00014 0.00016 -0.00133 -0.00117 2.63729 R24 2.04801 0.00002 0.00002 -0.00062 -0.00060 2.04741 R25 2.73522 -0.00053 -0.00088 -0.00062 -0.00150 2.73373 R26 2.66774 0.00004 -0.00058 -0.00190 -0.00247 2.66527 R27 2.63827 0.00005 0.00012 -0.00042 -0.00031 2.63796 R28 2.62795 -0.00042 -0.00107 -0.00352 -0.00458 2.62337 R29 2.62724 -0.00005 -0.00026 -0.00077 -0.00102 2.62622 R30 2.04456 -0.00044 -0.00073 -0.00382 -0.00455 2.04001 R31 2.64832 -0.00009 0.00003 -0.00063 -0.00060 2.64772 R32 2.04787 -0.00003 -0.00003 -0.00063 -0.00065 2.04721 R33 2.62449 -0.00025 -0.00028 0.00111 0.00082 2.62532 R34 2.04743 0.00002 0.00003 -0.00066 -0.00063 2.04680 R35 2.04792 0.00003 0.00005 -0.00078 -0.00073 2.04719 R36 2.17644 -0.00053 -0.00034 -0.00149 -0.00184 2.17460 R37 2.64917 -0.00014 -0.00106 -0.00314 -0.00419 2.64498 R38 2.64983 -0.00004 -0.00134 -0.00475 -0.00608 2.64375 R39 2.62854 0.00002 -0.00015 -0.00087 -0.00102 2.62752 R40 2.66924 0.00001 0.00008 0.00161 0.00169 2.67093 R41 2.62709 0.00003 0.00006 -0.00012 -0.00007 2.62702 R42 2.04594 0.00003 0.00005 0.00004 0.00009 2.04602 R43 2.64937 -0.00002 0.00015 -0.00063 -0.00049 2.64888 R44 2.04784 0.00001 0.00002 -0.00063 -0.00060 2.04723 R45 2.62424 0.00004 0.00017 -0.00049 -0.00033 2.62391 R46 2.04739 0.00001 0.00002 -0.00059 -0.00057 2.04682 R47 2.63874 0.00012 0.00019 -0.00059 -0.00039 2.63835 R48 2.04808 0.00001 0.00003 -0.00046 -0.00043 2.04765 R49 2.73597 -0.00009 -0.00003 -0.00068 -0.00072 2.73525 R50 2.66824 0.00031 0.00084 0.00003 0.00091 2.66915 R51 2.63897 -0.00000 0.00001 -0.00039 -0.00037 2.63860 R52 2.62878 0.00001 -0.00032 -0.00121 -0.00150 2.62727 R53 2.62701 0.00005 0.00015 -0.00034 -0.00019 2.62682 R54 2.04602 -0.00004 -0.00004 -0.00038 -0.00042 2.04560 R55 2.64952 -0.00003 0.00004 -0.00071 -0.00069 2.64882 R56 2.04788 -0.00001 0.00000 -0.00054 -0.00054 2.04733 R57 2.62444 -0.00008 0.00001 -0.00003 -0.00004 2.62440 R58 2.04739 0.00001 0.00002 -0.00055 -0.00053 2.04686 R59 2.04809 0.00001 0.00002 -0.00049 -0.00047 2.04762 R60 2.17641 -0.00048 -0.00031 -0.00150 -0.00181 2.17460 R61 2.65711 -0.00094 -0.00123 0.00055 -0.00070 2.65642 R62 2.65910 -0.00010 0.00034 0.00056 0.00090 2.66000 R63 2.62792 -0.00063 -0.00094 0.00183 0.00088 2.62880 R64 2.66885 -0.00029 -0.00071 -0.00147 -0.00221 2.66664 R65 2.62707 -0.00002 0.00014 -0.00056 -0.00042 2.62665 R66 2.04254 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-0.01194 D254 3.12182 0.00012 -0.00107 -0.00708 -0.00816 3.11366 D255 3.11267 0.00003 0.00274 -0.01183 -0.00910 3.10357 D256 -0.04328 0.00008 0.00417 -0.01489 -0.01073 -0.05401 D257 0.00413 0.00010 0.00351 0.00546 0.00899 0.01312 D258 3.11129 0.00017 0.00392 -0.00147 0.00245 3.11374 D259 -3.12539 0.00006 0.00230 0.00799 0.01030 -3.11510 D260 -0.01823 0.00013 0.00271 0.00106 0.00376 -0.01448 D261 -3.12484 -0.00004 -0.00061 -0.00079 -0.00138 -3.12623 D262 0.01504 -0.00008 -0.00169 0.00308 0.00140 0.01644 D263 0.00095 0.00001 0.00097 -0.00414 -0.00316 -0.00221 D264 3.14084 -0.00003 -0.00012 -0.00027 -0.00038 3.14046 D265 3.12220 -0.00009 -0.00414 -0.00478 -0.00891 3.11330 D266 -0.00817 -0.00021 -0.00757 -0.00546 -0.01303 -0.02119 D267 0.02292 -0.00018 -0.00462 0.00354 -0.00107 0.02185 D268 -3.10745 -0.00030 -0.00806 0.00286 -0.00519 -3.11264 D269 -0.01102 0.00010 0.00297 -0.00511 -0.00214 -0.01315 D270 3.13544 0.00006 0.00216 -0.00018 0.00198 3.13742 D271 3.11947 0.00022 0.00638 -0.00445 0.00193 3.12140 D272 -0.01727 0.00017 0.00557 0.00048 0.00605 -0.01122 D273 -0.00575 0.00003 0.00061 0.00215 0.00276 -0.00299 D274 -3.14122 -0.00001 -0.00047 0.00358 0.00311 -3.13811 D275 3.13096 0.00008 0.00143 -0.00281 -0.00137 3.12958 D276 -0.00451 0.00004 0.00035 -0.00137 -0.00102 -0.00553 D277 0.01074 -0.00009 -0.00259 0.00258 -0.00001 0.01073 D278 -3.12914 -0.00004 -0.00151 -0.00130 -0.00280 -3.13194 D279 -3.13700 -0.00005 -0.00151 0.00115 -0.00036 -3.13736 D280 0.00630 -0.00000 -0.00042 -0.00274 -0.00315 0.00315 Item Value Threshold Converged? Maximum Force 0.002109 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.393527 0.001800 NO RMS Displacement 0.097462 0.001200 NO Predicted change in Energy=-1.676884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660509 -0.006856 0.017496 2 6 0 -0.041624 1.197761 -0.206480 3 6 0 -1.449205 1.196631 -0.212265 4 6 0 -2.173472 0.025380 0.025188 5 6 0 -1.474300 -1.158073 0.272027 6 6 0 -0.067612 -1.190018 0.253204 7 7 0 0.571845 -2.424529 0.476933 8 6 0 0.510093 -3.551988 -0.361156 9 6 0 -0.075138 -3.692109 -1.613970 10 6 0 0.029058 -4.929051 -2.239258 11 6 0 0.710349 -5.996234 -1.638978 12 6 0 1.299678 -5.845848 -0.391033 13 6 0 1.201282 -4.615099 0.259551 14 6 0 1.676080 -4.128118 1.536322 15 6 0 1.260784 -2.784596 1.644495 16 6 0 1.475923 -2.038330 2.795135 17 6 0 2.171224 -2.640986 3.836634 18 6 0 2.624860 -3.962698 3.734613 19 6 0 2.373133 -4.714773 2.593976 20 1 0 2.706401 -5.743497 2.528712 21 1 0 3.164021 -4.406097 4.562775 22 1 0 2.357138 -2.078847 4.743860 23 1 0 1.100799 -1.029333 2.876294 24 1 0 1.831551 -6.668691 0.071447 25 1 0 0.776722 -6.945978 -2.155503 26 1 0 -0.425432 -5.065854 -3.213082 27 1 0 -0.600922 -2.874859 -2.088976 28 6 0 -2.210600 -2.336432 0.609888 29 7 0 -2.815002 -3.272917 0.896094 30 7 0 -3.587422 0.035826 0.000908 31 6 0 -4.421195 0.458656 1.042588 32 6 0 -4.081576 0.936765 2.303284 33 6 0 -5.121110 1.294767 3.154019 34 6 0 -6.460801 1.176024 2.759086 35 6 0 -6.790152 0.690631 1.500562 36 6 0 -5.765229 0.321805 0.627210 37 6 0 -5.741298 -0.207925 -0.719591 38 6 0 -4.383876 -0.362943 -1.077923 39 6 0 -3.997049 -0.847114 -2.322454 40 6 0 -5.003642 -1.191996 -3.216921 41 6 0 -6.357141 -1.055660 -2.878972 42 6 0 -6.733034 -0.564602 -1.635483 43 1 0 -7.780614 -0.455943 -1.380804 44 1 0 -7.116852 -1.335038 -3.598697 45 1 0 -4.733325 -1.576041 -4.193240 46 1 0 -2.953414 -0.955889 -2.588469 47 1 0 -7.827351 0.595460 1.201758 48 1 0 -7.246812 1.464850 3.446061 49 1 0 -4.887962 1.672142 4.142389 50 1 0 -3.049125 1.027650 2.616400 51 6 0 -2.163031 2.390030 -0.543869 52 7 0 -2.753956 3.336096 -0.826688 53 7 0 0.626811 2.416818 -0.430819 54 6 0 1.337543 2.754587 -1.595639 55 6 0 1.537980 2.009493 -2.753147 56 6 0 2.272526 2.591087 -3.779883 57 6 0 2.777169 3.892138 -3.662006 58 6 0 2.540807 4.644776 -2.519005 59 6 0 1.806119 4.080188 -1.475257 60 6 0 1.329537 4.584993 -0.206039 61 6 0 0.592113 3.548039 0.406147 62 6 0 -0.002007 3.713319 1.652695 63 6 0 0.139290 4.946871 2.277762 64 6 0 0.862078 5.988722 1.682612 65 6 0 1.461865 5.813394 0.442984 66 1 0 2.027642 6.616021 -0.014726 67 1 0 0.954940 6.936944 2.197852 68 1 0 -0.321645 5.102032 3.245870 69 1 0 -0.561994 2.917422 2.125078 70 1 0 2.911302 5.659894 -2.443468 71 1 0 3.348519 4.318044 -4.477663 72 1 0 2.457362 2.026095 -4.685515 73 1 0 1.138104 1.009828 -2.852058 74 7 0 2.072827 -0.029820 -0.001778 75 6 0 2.875977 -0.665056 -0.964306 76 6 0 2.499350 -1.361244 -2.108411 77 6 0 3.508091 -1.866849 -2.919757 78 6 0 4.860202 -1.669126 -2.611774 79 6 0 5.230360 -0.954491 -1.481239 80 6 0 4.234075 -0.445483 -0.645122 81 6 0 4.261786 0.347098 0.563358 82 6 0 2.920509 0.595076 0.927676 83 6 0 2.596760 1.310434 2.074943 84 6 0 3.642033 1.802664 2.847732 85 6 0 4.978803 1.574998 2.496085 86 6 0 5.295429 0.843330 1.359968 87 1 0 6.329780 0.660742 1.094538 88 1 0 5.770308 1.969557 3.121476 89 1 0 3.414355 2.366702 3.744499 90 1 0 1.570052 1.476749 2.366480 91 1 0 6.276639 -0.792710 -1.251844 92 1 0 5.621689 -2.074260 -3.267071 93 1 0 3.240870 -2.417311 -3.814056 94 1 0 1.459852 -1.505860 -2.366685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0533221 0.0437324 0.0332996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8736.9160415799 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8736.8979201670 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000978 0.001676 -0.002648 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160835052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 6365 5113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 7129. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-14 for 2792 2765. Error on total polarization charges = 0.09874 SCF Done: E(RB3LYP) = -2482.49701444 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033702 0.000843110 0.000674803 2 6 0.000777118 0.000132704 -0.003702589 3 6 -0.000207826 -0.001076216 0.000840520 4 6 0.001946165 0.000364789 0.000501473 5 6 0.000459724 0.000816600 -0.000463846 6 6 0.001686321 -0.000920432 0.003296297 7 7 -0.001629420 -0.000880684 -0.000820154 8 6 -0.000782128 0.000221482 -0.000492608 9 6 0.000865131 -0.001037704 0.000008571 10 6 0.000009086 0.000123895 0.000419080 11 6 0.000047099 -0.000033368 -0.000162699 12 6 -0.000354068 0.000036942 0.000438243 13 6 -0.000069843 -0.000205833 -0.000200213 14 6 -0.000327394 0.000236708 0.000128374 15 6 0.000814641 -0.000284126 -0.000624812 16 6 -0.000050396 -0.000089956 -0.000017326 17 6 0.000422374 0.000057277 0.000443298 18 6 -0.000033161 -0.000507001 -0.000069668 19 6 -0.000400538 0.000152204 -0.000176375 20 1 0.000033142 -0.000343743 -0.000044939 21 1 -0.000195692 -0.000172511 -0.000130994 22 1 -0.000086616 0.000026673 -0.000158395 23 1 -0.000626977 0.001750963 -0.001083165 24 1 0.000037229 -0.000270847 -0.000101685 25 1 0.000053303 -0.000158594 0.000123309 26 1 0.000064208 -0.000084940 0.000233729 27 1 0.000193321 0.000203384 0.000386762 28 6 -0.000414103 0.001266300 0.000859089 29 7 0.000739131 -0.001312063 -0.000694090 30 7 -0.003225735 0.000868362 -0.001028353 31 6 0.000794029 0.000242375 0.000288841 32 6 0.000031543 -0.000001183 -0.000398311 33 6 -0.000046023 -0.000088572 -0.000023472 34 6 0.000037603 0.000018320 -0.000065265 35 6 0.000164010 -0.000612650 -0.000118522 36 6 -0.000195005 0.000503985 -0.000238529 37 6 -0.000128770 -0.000132290 0.000148732 38 6 0.000227436 -0.001721026 -0.000104176 39 6 0.000187619 -0.000216837 0.000570108 40 6 -0.000118658 -0.000012386 -0.000013280 41 6 0.000116767 0.000149814 -0.000057475 42 6 0.000193986 0.000684067 0.000258289 43 1 0.000190154 -0.000058233 -0.000089455 44 1 0.000149405 -0.000108020 0.000098394 45 1 -0.000024185 0.000031445 0.000221596 46 1 -0.000123813 -0.000009487 0.000052246 47 1 0.000168170 0.000045249 0.000095655 48 1 0.000129528 0.000099612 -0.000164816 49 1 -0.000056311 0.000091909 -0.000205746 50 1 -0.000049081 0.000092954 0.000071817 51 6 -0.000301802 -0.001066642 -0.000306413 52 7 0.000589193 0.001408111 0.000539289 53 7 -0.001050900 0.000726807 0.002644926 54 6 -0.000012412 0.000042357 0.000663349 55 6 -0.000015303 -0.000733996 -0.001402940 56 6 0.000245426 0.000042038 -0.000886203 57 6 -0.000433987 0.000612911 0.000005494 58 6 0.000059945 0.000215462 0.000477125 59 6 0.000699457 -0.000318653 0.000185979 60 6 -0.000090285 -0.000155345 0.000013308 61 6 -0.001211229 -0.000026698 0.000380168 62 6 0.000677668 0.000227648 0.000106001 63 6 0.000297522 -0.000147752 -0.000143769 64 6 -0.000291274 -0.000067759 0.000079526 65 6 -0.000389953 0.000049092 -0.000348860 66 1 -0.000006966 0.000245318 0.000143247 67 1 0.000041266 0.000192753 -0.000040971 68 1 0.000066132 -0.000038838 -0.000184277 69 1 0.000097080 -0.000370818 -0.000288410 70 1 -0.000094763 0.000358225 -0.000129514 71 1 -0.000107971 0.000205796 0.000190863 72 1 0.000381612 -0.000117023 0.000196751 73 1 -0.000162631 -0.000268234 -0.000247610 74 7 -0.000146704 0.000564970 -0.000062383 75 6 0.000364275 0.000288772 0.001278155 76 6 -0.000740501 -0.000277194 -0.000364492 77 6 0.000488849 0.000314604 0.000453483 78 6 -0.000341997 -0.000174898 -0.000040079 79 6 0.000289109 -0.000431304 -0.000554358 80 6 0.000563274 -0.000284467 0.000309050 81 6 0.000068383 0.000414086 -0.000156587 82 6 0.000299970 -0.000771908 -0.000904547 83 6 -0.001099276 0.000029210 -0.000173126 84 6 0.000555826 -0.000338651 -0.000291288 85 6 -0.000189615 0.000032289 -0.000017604 86 6 -0.000226589 0.000562640 0.000359902 87 1 -0.000271947 -0.000251323 0.000160475 88 1 -0.000192644 0.000069734 -0.000129882 89 1 0.000079374 0.000122333 -0.000022017 90 1 0.000331891 0.000106438 -0.000265409 91 1 -0.000293712 0.000260288 -0.000253924 92 1 -0.000168032 0.000001282 0.000147484 93 1 0.000243977 -0.000110192 -0.000019739 94 1 -0.000025943 0.000136116 0.000191559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702589 RMS 0.000615484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351901 RMS 0.000404101 Search for a local minimum. Step number 100 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= 2.32D-04 DEPred=-1.68D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 2.19D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 ITU= 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 ITU= 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00049 0.00322 0.00480 0.00629 0.00813 Eigenvalues --- 0.00948 0.01063 0.01218 0.01343 0.01422 Eigenvalues --- 0.01509 0.01613 0.01642 0.01708 0.01738 Eigenvalues --- 0.01754 0.01796 0.01818 0.01857 0.01883 Eigenvalues --- 0.01892 0.01902 0.01911 0.01923 0.01940 Eigenvalues --- 0.01942 0.01953 0.01964 0.01979 0.01985 Eigenvalues --- 0.02004 0.02021 0.02063 0.02081 0.02089 Eigenvalues --- 0.02106 0.02108 0.02115 0.02120 0.02122 Eigenvalues --- 0.02126 0.02128 0.02133 0.02139 0.02144 Eigenvalues --- 0.02150 0.02151 0.02153 0.02154 0.02156 Eigenvalues --- 0.02157 0.02157 0.02160 0.02161 0.02162 Eigenvalues --- 0.02162 0.02162 0.02165 0.02169 0.02171 Eigenvalues --- 0.02179 0.02181 0.02188 0.02190 0.02193 Eigenvalues --- 0.02195 0.02197 0.02198 0.02201 0.02204 Eigenvalues --- 0.02206 0.02210 0.02213 0.02217 0.02226 Eigenvalues --- 0.02233 0.02261 0.02272 0.02326 0.02342 Eigenvalues --- 0.02444 0.02463 0.02543 0.02798 0.02910 Eigenvalues --- 0.03187 0.03506 0.05102 0.05209 0.05727 Eigenvalues --- 0.06587 0.07490 0.09619 0.12270 0.14264 Eigenvalues --- 0.14732 0.15064 0.15243 0.15539 0.15779 Eigenvalues --- 0.15876 0.15913 0.15951 0.15970 0.15987 Eigenvalues --- 0.15991 0.15995 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16017 0.16024 0.16060 0.16070 0.16118 Eigenvalues --- 0.16362 0.18799 0.19836 0.20720 0.21298 Eigenvalues --- 0.21591 0.21868 0.21944 0.21983 0.21992 Eigenvalues --- 0.22001 0.22023 0.22177 0.22206 0.22406 Eigenvalues --- 0.22567 0.22597 0.22630 0.22696 0.22870 Eigenvalues --- 0.22915 0.23035 0.23551 0.23683 0.24012 Eigenvalues --- 0.24203 0.24259 0.24473 0.24496 0.24546 Eigenvalues --- 0.24615 0.24771 0.24908 0.24947 0.25034 Eigenvalues --- 0.25096 0.25225 0.25532 0.25809 0.26044 Eigenvalues --- 0.26672 0.26986 0.28692 0.30177 0.33828 Eigenvalues --- 0.34813 0.35106 0.35453 0.35541 0.35564 Eigenvalues --- 0.35568 0.35571 0.35572 0.35573 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35585 Eigenvalues --- 0.35588 0.35591 0.35595 0.35599 0.35604 Eigenvalues --- 0.35605 0.35606 0.35610 0.35610 0.35610 Eigenvalues --- 0.35613 0.35660 0.35705 0.35740 0.35757 Eigenvalues --- 0.35847 0.35940 0.36046 0.36112 0.36397 Eigenvalues --- 0.36431 0.36685 0.37150 0.37209 0.37659 Eigenvalues --- 0.38818 0.39341 0.39891 0.40168 0.40697 Eigenvalues --- 0.40881 0.40915 0.41126 0.41547 0.41756 Eigenvalues --- 0.41914 0.42087 0.42418 0.42753 0.42805 Eigenvalues --- 0.42833 0.42859 0.42927 0.42937 0.43118 Eigenvalues --- 0.43283 0.43585 0.43616 0.43741 0.43989 Eigenvalues --- 0.44126 0.44256 0.44516 0.44575 0.44624 Eigenvalues --- 0.44657 0.44810 0.44892 0.45219 0.45403 Eigenvalues --- 0.45656 0.45907 0.46032 0.46216 0.46276 Eigenvalues --- 0.46324 0.46376 0.46430 0.46539 0.46614 Eigenvalues --- 0.46705 0.46860 0.46988 0.46993 0.47009 Eigenvalues --- 0.47040 0.47164 0.47191 0.47258 0.47399 Eigenvalues --- 0.47454 0.47492 0.47597 0.47770 0.48084 Eigenvalues --- 0.48373 0.50310 0.52491 0.58119 1.30247 Eigenvalues --- 1.34642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.03762476D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 7 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25144 0.19731 0.00674 0.00024 0.00000 En-DIIS coefs: 0.28741 0.00000 0.00000 0.00000 0.25685 Iteration 1 RMS(Cart)= 0.05127622 RMS(Int)= 0.00020486 Iteration 2 RMS(Cart)= 0.00063944 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66864 -0.00018 -0.00038 0.00000 -0.00038 2.66826 R2 2.66283 0.00116 0.00423 0.00000 0.00423 2.66706 R3 2.66949 0.00040 0.00059 0.00000 0.00059 2.67009 R4 2.65997 0.00036 0.00157 0.00000 0.00158 2.66154 R5 2.66125 0.00143 0.00369 0.00000 0.00369 2.66495 R6 2.64074 0.00010 -0.00039 0.00000 -0.00039 2.64035 R7 2.70152 0.00048 0.00113 0.00000 0.00113 2.70265 R8 2.63908 0.00015 0.00020 0.00000 0.00020 2.63928 R9 2.67245 -0.00158 -0.00475 0.00000 -0.00475 2.66770 R10 2.65918 0.00090 0.00095 0.00000 0.00094 2.66012 R11 2.70225 0.00016 0.00033 0.00000 0.00033 2.70258 R12 2.66108 0.00235 0.00176 0.00000 0.00176 2.66284 R13 2.65731 0.00089 0.00150 0.00000 0.00150 2.65881 R14 2.65067 0.00152 0.00313 0.00000 0.00313 2.65379 R15 2.62643 0.00133 0.00257 0.00000 0.00257 2.62900 R16 2.66795 0.00018 -0.00054 0.00000 -0.00054 2.66741 R17 2.62656 0.00018 -0.00016 0.00000 -0.00016 2.62640 R18 2.04403 0.00042 0.00064 0.00000 0.00064 2.04468 R19 2.64789 0.00009 0.00056 0.00000 0.00056 2.64846 R20 2.04720 0.00024 0.00045 0.00000 0.00045 2.04765 R21 2.62345 0.00018 -0.00007 0.00000 -0.00007 2.62338 R22 2.04686 0.00019 0.00040 0.00000 0.00040 2.04726 R23 2.63729 0.00059 0.00101 0.00000 0.00101 2.63830 R24 2.04741 0.00023 0.00045 0.00000 0.00045 2.04786 R25 2.73373 0.00026 0.00050 0.00000 0.00050 2.73423 R26 2.66527 0.00088 0.00134 0.00000 0.00134 2.66661 R27 2.63796 0.00032 0.00031 0.00000 0.00032 2.63828 R28 2.62337 0.00191 0.00265 0.00000 0.00264 2.62601 R29 2.62622 0.00025 0.00056 0.00000 0.00056 2.62677 R30 2.04001 0.00148 0.00293 0.00000 0.00293 2.04295 R31 2.64772 0.00044 0.00047 0.00000 0.00047 2.64819 R32 2.04721 0.00017 0.00048 0.00000 0.00048 2.04769 R33 2.62532 -0.00038 -0.00084 0.00000 -0.00083 2.62448 R34 2.04680 0.00027 0.00048 0.00000 0.00048 2.04729 R35 2.04719 0.00031 0.00057 0.00000 0.00057 2.04776 R36 2.17460 0.00163 0.00112 0.00000 0.00112 2.17572 R37 2.64498 0.00095 0.00228 0.00000 0.00228 2.64726 R38 2.64375 0.00152 0.00350 0.00000 0.00350 2.64725 R39 2.62752 0.00047 0.00057 0.00000 0.00057 2.62810 R40 2.67093 -0.00008 -0.00129 0.00000 -0.00129 2.66964 R41 2.62702 0.00018 0.00008 0.00000 0.00008 2.62710 R42 2.04602 0.00003 -0.00004 0.00000 -0.00004 2.04598 R43 2.64888 0.00018 0.00052 0.00000 0.00052 2.64940 R44 2.04723 0.00023 0.00047 0.00000 0.00047 2.04770 R45 2.62391 0.00027 0.00039 0.00000 0.00039 2.62430 R46 2.04682 0.00022 0.00044 0.00000 0.00044 2.04726 R47 2.63835 0.00029 0.00045 0.00000 0.00044 2.63879 R48 2.04765 0.00018 0.00034 0.00000 0.00034 2.04799 R49 2.73525 0.00026 0.00053 0.00000 0.00053 2.73578 R50 2.66915 0.00039 -0.00009 0.00000 -0.00010 2.66905 R51 2.63860 0.00025 0.00029 0.00000 0.00028 2.63888 R52 2.62727 0.00075 0.00079 0.00000 0.00079 2.62806 R53 2.62682 0.00020 0.00026 0.00000 0.00027 2.62708 R54 2.04560 0.00014 0.00025 0.00000 0.00025 2.04585 R55 2.64882 0.00027 0.00058 0.00000 0.00059 2.64941 R56 2.04733 0.00020 0.00041 0.00000 0.00041 2.04774 R57 2.62440 0.00006 0.00005 0.00000 0.00005 2.62445 R58 2.04686 0.00020 0.00041 0.00000 0.00041 2.04727 R59 2.04762 0.00020 0.00036 0.00000 0.00036 2.04799 R60 2.17460 0.00159 0.00113 0.00000 0.00113 2.17573 R61 2.65642 -0.00103 -0.00029 0.00000 -0.00029 2.65613 R62 2.66000 -0.00020 -0.00038 0.00000 -0.00039 2.65962 R63 2.62880 -0.00150 -0.00121 0.00000 -0.00120 2.62760 R64 2.66664 0.00019 0.00119 0.00000 0.00119 2.66783 R65 2.62665 0.00007 0.00049 0.00000 0.00049 2.62714 R66 2.04319 0.00017 -0.00125 0.00000 -0.00125 2.04194 R67 2.64649 0.00101 0.00092 0.00000 0.00092 2.64741 R68 2.04715 0.00016 0.00054 0.00000 0.00054 2.04769 R69 2.62446 -0.00010 -0.00042 0.00000 -0.00042 2.62404 R70 2.04679 0.00028 0.00046 0.00000 0.00046 2.04725 R71 2.63746 0.00034 0.00071 0.00000 0.00071 2.63817 R72 2.04705 0.00037 0.00071 0.00000 0.00071 2.04776 R73 2.73382 0.00015 0.00008 0.00000 0.00008 2.73391 R74 2.66836 -0.00016 -0.00128 0.00000 -0.00128 2.66708 R75 2.63731 0.00040 0.00098 0.00000 0.00098 2.63829 R76 2.62813 0.00050 0.00082 0.00000 0.00082 2.62895 R77 2.62687 0.00005 -0.00007 0.00000 -0.00007 2.62680 R78 2.04421 0.00045 0.00076 0.00000 0.00076 2.04497 R79 2.64702 0.00048 0.00083 0.00000 0.00083 2.64785 R80 2.04734 0.00018 0.00035 0.00000 0.00035 2.04769 R81 2.62336 0.00026 0.00001 0.00000 0.00001 2.62337 R82 2.04686 0.00018 0.00039 0.00000 0.00039 2.04726 R83 2.04738 0.00025 0.00047 0.00000 0.00047 2.04785 R84 2.65574 0.00068 0.00147 0.00000 0.00147 2.65721 R85 2.65434 0.00105 0.00192 0.00000 0.00192 2.65626 R86 2.62903 -0.00009 -0.00050 0.00000 -0.00050 2.62853 R87 2.66881 -0.00027 -0.00107 0.00000 -0.00107 2.66774 R88 2.62630 -0.00009 0.00014 0.00000 0.00014 2.62644 R89 2.04246 -0.00000 0.00013 0.00000 0.00013 2.04259 R90 2.64707 0.00050 0.00104 0.00000 0.00104 2.64810 R91 2.04770 0.00010 0.00016 0.00000 0.00016 2.04786 R92 2.62245 0.00028 0.00057 0.00000 0.00057 2.62302 R93 2.04703 0.00021 0.00040 0.00000 0.00040 2.04743 R94 2.63938 -0.00019 -0.00025 0.00000 -0.00025 2.63913 R95 2.04710 0.00038 0.00075 0.00000 0.00075 2.04786 R96 2.73154 0.00016 0.00033 0.00000 0.00033 2.73187 R97 2.66796 0.00007 -0.00003 0.00000 -0.00003 2.66793 R98 2.63835 0.00029 0.00015 0.00000 0.00015 2.63850 R99 2.62718 0.00042 0.00041 0.00000 0.00041 2.62759 R100 2.62671 -0.00007 -0.00045 0.00000 -0.00045 2.62626 R101 2.04124 0.00041 0.00072 0.00000 0.00072 2.04196 R102 2.64726 0.00043 0.00087 0.00000 0.00087 2.64813 R103 2.04769 0.00010 0.00021 0.00000 0.00021 2.04789 R104 2.62281 0.00022 0.00029 0.00000 0.00029 2.62310 R105 2.04691 0.00024 0.00046 0.00000 0.00046 2.04736 R106 2.04726 0.00034 0.00067 0.00000 0.00067 2.04793 A1 2.07814 0.00032 0.00015 0.00000 0.00014 2.07828 A2 2.10457 0.00014 -0.00019 0.00000 -0.00018 2.10439 A3 2.10046 -0.00046 0.00003 0.00000 0.00004 2.10049 A4 2.09112 -0.00019 -0.00099 0.00000 -0.00097 2.09015 A5 2.12666 -0.00013 0.00328 0.00000 0.00330 2.12996 A6 2.06540 0.00032 -0.00248 0.00000 -0.00246 2.06295 A7 2.11561 0.00031 0.00119 0.00000 0.00121 2.11682 A8 2.09394 -0.00038 -0.00058 0.00000 -0.00057 2.09336 A9 2.07179 0.00008 -0.00037 0.00000 -0.00036 2.07143 A10 2.07239 -0.00003 -0.00036 0.00000 -0.00036 2.07203 A11 2.10492 0.00044 0.00175 0.00000 0.00176 2.10668 A12 2.10581 -0.00040 -0.00134 0.00000 -0.00133 2.10448 A13 2.11454 0.00013 0.00054 0.00000 0.00053 2.11507 A14 2.07406 -0.00033 -0.00309 0.00000 -0.00307 2.07099 A15 2.09345 0.00020 0.00205 0.00000 0.00207 2.09552 A16 2.09407 -0.00055 -0.00106 0.00000 -0.00102 2.09305 A17 2.12707 -0.00113 -0.00315 0.00000 -0.00308 2.12400 A18 2.06204 0.00168 0.00354 0.00000 0.00362 2.06565 A19 2.19971 0.00028 0.00034 0.00000 0.00036 2.20007 A20 2.18993 -0.00033 -0.00152 0.00000 -0.00150 2.18843 A21 1.88794 0.00003 0.00070 0.00000 0.00071 1.88864 A22 2.26083 0.00041 0.00050 0.00000 0.00051 2.26134 A23 1.89676 0.00005 0.00005 0.00000 0.00004 1.89680 A24 2.12532 -0.00046 -0.00058 0.00000 -0.00058 2.12474 A25 2.05293 0.00034 0.00065 0.00000 0.00065 2.05358 A26 2.12276 0.00005 0.00077 0.00000 0.00079 2.12354 A27 2.10747 -0.00039 -0.00142 0.00000 -0.00141 2.10606 A28 2.11942 -0.00017 -0.00067 0.00000 -0.00067 2.11876 A29 2.07754 0.00015 0.00037 0.00000 0.00037 2.07791 A30 2.08622 0.00002 0.00029 0.00000 0.00030 2.08652 A31 2.10482 0.00008 0.00036 0.00000 0.00036 2.10518 A32 2.08669 -0.00010 -0.00037 0.00000 -0.00037 2.08632 A33 2.09168 0.00002 0.00000 0.00000 0.00001 2.09168 A34 2.07676 0.00024 0.00035 0.00000 0.00035 2.07712 A35 2.10579 -0.00020 -0.00056 0.00000 -0.00056 2.10524 A36 2.10062 -0.00004 0.00021 0.00000 0.00021 2.10083 A37 2.08706 -0.00003 -0.00010 0.00000 -0.00010 2.08696 A38 1.87049 0.00011 -0.00016 0.00000 -0.00016 1.87033 A39 2.32563 -0.00008 0.00026 0.00000 0.00026 2.32589 A40 1.86682 0.00045 0.00177 0.00000 0.00177 1.86859 A41 2.33383 -0.00085 -0.00489 0.00000 -0.00489 2.32894 A42 2.08203 0.00040 0.00309 0.00000 0.00309 2.08512 A43 1.90214 -0.00065 -0.00245 0.00000 -0.00245 1.89969 A44 2.24984 0.00119 0.00551 0.00000 0.00552 2.25537 A45 2.12942 -0.00052 -0.00256 0.00000 -0.00255 2.12686 A46 2.05509 -0.00056 -0.00134 0.00000 -0.00133 2.05376 A47 2.10704 0.00169 0.01084 0.00000 0.01085 2.11789 A48 2.12096 -0.00113 -0.00944 0.00000 -0.00943 2.11153 A49 2.11354 0.00070 0.00349 0.00000 0.00349 2.11703 A50 2.08109 -0.00027 -0.00195 0.00000 -0.00195 2.07914 A51 2.08852 -0.00043 -0.00152 0.00000 -0.00152 2.08700 A52 2.10806 -0.00009 -0.00192 0.00000 -0.00192 2.10614 A53 2.08480 0.00014 0.00105 0.00000 0.00105 2.08585 A54 2.09019 -0.00005 0.00093 0.00000 0.00093 2.09112 A55 2.07721 0.00008 -0.00036 0.00000 -0.00036 2.07685 A56 2.10255 -0.00004 -0.00092 0.00000 -0.00092 2.10163 A57 2.10341 -0.00005 0.00125 0.00000 0.00125 2.10465 A58 2.19573 0.00025 0.00029 0.00000 0.00030 2.19603 A59 2.18993 0.00018 0.00136 0.00000 0.00137 2.19130 A60 1.89746 -0.00042 -0.00163 0.00000 -0.00163 1.89584 A61 2.25644 -0.00002 -0.00060 0.00000 -0.00058 2.25586 A62 1.89493 0.00025 0.00113 0.00000 0.00114 1.89607 A63 2.13179 -0.00023 -0.00062 0.00000 -0.00062 2.13117 A64 2.04966 0.00015 0.00042 0.00000 0.00042 2.05008 A65 2.12233 -0.00012 -0.00071 0.00000 -0.00071 2.12162 A66 2.11119 -0.00003 0.00029 0.00000 0.00029 2.11148 A67 2.11817 -0.00002 -0.00007 0.00000 -0.00007 2.11810 A68 2.07955 0.00000 -0.00011 0.00000 -0.00012 2.07944 A69 2.08546 0.00001 0.00018 0.00000 0.00018 2.08564 A70 2.10794 -0.00009 -0.00034 0.00000 -0.00034 2.10760 A71 2.08550 -0.00000 -0.00012 0.00000 -0.00012 2.08539 A72 2.08974 0.00009 0.00046 0.00000 0.00046 2.09019 A73 2.07739 0.00001 -0.00026 0.00000 -0.00027 2.07712 A74 2.10330 0.00002 0.00046 0.00000 0.00047 2.10377 A75 2.10248 -0.00003 -0.00020 0.00000 -0.00019 2.10229 A76 2.08135 0.00018 0.00089 0.00000 0.00089 2.08224 A77 1.86834 0.00011 -0.00003 0.00000 -0.00003 1.86831 A78 2.33349 -0.00029 -0.00087 0.00000 -0.00086 2.33263 A79 1.86723 0.00028 0.00086 0.00000 0.00086 1.86809 A80 2.33518 -0.00050 -0.00209 0.00000 -0.00208 2.33310 A81 2.08076 0.00022 0.00123 0.00000 0.00123 2.08199 A82 1.89674 -0.00022 -0.00028 0.00000 -0.00027 1.89647 A83 2.25384 0.00060 0.00123 0.00000 0.00126 2.25510 A84 2.13260 -0.00038 -0.00103 0.00000 -0.00102 2.13158 A85 2.04985 0.00008 0.00018 0.00000 0.00017 2.05002 A86 2.12143 -0.00002 -0.00005 0.00000 -0.00005 2.12138 A87 2.11191 -0.00006 -0.00013 0.00000 -0.00012 2.11179 A88 2.11761 0.00006 0.00033 0.00000 0.00033 2.11794 A89 2.07962 -0.00001 -0.00018 0.00000 -0.00018 2.07944 A90 2.08596 -0.00005 -0.00015 0.00000 -0.00015 2.08581 A91 2.10787 0.00000 -0.00025 0.00000 -0.00025 2.10763 A92 2.08516 0.00001 0.00008 0.00000 0.00008 2.08524 A93 2.09015 -0.00001 0.00017 0.00000 0.00017 2.09032 A94 2.07762 0.00002 -0.00043 0.00000 -0.00044 2.07719 A95 2.10237 -0.00001 -0.00013 0.00000 -0.00012 2.10225 A96 2.10318 -0.00000 0.00056 0.00000 0.00057 2.10375 A97 2.18950 0.00042 0.01113 0.00000 0.01116 2.20066 A98 2.20092 -0.00045 -0.01041 0.00000 -0.01038 2.19054 A99 1.88816 0.00003 -0.00019 0.00000 -0.00017 1.88799 A100 2.25704 -0.00087 0.00181 0.00000 0.00181 2.25885 A101 1.89961 0.00018 -0.00056 0.00000 -0.00056 1.89905 A102 2.12503 0.00068 -0.00114 0.00000 -0.00114 2.12389 A103 2.05632 -0.00064 -0.00097 0.00000 -0.00097 2.05535 A104 2.11537 0.00017 0.00277 0.00000 0.00277 2.11814 A105 2.11150 0.00047 -0.00180 0.00000 -0.00180 2.10970 A106 2.11411 0.00060 0.00284 0.00000 0.00284 2.11695 A107 2.08228 -0.00051 -0.00260 0.00000 -0.00260 2.07968 A108 2.08680 -0.00009 -0.00024 0.00000 -0.00024 2.08656 A109 2.10762 -0.00035 -0.00179 0.00000 -0.00179 2.10583 A110 2.08519 0.00026 0.00071 0.00000 0.00071 2.08590 A111 2.09031 0.00009 0.00109 0.00000 0.00109 2.09140 A112 2.07812 -0.00047 -0.00086 0.00000 -0.00085 2.07727 A113 2.10253 0.00035 0.00177 0.00000 0.00177 2.10429 A114 2.10246 0.00012 -0.00090 0.00000 -0.00090 2.10157 A115 2.08404 0.00019 0.00235 0.00000 0.00235 2.08639 A116 1.86842 -0.00012 0.00069 0.00000 0.00070 1.86912 A117 2.33003 -0.00007 -0.00287 0.00000 -0.00287 2.32715 A118 1.87146 -0.00031 -0.00105 0.00000 -0.00104 1.87042 A119 2.32389 0.00040 0.00161 0.00000 0.00161 2.32550 A120 2.08781 -0.00009 -0.00056 0.00000 -0.00056 2.08725 A121 1.89601 0.00023 0.00155 0.00000 0.00155 1.89756 A122 2.26398 -0.00049 -0.00250 0.00000 -0.00249 2.26148 A123 2.12283 0.00026 0.00110 0.00000 0.00111 2.12394 A124 2.05452 -0.00009 -0.00034 0.00000 -0.00034 2.05418 A125 2.12364 0.00006 0.00078 0.00000 0.00078 2.12443 A126 2.10500 0.00003 -0.00045 0.00000 -0.00044 2.10456 A127 2.11932 -0.00013 -0.00057 0.00000 -0.00057 2.11875 A128 2.07791 0.00001 0.00021 0.00000 0.00022 2.07812 A129 2.08596 0.00012 0.00035 0.00000 0.00035 2.08631 A130 2.10413 0.00014 0.00058 0.00000 0.00058 2.10471 A131 2.08663 -0.00005 -0.00026 0.00000 -0.00026 2.08637 A132 2.09242 -0.00009 -0.00031 0.00000 -0.00031 2.09211 A133 2.07770 -0.00009 -0.00018 0.00000 -0.00017 2.07752 A134 2.10031 0.00007 0.00031 0.00000 0.00031 2.10062 A135 2.10517 0.00002 -0.00013 0.00000 -0.00013 2.10504 A136 2.19945 -0.00061 -0.00787 0.00000 -0.00786 2.19159 A137 2.19827 0.00050 0.00750 0.00000 0.00750 2.20577 A138 1.88537 0.00010 0.00038 0.00000 0.00038 1.88575 A139 2.25845 0.00062 0.00161 0.00000 0.00161 2.26006 A140 1.90128 -0.00034 -0.00053 0.00000 -0.00053 1.90075 A141 2.12233 -0.00028 -0.00088 0.00000 -0.00088 2.12145 A142 2.05517 0.00038 0.00076 0.00000 0.00077 2.05594 A143 2.12215 -0.00010 0.00031 0.00000 0.00031 2.12245 A144 2.10586 -0.00029 -0.00107 0.00000 -0.00107 2.10479 A145 2.11871 -0.00016 -0.00009 0.00000 -0.00008 2.11863 A146 2.08017 -0.00015 -0.00127 0.00000 -0.00127 2.07889 A147 2.08426 0.00031 0.00138 0.00000 0.00138 2.08565 A148 2.10514 -0.00030 -0.00081 0.00000 -0.00081 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0.00000 -0.00033 -0.01480 D261 -3.12623 0.00029 -0.00006 0.00000 -0.00006 -3.12629 D262 0.01644 0.00010 -0.00264 0.00000 -0.00264 0.01380 D263 -0.00221 0.00016 0.00276 0.00000 0.00276 0.00055 D264 3.14046 -0.00004 0.00018 0.00000 0.00018 3.14064 D265 3.11330 0.00001 0.00278 0.00000 0.00277 3.11607 D266 -0.02119 0.00004 0.00333 0.00000 0.00332 -0.01787 D267 0.02185 0.00003 -0.00288 0.00000 -0.00288 0.01897 D268 -3.11264 0.00006 -0.00233 0.00000 -0.00233 -3.11497 D269 -0.01315 0.00010 0.00372 0.00000 0.00372 -0.00944 D270 3.13742 -0.00002 0.00028 0.00000 0.00028 3.13769 D271 3.12140 0.00007 0.00318 0.00000 0.00318 3.12458 D272 -0.01122 -0.00005 -0.00026 0.00000 -0.00026 -0.01148 D273 -0.00299 -0.00010 -0.00138 0.00000 -0.00138 -0.00438 D274 -3.13811 -0.00004 -0.00275 0.00000 -0.00275 -3.14086 D275 3.12958 0.00002 0.00207 0.00000 0.00207 3.13165 D276 -0.00553 0.00008 0.00070 0.00000 0.00070 -0.00483 D277 0.01073 -0.00003 -0.00193 0.00000 -0.00193 0.00880 D278 -3.13194 0.00017 0.00065 0.00000 0.00065 -3.13129 D279 -3.13736 -0.00009 -0.00055 0.00000 -0.00055 -3.13792 D280 0.00315 0.00011 0.00203 0.00000 0.00203 0.00518 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.213999 0.001800 NO RMS Displacement 0.051304 0.001200 NO Predicted change in Energy=-3.340766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661319 -0.012159 -0.005026 2 6 0 -0.037855 1.197155 -0.210943 3 6 0 -1.446176 1.196147 -0.228291 4 6 0 -2.173736 0.024927 -0.002237 5 6 0 -1.477564 -1.161337 0.240153 6 6 0 -0.070459 -1.197306 0.222637 7 7 0 0.570752 -2.426200 0.476148 8 6 0 0.508358 -3.575286 -0.333362 9 6 0 -0.076914 -3.747729 -1.583630 10 6 0 0.030581 -4.998801 -2.179359 11 6 0 0.712220 -6.050234 -1.551613 12 6 0 1.300589 -5.868433 -0.307442 13 6 0 1.199678 -4.622135 0.313633 14 6 0 1.672827 -4.103440 1.578774 15 6 0 1.258175 -2.756798 1.655253 16 6 0 1.483959 -1.982930 2.787157 17 6 0 2.176030 -2.567616 3.841368 18 6 0 2.621496 -3.894523 3.772871 19 6 0 2.367928 -4.669872 2.648883 20 1 0 2.694823 -5.702122 2.605867 21 1 0 3.158572 -4.321105 4.611490 22 1 0 2.369949 -1.983703 4.733341 23 1 0 1.133064 -0.962302 2.849796 24 1 0 1.830582 -6.680408 0.176469 25 1 0 0.779891 -7.012580 -2.044554 26 1 0 -0.421261 -5.159554 -3.151020 27 1 0 -0.599447 -2.942094 -2.082255 28 6 0 -2.220028 -2.334413 0.583599 29 7 0 -2.828097 -3.265231 0.882622 30 7 0 -3.585254 0.038598 -0.019148 31 6 0 -4.413652 0.466035 1.026551 32 6 0 -4.066031 0.941445 2.286420 33 6 0 -5.099906 1.294580 3.146107 34 6 0 -6.442545 1.172846 2.761250 35 6 0 -6.779856 0.690195 1.503551 36 6 0 -5.759907 0.328958 0.620878 37 6 0 -5.745352 -0.201729 -0.725978 38 6 0 -4.390982 -0.368112 -1.090506 39 6 0 -4.015140 -0.853734 -2.338298 40 6 0 -5.029510 -1.184755 -3.229427 41 6 0 -6.380315 -1.032636 -2.886190 42 6 0 -6.745399 -0.541464 -1.639501 43 1 0 -7.790623 -0.421474 -1.379468 44 1 0 -7.146171 -1.300292 -3.604179 45 1 0 -4.767498 -1.567553 -4.208733 46 1 0 -2.973828 -0.970897 -2.610332 47 1 0 -7.818983 0.593017 1.211525 48 1 0 -7.224111 1.457058 3.455548 49 1 0 -4.859925 1.669795 4.133934 50 1 0 -3.031368 1.033533 2.591717 51 6 0 -2.156876 2.393538 -0.554749 52 7 0 -2.739860 3.345310 -0.837340 53 7 0 0.630303 2.420708 -0.423612 54 6 0 1.350868 2.781289 -1.575293 55 6 0 1.577996 2.054132 -2.738499 56 6 0 2.307691 2.664970 -3.751979 57 6 0 2.788139 3.973848 -3.615337 58 6 0 2.532954 4.704997 -2.462748 59 6 0 1.800996 4.111730 -1.432577 60 6 0 1.318016 4.589323 -0.155222 61 6 0 0.586325 3.535935 0.433788 62 6 0 -0.020092 3.673746 1.678238 63 6 0 0.111333 4.894839 2.329297 64 6 0 0.834506 5.951415 1.760107 65 6 0 1.441140 5.805060 0.520047 66 1 0 2.002509 6.621218 0.080612 67 1 0 0.919242 6.889808 2.294811 68 1 0 -0.357287 5.028547 3.297124 69 1 0 -0.581387 2.866437 2.130184 70 1 0 2.887105 5.724656 -2.367253 71 1 0 3.355217 4.421216 -4.422768 72 1 0 2.505186 2.115772 -4.664964 73 1 0 1.202984 1.047418 -2.854598 74 7 0 2.073688 -0.039744 -0.034667 75 6 0 2.858985 -0.678237 -1.010808 76 6 0 2.463258 -1.373090 -2.148943 77 6 0 3.457518 -1.884192 -2.974722 78 6 0 4.815495 -1.697265 -2.683785 79 6 0 5.204668 -0.986412 -1.556890 80 6 0 4.222263 -0.468887 -0.709871 81 6 0 4.272933 0.319239 0.500986 82 6 0 2.939133 0.574222 0.887209 83 6 0 2.641157 1.289682 2.041638 84 6 0 3.702085 1.770835 2.799492 85 6 0 5.031862 1.536487 2.424650 86 6 0 5.323727 0.807355 1.280117 87 1 0 6.351790 0.617528 0.994637 88 1 0 5.836677 1.924590 3.037385 89 1 0 3.492101 2.334186 3.701127 90 1 0 1.620741 1.464587 2.351102 91 1 0 6.254665 -0.832279 -1.337553 92 1 0 5.565842 -2.108396 -3.348482 93 1 0 3.173123 -2.433655 -3.864428 94 1 0 1.419610 -1.513486 -2.392687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532594 0.0437120 0.0332539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.6362613740 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.6181572724 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000202 -0.000969 0.000443 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160835052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3351 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 6.99D-15 for 5967 5930. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49737068 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370599 0.000405315 0.000097151 2 6 0.000606569 0.000068275 -0.000921477 3 6 -0.000206353 -0.000204140 0.000338050 4 6 0.000553356 0.000176224 0.000072155 5 6 -0.000038317 0.000256483 -0.000136462 6 6 0.000672319 0.000053981 0.000797720 7 7 -0.000727699 -0.000364313 0.000020983 8 6 -0.000627987 0.000303717 -0.000011152 9 6 0.000247314 -0.000370606 -0.000143114 10 6 -0.000022098 0.000006157 0.000097148 11 6 0.000025695 -0.000033831 0.000003879 12 6 -0.000063787 0.000027752 0.000075073 13 6 0.000059986 -0.000072090 -0.000068416 14 6 0.000001335 -0.000159864 0.000054743 15 6 0.000136728 -0.000115695 -0.000208735 16 6 -0.000123608 0.000152440 -0.000025892 17 6 0.000071908 0.000016380 0.000093338 18 6 0.000007001 -0.000125341 0.000024155 19 6 -0.000003977 0.000033388 -0.000100023 20 1 -0.000039637 -0.000083516 -0.000019863 21 1 -0.000059978 -0.000047791 -0.000028374 22 1 -0.000021433 -0.000025911 -0.000038302 23 1 -0.000032638 0.000231905 -0.000275642 24 1 -0.000008022 -0.000076293 -0.000002348 25 1 0.000008538 -0.000039635 0.000044795 26 1 0.000036894 -0.000051915 0.000050784 27 1 0.000142598 0.000072997 0.000053725 28 6 -0.000235332 0.000202609 0.000074098 29 7 0.000107763 -0.000283897 -0.000064588 30 7 -0.000632418 0.000373180 -0.000277125 31 6 0.000160060 0.000027200 0.000026706 32 6 0.000029495 0.000018547 -0.000180863 33 6 0.000025577 -0.000027966 -0.000005316 34 6 -0.000023231 0.000008167 -0.000008322 35 6 0.000012093 -0.000123439 -0.000035748 36 6 0.000004526 0.000140906 0.000004284 37 6 0.000070827 0.000000071 0.000016296 38 6 -0.000010435 -0.000437892 -0.000067057 39 6 0.000084177 -0.000024279 0.000295052 40 6 0.000004039 -0.000017765 -0.000009617 41 6 -0.000010948 0.000018123 -0.000030458 42 6 0.000014544 0.000125026 0.000062924 43 1 0.000053157 -0.000008571 -0.000008471 44 1 0.000038951 -0.000017871 0.000030376 45 1 0.000007129 0.000009057 0.000055229 46 1 -0.000058878 -0.000001265 0.000034582 47 1 0.000046398 0.000002793 0.000011312 48 1 0.000030903 0.000021285 -0.000049478 49 1 -0.000004476 0.000024715 -0.000053468 50 1 -0.000012079 0.000027822 -0.000002218 51 6 -0.000140070 -0.000223934 0.000041667 52 7 0.000084560 0.000236729 0.000128733 53 7 -0.001032783 -0.000171988 0.000700448 54 6 0.000303730 0.000227675 0.000537206 55 6 -0.000156563 -0.000080283 -0.000591305 56 6 0.000133772 -0.000127550 -0.000342275 57 6 -0.000126479 0.000210968 -0.000000371 58 6 0.000054325 0.000019879 0.000054751 59 6 0.000124196 -0.000171504 -0.000197698 60 6 -0.000019163 0.000008984 -0.000015742 61 6 -0.000335628 -0.000065793 0.000152958 62 6 0.000414901 0.000151170 0.000034167 63 6 0.000116932 -0.000075244 -0.000044284 64 6 -0.000072436 0.000015741 0.000012971 65 6 -0.000149620 -0.000003507 -0.000035159 66 1 -0.000007197 0.000084457 0.000025648 67 1 0.000004600 0.000054517 -0.000008846 68 1 0.000001857 -0.000015003 -0.000052982 69 1 -0.000121564 -0.000176834 -0.000147106 70 1 -0.000029988 0.000105631 -0.000031304 71 1 -0.000018163 0.000094927 0.000050242 72 1 0.000120594 -0.000039393 0.000026384 73 1 0.000034220 -0.000307579 0.000002817 74 7 0.000027595 0.000036075 -0.000175217 75 6 0.000139984 0.000375498 0.000496810 76 6 -0.000289562 -0.000113698 -0.000112148 77 6 0.000141031 0.000187913 0.000173360 78 6 -0.000114518 -0.000122567 -0.000022584 79 6 0.000200764 -0.000259594 -0.000305502 80 6 0.000191411 -0.000358019 -0.000100290 81 6 -0.000015913 0.000349969 0.000124928 82 6 0.000108190 -0.000410206 -0.000275339 83 6 -0.000181558 0.000073326 -0.000054282 84 6 0.000071877 -0.000118243 -0.000094797 85 6 -0.000033133 0.000019662 0.000048849 86 6 -0.000156441 0.000302682 0.000160489 87 1 -0.000079218 -0.000070680 0.000017641 88 1 -0.000047817 -0.000019704 -0.000064708 89 1 0.000006701 0.000033563 0.000002950 90 1 0.000201979 0.000060610 -0.000039769 91 1 -0.000089161 0.000089914 -0.000031887 92 1 -0.000043010 0.000053756 0.000066894 93 1 0.000070795 -0.000043501 -0.000020092 94 1 0.000038824 0.000090549 0.000241750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032783 RMS 0.000202523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164823 RMS 0.000145681 Search for a local minimum. Step number 101 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -3.56D-04 DEPred=-3.34D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4090D-02 4.2147D-01 Trust test= 1.07D+00 RLast= 1.40D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 ITU= 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 ITU= -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 ITU= 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 -1 Eigenvalues --- 0.00220 0.00444 0.00520 0.00742 0.00794 Eigenvalues --- 0.00981 0.01040 0.01209 0.01366 0.01435 Eigenvalues --- 0.01466 0.01535 0.01646 0.01720 0.01752 Eigenvalues --- 0.01772 0.01802 0.01812 0.01855 0.01885 Eigenvalues --- 0.01891 0.01904 0.01919 0.01922 0.01937 Eigenvalues --- 0.01945 0.01956 0.01973 0.01977 0.01987 Eigenvalues --- 0.02006 0.02034 0.02065 0.02072 0.02086 Eigenvalues --- 0.02099 0.02110 0.02113 0.02121 0.02124 Eigenvalues --- 0.02126 0.02127 0.02131 0.02139 0.02144 Eigenvalues --- 0.02149 0.02151 0.02152 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02159 0.02161 0.02161 Eigenvalues --- 0.02162 0.02165 0.02167 0.02170 0.02172 Eigenvalues --- 0.02177 0.02186 0.02187 0.02190 0.02194 Eigenvalues --- 0.02195 0.02197 0.02198 0.02203 0.02205 Eigenvalues --- 0.02208 0.02211 0.02212 0.02216 0.02219 Eigenvalues --- 0.02234 0.02250 0.02279 0.02285 0.02380 Eigenvalues --- 0.02451 0.02512 0.02552 0.02755 0.02859 Eigenvalues --- 0.03272 0.03555 0.04814 0.05189 0.05547 Eigenvalues --- 0.07041 0.07358 0.09103 0.12394 0.13984 Eigenvalues --- 0.14945 0.15123 0.15307 0.15577 0.15775 Eigenvalues --- 0.15880 0.15924 0.15953 0.15973 0.15988 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16017 0.16026 0.16041 0.16063 0.16111 Eigenvalues --- 0.16448 0.18830 0.19792 0.20821 0.21363 Eigenvalues --- 0.21690 0.21855 0.21963 0.21980 0.21996 Eigenvalues --- 0.22002 0.22016 0.22196 0.22292 0.22465 Eigenvalues --- 0.22585 0.22601 0.22654 0.22727 0.22837 Eigenvalues --- 0.22921 0.23011 0.23671 0.23838 0.23908 Eigenvalues --- 0.24181 0.24318 0.24484 0.24510 0.24546 Eigenvalues --- 0.24586 0.24783 0.24952 0.24958 0.25035 Eigenvalues --- 0.25174 0.25269 0.25518 0.25885 0.26240 Eigenvalues --- 0.26748 0.27505 0.29126 0.31092 0.33847 Eigenvalues --- 0.34687 0.34948 0.35387 0.35547 0.35565 Eigenvalues --- 0.35568 0.35572 0.35573 0.35578 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35587 Eigenvalues --- 0.35589 0.35591 0.35597 0.35600 0.35604 Eigenvalues --- 0.35604 0.35607 0.35610 0.35610 0.35610 Eigenvalues --- 0.35613 0.35698 0.35706 0.35759 0.35761 Eigenvalues --- 0.35856 0.35960 0.36009 0.36190 0.36361 Eigenvalues --- 0.36464 0.36743 0.37143 0.37203 0.37879 Eigenvalues --- 0.39001 0.39418 0.39926 0.40208 0.40700 Eigenvalues --- 0.40864 0.40903 0.41102 0.41511 0.41626 Eigenvalues --- 0.41892 0.42164 0.42451 0.42772 0.42812 Eigenvalues --- 0.42847 0.42871 0.42929 0.42937 0.43153 Eigenvalues --- 0.43305 0.43587 0.43649 0.43798 0.43999 Eigenvalues --- 0.44193 0.44254 0.44559 0.44621 0.44646 Eigenvalues --- 0.44667 0.44881 0.44932 0.45242 0.45437 Eigenvalues --- 0.45687 0.46055 0.46132 0.46217 0.46317 Eigenvalues --- 0.46336 0.46413 0.46548 0.46625 0.46668 Eigenvalues --- 0.46845 0.46903 0.46990 0.46995 0.47038 Eigenvalues --- 0.47063 0.47187 0.47239 0.47318 0.47408 Eigenvalues --- 0.47442 0.47545 0.47882 0.48036 0.48295 Eigenvalues --- 0.48534 0.50422 0.54612 0.60667 1.31006 Eigenvalues --- 1.34644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.08633956D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 25 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26565 0.00000 0.00000 0.66608 0.06175 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00652 Iteration 1 RMS(Cart)= 0.01327765 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00006008 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66826 -0.00067 -0.00115 0.00000 -0.00115 2.66711 R2 2.66706 -0.00011 0.00035 0.00000 0.00035 2.66741 R3 2.67009 -0.00015 0.00040 0.00000 0.00040 2.67048 R4 2.66154 -0.00017 -0.00041 0.00000 -0.00041 2.66114 R5 2.66495 0.00014 0.00077 0.00000 0.00077 2.66572 R6 2.64035 0.00019 0.00007 0.00000 0.00007 2.64041 R7 2.70265 0.00002 0.00014 0.00000 0.00014 2.70279 R8 2.63928 0.00052 0.00091 0.00000 0.00091 2.64019 R9 2.66770 -0.00017 -0.00069 0.00000 -0.00069 2.66700 R10 2.66012 0.00014 -0.00001 0.00000 -0.00001 2.66011 R11 2.70258 0.00000 0.00003 0.00000 0.00003 2.70262 R12 2.66284 0.00116 0.00182 0.00000 0.00182 2.66465 R13 2.65881 0.00021 0.00030 0.00000 0.00030 2.65911 R14 2.65379 0.00059 0.00111 0.00000 0.00111 2.65491 R15 2.62900 0.00028 0.00052 0.00000 0.00052 2.62952 R16 2.66741 0.00007 -0.00003 0.00000 -0.00003 2.66737 R17 2.62640 0.00009 0.00010 0.00000 0.00010 2.62650 R18 2.04468 0.00015 0.00038 0.00000 0.00038 2.04506 R19 2.64846 -0.00003 0.00003 0.00000 0.00003 2.64848 R20 2.04765 0.00007 0.00013 0.00000 0.00013 2.04779 R21 2.62338 0.00004 0.00002 0.00000 0.00002 2.62340 R22 2.04726 0.00005 0.00012 0.00000 0.00012 2.04738 R23 2.63830 0.00017 0.00023 0.00000 0.00023 2.63853 R24 2.04786 0.00006 0.00015 0.00000 0.00015 2.04801 R25 2.73423 -0.00004 -0.00011 0.00000 -0.00011 2.73412 R26 2.66661 0.00035 0.00051 0.00000 0.00051 2.66712 R27 2.63828 0.00009 0.00012 0.00000 0.00012 2.63840 R28 2.62601 0.00050 0.00047 0.00000 0.00047 2.62648 R29 2.62677 0.00009 0.00014 0.00000 0.00014 2.62692 R30 2.04295 0.00022 0.00038 0.00000 0.00038 2.04332 R31 2.64819 0.00009 0.00012 0.00000 0.00012 2.64831 R32 2.04769 0.00002 0.00008 0.00000 0.00008 2.04777 R33 2.62448 -0.00013 -0.00020 0.00000 -0.00020 2.62428 R34 2.04729 0.00007 0.00015 0.00000 0.00015 2.04744 R35 2.04776 0.00009 0.00020 0.00000 0.00020 2.04796 R36 2.17572 0.00030 0.00023 0.00000 0.00023 2.17595 R37 2.64726 0.00035 0.00067 0.00000 0.00067 2.64793 R38 2.64725 0.00047 0.00085 0.00000 0.00085 2.64810 R39 2.62810 0.00023 0.00038 0.00000 0.00038 2.62847 R40 2.66964 0.00005 -0.00002 0.00000 -0.00002 2.66962 R41 2.62710 0.00005 0.00007 0.00000 0.00007 2.62717 R42 2.04598 0.00001 0.00003 0.00000 0.00003 2.04601 R43 2.64940 -0.00001 0.00002 0.00000 0.00002 2.64942 R44 2.04770 0.00006 0.00013 0.00000 0.00013 2.04783 R45 2.62430 0.00005 0.00007 0.00000 0.00007 2.62436 R46 2.04726 0.00006 0.00013 0.00000 0.00013 2.04738 R47 2.63879 0.00008 0.00011 0.00000 0.00011 2.63890 R48 2.04799 0.00005 0.00011 0.00000 0.00011 2.04810 R49 2.73578 0.00006 0.00011 0.00000 0.00011 2.73588 R50 2.66905 0.00018 0.00022 0.00000 0.00022 2.66927 R51 2.63888 0.00006 0.00008 0.00000 0.00008 2.63897 R52 2.62806 0.00034 0.00051 0.00000 0.00051 2.62856 R53 2.62708 0.00005 0.00005 0.00000 0.00005 2.62714 R54 2.04585 0.00007 0.00017 0.00000 0.00017 2.04602 R55 2.64941 0.00002 0.00004 0.00000 0.00004 2.64945 R56 2.04774 0.00005 0.00011 0.00000 0.00011 2.04785 R57 2.62445 -0.00000 -0.00003 0.00000 -0.00003 2.62443 R58 2.04727 0.00005 0.00012 0.00000 0.00012 2.04739 R59 2.04799 0.00005 0.00011 0.00000 0.00011 2.04810 R60 2.17573 0.00027 0.00022 0.00000 0.00022 2.17595 R61 2.65613 -0.00055 -0.00060 0.00000 -0.00060 2.65553 R62 2.65962 -0.00006 -0.00012 0.00000 -0.00012 2.65950 R63 2.62760 -0.00056 -0.00093 0.00000 -0.00093 2.62667 R64 2.66783 -0.00002 -0.00003 0.00000 -0.00003 2.66780 R65 2.62714 -0.00014 -0.00013 0.00000 -0.00013 2.62701 R66 2.04194 0.00030 0.00039 0.00000 0.00039 2.04233 R67 2.64741 0.00038 0.00057 0.00000 0.00058 2.64799 R68 2.04769 0.00002 0.00010 0.00000 0.00010 2.04779 R69 2.62404 0.00001 0.00005 0.00000 0.00005 2.62409 R70 2.04725 0.00009 0.00017 0.00000 0.00017 2.04741 R71 2.63817 0.00001 0.00014 0.00000 0.00014 2.63831 R72 2.04776 0.00011 0.00024 0.00000 0.00024 2.04800 R73 2.73391 -0.00001 -0.00010 0.00000 -0.00010 2.73381 R74 2.66708 -0.00007 -0.00018 0.00000 -0.00018 2.66690 R75 2.63829 0.00008 0.00020 0.00000 0.00020 2.63849 R76 2.62895 0.00021 0.00044 0.00000 0.00044 2.62939 R77 2.62680 0.00002 -0.00005 0.00000 -0.00005 2.62675 R78 2.04497 0.00013 0.00030 0.00000 0.00030 2.04527 R79 2.64785 0.00019 0.00039 0.00000 0.00040 2.64824 R80 2.04769 0.00004 0.00009 0.00000 0.00009 2.04778 R81 2.62337 0.00010 0.00008 0.00000 0.00008 2.62345 R82 2.04726 0.00005 0.00012 0.00000 0.00012 2.04737 R83 2.04785 0.00008 0.00017 0.00000 0.00017 2.04802 R84 2.65721 0.00020 0.00042 0.00000 0.00042 2.65763 R85 2.65626 0.00015 0.00037 0.00000 0.00037 2.65663 R86 2.62853 0.00012 0.00012 0.00000 0.00012 2.62866 R87 2.66774 -0.00008 -0.00032 0.00000 -0.00032 2.66742 R88 2.62644 -0.00005 -0.00009 0.00000 -0.00009 2.62635 R89 2.04259 0.00008 0.00026 0.00000 0.00026 2.04285 R90 2.64810 0.00009 0.00021 0.00000 0.00021 2.64832 R91 2.04786 0.00002 0.00004 0.00000 0.00004 2.04790 R92 2.62302 0.00006 0.00008 0.00000 0.00008 2.62310 R93 2.04743 0.00005 0.00009 0.00000 0.00009 2.04752 R94 2.63913 -0.00012 -0.00026 0.00000 -0.00026 2.63887 R95 2.04786 0.00011 0.00026 0.00000 0.00026 2.04812 R96 2.73187 0.00007 0.00005 0.00000 0.00005 2.73192 R97 2.66793 0.00003 0.00007 0.00000 0.00007 2.66801 R98 2.63850 0.00014 0.00025 0.00000 0.00025 2.63875 R99 2.62759 0.00015 0.00029 0.00000 0.00029 2.62788 R100 2.62626 0.00005 0.00004 0.00000 0.00004 2.62630 R101 2.04196 0.00021 0.00048 0.00000 0.00048 2.04244 R102 2.64813 0.00014 0.00023 0.00000 0.00023 2.64836 R103 2.04789 0.00002 0.00004 0.00000 0.00004 2.04794 R104 2.62310 0.00005 0.00006 0.00000 0.00006 2.62316 R105 2.04736 0.00006 0.00014 0.00000 0.00014 2.04751 R106 2.04793 0.00009 0.00018 0.00000 0.00018 2.04811 A1 2.07828 0.00045 0.00110 0.00000 0.00110 2.07938 A2 2.10439 -0.00030 -0.00100 0.00000 -0.00100 2.10339 A3 2.10049 -0.00015 -0.00010 0.00000 -0.00010 2.10040 A4 2.09015 0.00006 -0.00002 0.00000 -0.00002 2.09013 A5 2.12996 -0.00073 -0.00257 0.00000 -0.00257 2.12739 A6 2.06295 0.00067 0.00248 0.00000 0.00248 2.06543 A7 2.11682 -0.00005 -0.00023 0.00000 -0.00023 2.11659 A8 2.09336 -0.00013 -0.00015 0.00000 -0.00015 2.09321 A9 2.07143 0.00018 0.00043 0.00000 0.00043 2.07186 A10 2.07203 -0.00017 -0.00018 0.00000 -0.00018 2.07184 A11 2.10668 0.00004 -0.00033 0.00000 -0.00033 2.10636 A12 2.10448 0.00013 0.00051 0.00000 0.00051 2.10498 A13 2.11507 0.00004 0.00037 0.00000 0.00038 2.11545 A14 2.07099 0.00025 0.00079 0.00000 0.00078 2.07177 A15 2.09552 -0.00029 -0.00106 0.00000 -0.00106 2.09446 A16 2.09305 -0.00035 -0.00127 0.00000 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0.00000 -0.00131 -0.00530 D133 -0.00001 0.00006 0.00132 0.00000 0.00132 0.00131 D134 -3.13866 0.00005 0.00266 0.00000 0.00266 -3.13600 D135 -3.13830 0.00007 0.00298 0.00000 0.00298 -3.13532 D136 0.00624 0.00006 0.00432 0.00000 0.00432 0.01056 D137 0.00116 -0.00007 -0.00237 0.00000 -0.00237 -0.00121 D138 -3.13201 0.00001 0.00082 0.00000 0.00082 -3.13119 D139 3.14031 -0.00007 -0.00349 0.00000 -0.00349 3.13682 D140 0.00715 0.00001 -0.00030 0.00000 -0.00030 0.00685 D141 3.13617 0.00001 -0.00068 0.00000 -0.00068 3.13549 D142 -0.00331 -0.00000 -0.00117 0.00000 -0.00117 -0.00448 D143 -0.00220 0.00000 0.00079 0.00000 0.00079 -0.00141 D144 3.14151 -0.00001 0.00031 0.00000 0.00030 -3.14137 D145 -3.13846 0.00008 0.00345 0.00000 0.00345 -3.13500 D146 0.00261 0.00006 0.00299 0.00000 0.00299 0.00560 D147 -0.00717 -0.00002 -0.00045 0.00000 -0.00045 -0.00762 D148 3.13390 -0.00004 -0.00092 0.00000 -0.00092 3.13298 D149 0.00248 0.00001 0.00072 0.00000 0.00072 0.00319 D150 -3.13955 -0.00001 -0.00023 0.00000 -0.00023 -3.13978 D151 -3.13859 0.00003 0.00118 0.00000 0.00118 -3.13742 D152 0.00257 0.00001 0.00023 0.00000 0.00023 0.00280 D153 0.00223 0.00000 -0.00023 0.00000 -0.00023 0.00200 D154 -3.14137 -0.00000 -0.00040 0.00000 -0.00040 3.14141 D155 -3.13893 0.00003 0.00072 0.00000 0.00072 -3.13821 D156 0.00066 0.00002 0.00055 0.00000 0.00055 0.00121 D157 -0.00233 -0.00001 -0.00054 0.00000 -0.00054 -0.00287 D158 3.13715 0.00000 -0.00006 0.00000 -0.00006 3.13710 D159 3.14128 -0.00001 -0.00037 0.00000 -0.00037 3.14090 D160 -0.00243 0.00001 0.00012 0.00000 0.00012 -0.00231 D161 -0.00318 -0.00022 -0.02059 0.00000 -0.02058 -0.02376 D162 3.08144 -0.00012 -0.01533 0.00000 -0.01533 3.06612 D163 -3.05289 -0.00015 -0.00284 0.00000 -0.00285 -3.05574 D164 0.03173 -0.00006 0.00241 0.00000 0.00241 0.03414 D165 -3.08458 0.00009 0.01465 0.00000 0.01466 -3.06992 D166 0.07893 0.00003 0.01252 0.00000 0.01252 0.09145 D167 -0.03419 0.00003 -0.00277 0.00000 -0.00277 -0.03696 D168 3.12931 -0.00003 -0.00491 0.00000 -0.00491 3.12441 D169 3.11516 -0.00004 0.00156 0.00000 0.00156 3.11671 D170 -0.02784 0.00001 0.00412 0.00000 0.00412 -0.02371 D171 0.03696 -0.00013 -0.00426 0.00000 -0.00426 0.03270 D172 -3.10604 -0.00008 -0.00169 0.00000 -0.00169 -3.10773 D173 -3.12855 0.00005 -0.00102 0.00000 -0.00102 -3.12957 D174 -0.01708 0.00005 -0.00115 0.00000 -0.00115 -0.01823 D175 -0.03868 0.00011 0.00369 0.00000 0.00369 -0.03499 D176 3.07279 0.00011 0.00357 0.00000 0.00357 3.07636 D177 -0.01112 0.00006 0.00223 0.00000 0.00224 -0.00888 D178 3.13263 0.00010 0.00328 0.00000 0.00328 3.13591 D179 3.13187 0.00002 -0.00032 0.00000 -0.00032 3.13155 D180 -0.00757 0.00005 0.00072 0.00000 0.00072 -0.00684 D181 -0.01316 0.00003 0.00037 0.00000 0.00037 -0.01279 D182 3.13972 0.00002 0.00079 0.00000 0.00079 3.14051 D183 3.12627 -0.00001 -0.00068 0.00000 -0.00068 3.12559 D184 -0.00403 -0.00002 -0.00026 0.00000 -0.00026 -0.00429 D185 0.01178 -0.00004 -0.00100 0.00000 -0.00100 0.01079 D186 -3.11862 -0.00004 -0.00116 0.00000 -0.00116 -3.11978 D187 -3.14114 -0.00003 -0.00142 0.00000 -0.00142 3.14063 D188 0.01165 -0.00003 -0.00158 0.00000 -0.00158 0.01007 D189 0.01338 -0.00003 -0.00100 0.00000 -0.00100 0.01238 D190 -3.08863 -0.00004 -0.00083 0.00000 -0.00083 -3.08947 D191 -3.13939 -0.00003 -0.00083 0.00000 -0.00083 -3.14022 D192 0.04179 -0.00004 -0.00067 0.00000 -0.00067 0.04112 D193 -0.00388 -0.00003 -0.00055 0.00000 -0.00055 -0.00443 D194 -3.14014 -0.00003 0.00095 0.00000 0.00095 -3.13919 D195 3.10169 -0.00003 -0.00070 0.00000 -0.00070 3.10098 D196 -0.03457 -0.00003 0.00080 0.00000 0.00080 -0.03378 D197 0.02337 -0.00000 0.00204 0.00000 0.00204 0.02541 D198 -3.13807 0.00005 0.00396 0.00000 0.00396 -3.13410 D199 -3.12269 -0.00001 0.00078 0.00000 0.00078 -3.12190 D200 -0.00094 0.00004 0.00271 0.00000 0.00271 0.00177 D201 3.13257 -0.00003 -0.00336 0.00000 -0.00336 3.12921 D202 -0.00895 0.00000 -0.00168 0.00000 -0.00168 -0.01063 D203 -0.00316 -0.00003 -0.00172 0.00000 -0.00172 -0.00488 D204 3.13850 0.00001 -0.00004 0.00000 -0.00004 3.13846 D205 3.12266 0.00003 0.00037 0.00000 0.00037 3.12303 D206 -0.02461 0.00014 0.00407 0.00000 0.00407 -0.02054 D207 0.00546 -0.00003 -0.00201 0.00000 -0.00201 0.00345 D208 3.14137 0.00008 0.00170 0.00000 0.00170 -3.14012 D209 -0.00600 0.00001 0.00040 0.00000 0.00040 -0.00561 D210 3.13510 0.00004 0.00114 0.00000 0.00114 3.13624 D211 3.14120 -0.00010 -0.00326 0.00000 -0.00326 3.13794 D212 -0.00088 -0.00007 -0.00252 0.00000 -0.00252 -0.00340 D213 0.00205 0.00000 0.00052 0.00000 0.00052 0.00257 D214 -3.13962 -0.00001 -0.00012 0.00000 -0.00012 -3.13974 D215 -3.13906 -0.00003 -0.00022 0.00000 -0.00022 -3.13928 D216 0.00246 -0.00004 -0.00087 0.00000 -0.00087 0.00160 D217 0.00264 0.00000 0.00015 0.00000 0.00015 0.00280 D218 -3.13902 -0.00003 -0.00153 0.00000 -0.00153 -3.14055 D219 -3.13888 0.00001 0.00080 0.00000 0.00080 -3.13808 D220 0.00264 -0.00002 -0.00089 0.00000 -0.00089 0.00176 D221 0.03271 0.00010 0.00380 0.00000 0.00381 0.03651 D222 3.12779 0.00015 0.00702 0.00000 0.00702 3.13481 D223 -3.09605 0.00012 -0.00055 0.00000 -0.00055 -3.09660 D224 -0.00097 0.00016 0.00267 0.00000 0.00267 0.00170 D225 -3.13446 0.00000 -0.00338 0.00000 -0.00338 -3.13783 D226 0.04722 -0.00005 -0.00642 0.00000 -0.00642 0.04080 D227 -0.00583 -0.00002 0.00103 0.00000 0.00103 -0.00481 D228 -3.10734 -0.00006 -0.00202 0.00000 -0.00202 -3.10936 D229 3.11295 0.00007 0.00307 0.00000 0.00307 3.11602 D230 -0.02566 0.00016 0.00556 0.00000 0.00556 -0.02010 D231 0.02300 0.00002 -0.00052 0.00000 -0.00052 0.02248 D232 -3.11561 0.00011 0.00197 0.00000 0.00197 -3.11364 D233 -3.11810 -0.00016 -0.00496 0.00000 -0.00496 -3.12306 D234 0.00717 -0.00024 -0.00521 0.00000 -0.00521 0.00196 D235 -0.01862 -0.00010 -0.00198 0.00000 -0.00198 -0.02061 D236 3.10664 -0.00019 -0.00223 0.00000 -0.00223 3.10441 D237 -0.01149 0.00007 0.00258 0.00000 0.00258 -0.00891 D238 3.13606 0.00002 0.00045 0.00000 0.00045 3.13651 D239 3.12716 -0.00002 0.00012 0.00000 0.00012 3.12728 D240 -0.00848 -0.00007 -0.00201 0.00000 -0.00201 -0.01049 D241 -0.00453 -0.00008 -0.00218 0.00000 -0.00218 -0.00670 D242 -3.14117 0.00001 -0.00037 0.00000 -0.00037 -3.14154 D243 3.13109 -0.00003 -0.00004 0.00000 -0.00004 3.13105 D244 -0.00555 0.00006 0.00176 0.00000 0.00176 -0.00379 D245 0.00924 -0.00001 -0.00039 0.00000 -0.00039 0.00884 D246 -3.12968 0.00012 0.00196 0.00000 0.00196 -3.12771 D247 -3.13732 -0.00010 -0.00220 0.00000 -0.00220 -3.13952 D248 0.00695 0.00003 0.00016 0.00000 0.00015 0.00710 D249 0.00203 0.00010 0.00241 0.00000 0.00241 0.00445 D250 -3.11813 0.00020 0.00272 0.00000 0.00272 -3.11541 D251 3.14095 -0.00003 0.00007 0.00000 0.00007 3.14101 D252 0.02079 0.00008 0.00037 0.00000 0.00037 0.02116 D253 -0.01060 0.00023 0.00575 0.00000 0.00575 -0.00485 D254 3.11758 0.00017 0.00558 0.00000 0.00558 3.12315 D255 3.11151 0.00013 0.00548 0.00000 0.00548 3.11699 D256 -0.04349 0.00007 0.00530 0.00000 0.00530 -0.03819 D257 0.01017 -0.00014 -0.00420 0.00000 -0.00420 0.00596 D258 3.11553 -0.00009 -0.00142 0.00000 -0.00142 3.11411 D259 -3.12017 -0.00008 -0.00404 0.00000 -0.00404 -3.12421 D260 -0.01480 -0.00003 -0.00126 0.00000 -0.00126 -0.01606 D261 -3.12629 0.00012 0.00216 0.00000 0.00216 -3.12413 D262 0.01380 0.00004 0.00022 0.00000 0.00022 0.01402 D263 0.00055 0.00005 0.00196 0.00000 0.00196 0.00251 D264 3.14064 -0.00003 0.00002 0.00000 0.00002 3.14065 D265 3.11607 0.00004 0.00281 0.00000 0.00281 3.11888 D266 -0.01787 0.00003 0.00242 0.00000 0.00242 -0.01545 D267 0.01897 -0.00002 -0.00058 0.00000 -0.00058 0.01839 D268 -3.11497 -0.00003 -0.00097 0.00000 -0.00097 -3.11594 D269 -0.00944 0.00005 0.00172 0.00000 0.00172 -0.00772 D270 3.13769 0.00000 -0.00006 0.00000 -0.00006 3.13763 D271 3.12458 0.00006 0.00211 0.00000 0.00211 3.12669 D272 -0.01148 0.00001 0.00033 0.00000 0.00033 -0.01115 D273 -0.00438 -0.00003 -0.00103 0.00000 -0.00103 -0.00541 D274 -3.14086 0.00001 -0.00045 0.00000 -0.00045 -3.14131 D275 3.13165 0.00002 0.00075 0.00000 0.00075 3.13240 D276 -0.00483 0.00005 0.00134 0.00000 0.00134 -0.00350 D277 0.00880 -0.00003 -0.00085 0.00000 -0.00085 0.00795 D278 -3.13129 0.00006 0.00110 0.00000 0.00110 -3.13019 D279 -3.13792 -0.00006 -0.00144 0.00000 -0.00144 -3.13935 D280 0.00518 0.00003 0.00051 0.00000 0.00051 0.00569 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.071997 0.001800 NO RMS Displacement 0.013273 0.001200 NO Predicted change in Energy=-4.497165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663069 -0.007900 -0.004294 2 6 0 -0.039963 1.198792 -0.208280 3 6 0 -1.447979 1.192096 -0.230846 4 6 0 -2.171446 0.018574 -0.003385 5 6 0 -1.470630 -1.165906 0.237098 6 6 0 -0.063459 -1.197650 0.217225 7 7 0 0.585191 -2.424726 0.465917 8 6 0 0.524211 -3.572020 -0.346510 9 6 0 -0.068593 -3.744954 -1.593465 10 6 0 0.040093 -4.994390 -2.192522 11 6 0 0.728525 -6.044801 -1.570469 12 6 0 1.321721 -5.863698 -0.328477 13 6 0 1.219509 -4.619026 0.295911 14 6 0 1.693017 -4.103099 1.561983 15 6 0 1.274855 -2.757573 1.643782 16 6 0 1.501790 -1.986824 2.777890 17 6 0 2.196441 -2.574318 3.828936 18 6 0 2.644360 -3.900200 3.755439 19 6 0 2.390919 -4.671935 2.629071 20 1 0 2.720129 -5.703377 2.581860 21 1 0 3.183819 -4.328609 4.591697 22 1 0 2.390859 -1.993276 4.722723 23 1 0 1.149967 -0.966621 2.845522 24 1 0 1.855240 -6.675582 0.151876 25 1 0 0.796773 -7.005993 -2.065714 26 1 0 -0.417242 -5.155157 -3.161687 27 1 0 -0.597524 -2.940488 -2.087650 28 6 0 -2.207775 -2.342881 0.578735 29 7 0 -2.810210 -3.278047 0.876065 30 7 0 -3.582669 0.028534 -0.016352 31 6 0 -4.409622 0.447631 1.034331 32 6 0 -4.059919 0.922069 2.294210 33 6 0 -5.092562 1.265071 3.159518 34 6 0 -6.435988 1.134537 2.780300 35 6 0 -6.775321 0.653315 1.522558 36 6 0 -5.756655 0.302678 0.634058 37 6 0 -5.744568 -0.224483 -0.714269 38 6 0 -4.390730 -0.382784 -1.084776 39 6 0 -4.017783 -0.862437 -2.336039 40 6 0 -5.034313 -1.196031 -3.223786 41 6 0 -6.384436 -1.051533 -2.874533 42 6 0 -6.746751 -0.565817 -1.624917 43 1 0 -7.791532 -0.451669 -1.360267 44 1 0 -7.151977 -1.320696 -3.590251 45 1 0 -4.774593 -1.574063 -4.205613 46 1 0 -2.977022 -0.972774 -2.613336 47 1 0 -7.815049 0.549480 1.234775 48 1 0 -7.216518 1.410718 3.479097 49 1 0 -4.850954 1.639308 4.147396 50 1 0 -3.024617 1.021230 2.595141 51 6 0 -2.162095 2.385972 -0.563003 52 7 0 -2.746108 3.335120 -0.852688 53 7 0 0.627360 2.423227 -0.421199 54 6 0 1.337031 2.789466 -1.577463 55 6 0 1.570444 2.059594 -2.737130 56 6 0 2.287519 2.676417 -3.755884 57 6 0 2.751538 3.992286 -3.626705 58 6 0 2.492253 4.724366 -2.475588 59 6 0 1.772040 4.125489 -1.440295 60 6 0 1.289286 4.601094 -0.162172 61 6 0 0.572191 3.540878 0.432284 62 6 0 -0.034647 3.676000 1.677082 63 6 0 0.083628 4.900717 2.323786 64 6 0 0.793990 5.963642 1.749792 65 6 0 1.400131 5.820351 0.509085 66 1 0 1.950308 6.642030 0.065585 67 1 0 0.868611 6.904881 2.281119 68 1 0 -0.384589 5.032217 3.292164 69 1 0 -0.583512 2.862631 2.133784 70 1 0 2.834241 5.748742 -2.384932 71 1 0 3.308498 4.444295 -4.438701 72 1 0 2.487173 2.126370 -4.667952 73 1 0 1.208017 1.047486 -2.848126 74 7 0 2.075844 -0.028428 -0.030068 75 6 0 2.867133 -0.663216 -1.004105 76 6 0 2.479907 -1.357088 -2.145835 77 6 0 3.479680 -1.867054 -2.965555 78 6 0 4.835753 -1.682711 -2.663743 79 6 0 5.216539 -0.973325 -1.533014 80 6 0 4.228254 -0.454550 -0.693862 81 6 0 4.271820 0.335038 0.516351 82 6 0 2.935639 0.585296 0.897537 83 6 0 2.631425 1.299528 2.051286 84 6 0 3.688185 1.783275 2.813338 85 6 0 5.020210 1.554624 2.442529 86 6 0 5.318614 0.827533 1.298346 87 1 0 6.348288 0.641004 1.016155 88 1 0 5.821488 1.945132 3.058497 89 1 0 3.473128 2.345701 3.714382 90 1 0 1.609187 1.471929 2.357006 91 1 0 6.264974 -0.819250 -1.305624 92 1 0 5.590943 -2.093021 -3.323524 93 1 0 3.200701 -2.415177 -3.857824 94 1 0 1.438041 -1.495940 -2.398531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532034 0.0437323 0.0332407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.4036049862 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.3855020392 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000615 -0.000371 -0.002224 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160571568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2750 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 7003. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-14 for 3908 3873. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49741707 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094586 0.000093683 -0.000029324 2 6 0.000112005 0.000002429 -0.000205383 3 6 -0.000056781 -0.000036408 0.000050308 4 6 0.000180069 0.000044356 -0.000016530 5 6 -0.000008584 0.000078858 0.000010055 6 6 0.000142728 0.000069050 0.000259040 7 7 -0.000211386 -0.000116413 0.000016526 8 6 -0.000171040 0.000094886 0.000010036 9 6 0.000055179 -0.000087382 -0.000027684 10 6 -0.000001379 0.000004331 0.000025682 11 6 0.000012215 -0.000010862 0.000002628 12 6 -0.000021108 0.000006035 0.000025118 13 6 0.000016766 -0.000014181 -0.000014687 14 6 -0.000000593 -0.000036035 0.000012023 15 6 0.000061539 -0.000028803 -0.000045162 16 6 -0.000028919 0.000041881 -0.000007778 17 6 0.000015459 0.000008997 0.000027692 18 6 -0.000002437 -0.000035546 0.000013337 19 6 -0.000000034 0.000003205 -0.000030555 20 1 -0.000010728 -0.000017694 0.000001676 21 1 -0.000010746 -0.000013040 -0.000002247 22 1 -0.000006352 -0.000013789 -0.000006848 23 1 -0.000023710 0.000063220 -0.000096398 24 1 0.000002593 -0.000016418 0.000006412 25 1 0.000001197 -0.000003654 0.000016701 26 1 0.000007434 -0.000009464 0.000014518 27 1 0.000029138 0.000010808 0.000005370 28 6 -0.000031746 -0.000006573 -0.000014833 29 7 -0.000008423 -0.000010705 0.000001767 30 7 -0.000174122 0.000060704 -0.000051294 31 6 0.000045303 0.000067753 0.000018196 32 6 0.000012687 -0.000020363 -0.000040430 33 6 0.000006307 -0.000007703 -0.000004438 34 6 -0.000007718 -0.000003155 -0.000003946 35 6 0.000003785 -0.000031002 -0.000009620 36 6 -0.000007162 0.000044998 -0.000006451 37 6 0.000012157 -0.000008438 0.000008214 38 6 0.000010609 -0.000140656 -0.000026858 39 6 0.000032946 0.000017620 0.000088147 40 6 0.000004249 0.000000868 0.000002198 41 6 -0.000005347 0.000004993 -0.000008754 42 6 0.000007118 0.000031318 0.000011507 43 1 0.000009831 0.000000921 -0.000002130 44 1 0.000007448 0.000000731 0.000005721 45 1 0.000003723 0.000005808 0.000009510 46 1 -0.000010632 0.000001956 0.000007212 47 1 0.000007347 -0.000000634 0.000000236 48 1 0.000003891 0.000004112 -0.000011829 49 1 -0.000001166 0.000001112 -0.000011414 50 1 -0.000002207 0.000003457 0.000000884 51 6 -0.000014295 -0.000001596 0.000044092 52 7 -0.000013424 0.000003829 0.000005151 53 7 -0.000187271 0.000000215 0.000171866 54 6 0.000073392 0.000029646 0.000109232 55 6 -0.000036536 -0.000002810 -0.000147318 56 6 0.000025897 -0.000029979 -0.000084874 57 6 -0.000021762 0.000059942 -0.000002349 58 6 0.000015679 0.000011750 0.000009873 59 6 0.000018217 -0.000067016 -0.000041937 60 6 0.000004755 0.000016472 -0.000004268 61 6 -0.000117686 -0.000023413 0.000032109 62 6 0.000118908 0.000036912 -0.000003827 63 6 0.000030788 -0.000020670 -0.000012828 64 6 -0.000015255 0.000003279 0.000003336 65 6 -0.000041443 0.000000075 -0.000018604 66 1 0.000002335 0.000018113 0.000000150 67 1 -0.000002410 0.000007427 -0.000007919 68 1 -0.000004408 -0.000005484 -0.000015679 69 1 -0.000053124 -0.000033576 -0.000040500 70 1 -0.000006178 0.000022811 -0.000012821 71 1 -0.000004467 0.000021905 0.000006831 72 1 0.000030928 -0.000003073 0.000003876 73 1 0.000000525 -0.000092298 -0.000017522 74 7 0.000008247 -0.000049840 0.000018687 75 6 0.000038148 0.000094069 0.000099643 76 6 -0.000029860 -0.000038893 -0.000043931 77 6 0.000038576 0.000044748 0.000042855 78 6 -0.000026373 -0.000026236 -0.000003017 79 6 0.000037515 -0.000071742 -0.000066903 80 6 0.000033960 -0.000068728 -0.000023528 81 6 0.000000900 0.000077293 0.000031413 82 6 0.000031499 -0.000123843 -0.000088197 83 6 -0.000026954 0.000028003 -0.000007749 84 6 0.000021221 -0.000032291 -0.000020781 85 6 -0.000015564 0.000001119 0.000018174 86 6 -0.000029868 0.000087851 0.000033599 87 1 -0.000014158 -0.000019948 0.000006081 88 1 -0.000009505 -0.000008571 -0.000014919 89 1 0.000000456 0.000002994 0.000000335 90 1 0.000039729 -0.000002818 -0.000006191 91 1 -0.000014644 0.000022564 -0.000008783 92 1 -0.000005628 0.000012271 0.000016911 93 1 0.000014125 -0.000006025 -0.000001352 94 1 0.000009019 0.000026389 0.000065467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259040 RMS 0.000050710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307721 RMS 0.000041150 Search for a local minimum. Step number 102 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -4.64D-05 DEPred=-4.50D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.4142D-01 1.7685D-01 Trust test= 1.03D+00 RLast= 5.90D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 ITU= -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 ITU= -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 ITU= -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 -1 Eigenvalues --- 0.00324 0.00399 0.00588 0.00683 0.00811 Eigenvalues --- 0.01005 0.01186 0.01219 0.01295 0.01417 Eigenvalues --- 0.01475 0.01563 0.01654 0.01714 0.01743 Eigenvalues --- 0.01783 0.01827 0.01829 0.01842 0.01876 Eigenvalues --- 0.01894 0.01903 0.01917 0.01931 0.01940 Eigenvalues --- 0.01942 0.01951 0.01974 0.01975 0.01987 Eigenvalues --- 0.02012 0.02049 0.02060 0.02063 0.02093 Eigenvalues --- 0.02098 0.02106 0.02116 0.02122 0.02124 Eigenvalues --- 0.02125 0.02127 0.02133 0.02138 0.02141 Eigenvalues --- 0.02144 0.02152 0.02152 0.02156 0.02156 Eigenvalues --- 0.02157 0.02157 0.02159 0.02160 0.02161 Eigenvalues --- 0.02162 0.02164 0.02169 0.02172 0.02174 Eigenvalues --- 0.02177 0.02184 0.02189 0.02192 0.02193 Eigenvalues --- 0.02194 0.02197 0.02199 0.02203 0.02203 Eigenvalues --- 0.02205 0.02208 0.02211 0.02214 0.02219 Eigenvalues --- 0.02236 0.02254 0.02279 0.02307 0.02359 Eigenvalues --- 0.02444 0.02503 0.02536 0.02755 0.02795 Eigenvalues --- 0.03233 0.03767 0.05023 0.05208 0.05647 Eigenvalues --- 0.06982 0.07442 0.09796 0.12696 0.14172 Eigenvalues --- 0.14936 0.15172 0.15352 0.15574 0.15802 Eigenvalues --- 0.15822 0.15922 0.15960 0.15967 0.15985 Eigenvalues --- 0.15991 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16020 0.16027 0.16072 0.16089 Eigenvalues --- 0.16530 0.19323 0.19791 0.20720 0.21401 Eigenvalues --- 0.21630 0.21805 0.21963 0.21980 0.21995 Eigenvalues --- 0.22001 0.22019 0.22170 0.22325 0.22413 Eigenvalues --- 0.22590 0.22600 0.22617 0.22650 0.22812 Eigenvalues --- 0.22906 0.22984 0.23641 0.23770 0.24121 Eigenvalues --- 0.24159 0.24343 0.24467 0.24511 0.24571 Eigenvalues --- 0.24682 0.24801 0.24940 0.24979 0.25032 Eigenvalues --- 0.25159 0.25336 0.25642 0.25832 0.26187 Eigenvalues --- 0.26757 0.27529 0.28996 0.31500 0.34438 Eigenvalues --- 0.34654 0.34982 0.35447 0.35551 0.35564 Eigenvalues --- 0.35565 0.35571 0.35573 0.35574 0.35580 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35586 Eigenvalues --- 0.35588 0.35591 0.35594 0.35600 0.35604 Eigenvalues --- 0.35604 0.35606 0.35610 0.35610 0.35610 Eigenvalues --- 0.35612 0.35686 0.35706 0.35754 0.35780 Eigenvalues --- 0.35819 0.35877 0.35988 0.36155 0.36251 Eigenvalues --- 0.36449 0.36727 0.37093 0.37248 0.38061 Eigenvalues --- 0.39070 0.39308 0.39690 0.39988 0.40702 Eigenvalues --- 0.40856 0.40886 0.41029 0.41335 0.41646 Eigenvalues --- 0.41844 0.42163 0.42482 0.42747 0.42789 Eigenvalues --- 0.42847 0.42857 0.42925 0.42951 0.43190 Eigenvalues --- 0.43322 0.43449 0.43675 0.43790 0.43915 Eigenvalues --- 0.44059 0.44254 0.44554 0.44567 0.44624 Eigenvalues --- 0.44662 0.44806 0.44858 0.45064 0.45262 Eigenvalues --- 0.45551 0.45947 0.46111 0.46175 0.46213 Eigenvalues --- 0.46312 0.46428 0.46469 0.46543 0.46665 Eigenvalues --- 0.46731 0.46935 0.46977 0.46995 0.47015 Eigenvalues --- 0.47056 0.47141 0.47203 0.47357 0.47414 Eigenvalues --- 0.47449 0.47593 0.47686 0.48010 0.48244 Eigenvalues --- 0.48917 0.50039 0.52124 0.61716 1.27356 Eigenvalues --- 1.34642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.89940268D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 42 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30107 0.00000 0.00000 0.00000 0.50928 En-DIIS coefs: 0.04636 0.00000 0.00000 0.11701 0.02628 Iteration 1 RMS(Cart)= 0.00324331 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 -0.00019 -0.00029 0.00000 -0.00029 2.66682 R2 2.66741 -0.00016 0.00008 0.00000 0.00008 2.66749 R3 2.67048 -0.00010 0.00009 0.00000 0.00009 2.67057 R4 2.66114 -0.00003 -0.00010 0.00000 -0.00010 2.66103 R5 2.66572 0.00002 0.00020 0.00000 0.00020 2.66591 R6 2.64041 0.00008 0.00002 0.00000 0.00002 2.64043 R7 2.70279 -0.00000 0.00003 0.00000 0.00003 2.70283 R8 2.64019 0.00014 0.00023 0.00000 0.00023 2.64042 R9 2.66700 -0.00004 -0.00018 0.00000 -0.00018 2.66683 R10 2.66011 0.00004 -0.00000 0.00000 -0.00000 2.66011 R11 2.70262 -0.00000 0.00001 0.00000 0.00001 2.70262 R12 2.66465 0.00029 0.00046 0.00000 0.00046 2.66511 R13 2.65911 0.00003 0.00007 0.00000 0.00007 2.65918 R14 2.65491 0.00016 0.00028 0.00000 0.00028 2.65518 R15 2.62952 0.00006 0.00013 0.00000 0.00013 2.62965 R16 2.66737 0.00001 -0.00000 0.00000 -0.00000 2.66737 R17 2.62650 0.00002 0.00002 0.00000 0.00002 2.62652 R18 2.04506 0.00002 0.00009 0.00000 0.00009 2.04515 R19 2.64848 -0.00001 0.00001 0.00000 0.00001 2.64849 R20 2.04779 0.00001 0.00003 0.00000 0.00003 2.04782 R21 2.62340 0.00001 0.00001 0.00000 0.00001 2.62341 R22 2.04738 0.00001 0.00003 0.00000 0.00003 2.04741 R23 2.63853 0.00004 0.00006 0.00000 0.00006 2.63859 R24 2.04801 0.00001 0.00004 0.00000 0.00004 2.04805 R25 2.73412 -0.00001 -0.00003 0.00000 -0.00003 2.73409 R26 2.66712 0.00009 0.00013 0.00000 0.00013 2.66725 R27 2.63840 0.00002 0.00003 0.00000 0.00003 2.63843 R28 2.62648 0.00017 0.00012 0.00000 0.00012 2.62661 R29 2.62692 0.00002 0.00004 0.00000 0.00004 2.62695 R30 2.04332 0.00006 0.00010 0.00000 0.00010 2.04342 R31 2.64831 0.00002 0.00003 0.00000 0.00003 2.64834 R32 2.04777 0.00000 0.00002 0.00000 0.00002 2.04779 R33 2.62428 -0.00004 -0.00005 0.00000 -0.00005 2.62423 R34 2.04744 0.00001 0.00004 0.00000 0.00004 2.04747 R35 2.04796 0.00002 0.00005 0.00000 0.00005 2.04801 R36 2.17595 0.00000 0.00006 0.00000 0.00006 2.17601 R37 2.64793 0.00008 0.00017 0.00000 0.00017 2.64810 R38 2.64810 0.00014 0.00021 0.00000 0.00021 2.64831 R39 2.62847 0.00004 0.00009 0.00000 0.00009 2.62856 R40 2.66962 -0.00000 -0.00001 0.00000 -0.00001 2.66961 R41 2.62717 0.00001 0.00002 0.00000 0.00002 2.62718 R42 2.04601 0.00000 0.00001 0.00000 0.00001 2.04602 R43 2.64942 -0.00001 0.00000 0.00000 0.00000 2.64942 R44 2.04783 0.00001 0.00003 0.00000 0.00003 2.04786 R45 2.62436 0.00001 0.00002 0.00000 0.00002 2.62438 R46 2.04738 0.00001 0.00003 0.00000 0.00003 2.04742 R47 2.63890 0.00002 0.00003 0.00000 0.00003 2.63893 R48 2.04810 0.00001 0.00003 0.00000 0.00003 2.04812 R49 2.73588 0.00001 0.00003 0.00000 0.00003 2.73591 R50 2.66927 0.00004 0.00005 0.00000 0.00005 2.66933 R51 2.63897 0.00001 0.00002 0.00000 0.00002 2.63899 R52 2.62856 0.00009 0.00013 0.00000 0.00013 2.62869 R53 2.62714 0.00001 0.00001 0.00000 0.00001 2.62715 R54 2.04602 0.00001 0.00004 0.00000 0.00004 2.04606 R55 2.64945 -0.00000 0.00001 0.00000 0.00001 2.64947 R56 2.04785 0.00001 0.00003 0.00000 0.00003 2.04787 R57 2.62443 -0.00001 -0.00001 0.00000 -0.00001 2.62442 R58 2.04739 0.00001 0.00003 0.00000 0.00003 2.04742 R59 2.04810 0.00001 0.00003 0.00000 0.00003 2.04813 R60 2.17595 -0.00000 0.00005 0.00000 0.00005 2.17601 R61 2.65553 -0.00017 -0.00015 0.00000 -0.00015 2.65537 R62 2.65950 -0.00000 -0.00002 0.00000 -0.00002 2.65947 R63 2.62667 -0.00015 -0.00024 0.00000 -0.00024 2.62643 R64 2.66780 -0.00002 -0.00001 0.00000 -0.00001 2.66779 R65 2.62701 -0.00003 -0.00003 0.00000 -0.00003 2.62698 R66 2.04233 0.00009 0.00010 0.00000 0.00010 2.04243 R67 2.64799 0.00009 0.00014 0.00000 0.00014 2.64813 R68 2.04779 0.00000 0.00003 0.00000 0.00003 2.04781 R69 2.62409 -0.00000 0.00001 0.00000 0.00001 2.62411 R70 2.04741 0.00002 0.00004 0.00000 0.00004 2.04746 R71 2.63831 -0.00000 0.00004 0.00000 0.00004 2.63835 R72 2.04800 0.00002 0.00006 0.00000 0.00006 2.04806 R73 2.73381 0.00001 -0.00003 0.00000 -0.00003 2.73377 R74 2.66690 -0.00001 -0.00004 0.00000 -0.00004 2.66686 R75 2.63849 0.00002 0.00005 0.00000 0.00005 2.63854 R76 2.62939 0.00006 0.00011 0.00000 0.00011 2.62950 R77 2.62675 0.00000 -0.00001 0.00000 -0.00001 2.62674 R78 2.04527 0.00001 0.00007 0.00000 0.00007 2.04534 R79 2.64824 0.00004 0.00010 0.00000 0.00010 2.64834 R80 2.04778 0.00001 0.00002 0.00000 0.00002 2.04780 R81 2.62345 0.00002 0.00002 0.00000 0.00002 2.62347 R82 2.04737 0.00001 0.00003 0.00000 0.00003 2.04740 R83 2.04802 0.00001 0.00004 0.00000 0.00004 2.04806 R84 2.65763 -0.00001 0.00010 0.00000 0.00010 2.65773 R85 2.65663 0.00000 0.00009 0.00000 0.00009 2.65672 R86 2.62866 0.00003 0.00003 0.00000 0.00003 2.62868 R87 2.66742 -0.00002 -0.00008 0.00000 -0.00008 2.66734 R88 2.62635 -0.00001 -0.00002 0.00000 -0.00002 2.62633 R89 2.04285 0.00002 0.00007 0.00000 0.00007 2.04291 R90 2.64832 0.00003 0.00005 0.00000 0.00005 2.64837 R91 2.04790 0.00000 0.00001 0.00000 0.00001 2.04791 R92 2.62310 0.00002 0.00002 0.00000 0.00002 2.62312 R93 2.04752 0.00001 0.00002 0.00000 0.00002 2.04755 R94 2.63887 -0.00002 -0.00006 0.00000 -0.00006 2.63880 R95 2.04812 0.00002 0.00007 0.00000 0.00007 2.04818 R96 2.73192 0.00003 0.00001 0.00000 0.00001 2.73194 R97 2.66801 0.00000 0.00002 0.00000 0.00002 2.66802 R98 2.63875 0.00003 0.00006 0.00000 0.00006 2.63882 R99 2.62788 0.00002 0.00007 0.00000 0.00007 2.62795 R100 2.62630 0.00001 0.00001 0.00000 0.00001 2.62631 R101 2.04244 0.00004 0.00012 0.00000 0.00012 2.04256 R102 2.64836 0.00004 0.00006 0.00000 0.00006 2.64842 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0.00000 -0.00025 0.01053 D186 -3.11978 -0.00002 -0.00029 0.00000 -0.00029 -3.12007 D187 3.14063 -0.00001 -0.00036 0.00000 -0.00036 3.14028 D188 0.01007 -0.00001 -0.00040 0.00000 -0.00040 0.00967 D189 0.01238 -0.00001 -0.00026 0.00000 -0.00026 0.01212 D190 -3.08947 -0.00001 -0.00022 0.00000 -0.00022 -3.08968 D191 -3.14022 -0.00001 -0.00021 0.00000 -0.00021 -3.14043 D192 0.04112 -0.00001 -0.00018 0.00000 -0.00018 0.04094 D193 -0.00443 -0.00001 -0.00013 0.00000 -0.00013 -0.00456 D194 -3.13919 -0.00001 0.00023 0.00000 0.00023 -3.13895 D195 3.10098 -0.00001 -0.00016 0.00000 -0.00016 3.10082 D196 -0.03378 -0.00001 0.00020 0.00000 0.00020 -0.03358 D197 0.02541 -0.00001 0.00049 0.00000 0.00049 0.02590 D198 -3.13410 0.00001 0.00099 0.00000 0.00099 -3.13311 D199 -3.12190 -0.00001 0.00019 0.00000 0.00019 -3.12171 D200 0.00177 0.00001 0.00069 0.00000 0.00069 0.00245 D201 3.12921 -0.00000 -0.00083 0.00000 -0.00083 3.12838 D202 -0.01063 0.00001 -0.00040 0.00000 -0.00040 -0.01104 D203 -0.00488 -0.00001 -0.00043 0.00000 -0.00043 -0.00531 D204 3.13846 0.00000 -0.00000 0.00000 -0.00000 3.13846 D205 3.12303 0.00001 0.00010 0.00000 0.00010 3.12313 D206 -0.02054 0.00005 0.00104 0.00000 0.00104 -0.01950 D207 0.00345 -0.00001 -0.00051 0.00000 -0.00051 0.00294 D208 -3.14012 0.00003 0.00043 0.00000 0.00043 -3.13969 D209 -0.00561 0.00000 0.00010 0.00000 0.00010 -0.00550 D210 3.13624 0.00001 0.00031 0.00000 0.00031 3.13655 D211 3.13794 -0.00003 -0.00083 0.00000 -0.00083 3.13711 D212 -0.00340 -0.00002 -0.00062 0.00000 -0.00062 -0.00402 D213 0.00257 -0.00000 0.00013 0.00000 0.00013 0.00270 D214 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13976 D215 -3.13928 -0.00001 -0.00007 0.00000 -0.00007 -3.13935 D216 0.00160 -0.00001 -0.00022 0.00000 -0.00022 0.00137 D217 0.00280 0.00000 0.00003 0.00000 0.00003 0.00283 D218 -3.14055 -0.00001 -0.00039 0.00000 -0.00039 -3.14095 D219 -3.13808 0.00000 0.00019 0.00000 0.00019 -3.13789 D220 0.00176 -0.00001 -0.00024 0.00000 -0.00024 0.00151 D221 0.03651 0.00002 0.00092 0.00000 0.00092 0.03743 D222 3.13481 0.00003 0.00174 0.00000 0.00174 3.13655 D223 -3.09660 0.00002 -0.00014 0.00000 -0.00014 -3.09674 D224 0.00170 0.00003 0.00068 0.00000 0.00068 0.00238 D225 -3.13783 0.00001 -0.00081 0.00000 -0.00081 -3.13865 D226 0.04080 -0.00001 -0.00161 0.00000 -0.00161 0.03919 D227 -0.00481 0.00001 0.00026 0.00000 0.00026 -0.00455 D228 -3.10936 -0.00001 -0.00054 0.00000 -0.00054 -3.10991 D229 3.11602 0.00002 0.00078 0.00000 0.00078 3.11681 D230 -0.02010 0.00004 0.00140 0.00000 0.00140 -0.01870 D231 0.02248 0.00000 -0.00013 0.00000 -0.00013 0.02235 D232 -3.11364 0.00003 0.00049 0.00000 0.00049 -3.11316 D233 -3.12306 -0.00004 -0.00126 0.00000 -0.00126 -3.12432 D234 0.00196 -0.00006 -0.00132 0.00000 -0.00132 0.00064 D235 -0.02061 -0.00002 -0.00050 0.00000 -0.00050 -0.02111 D236 3.10441 -0.00004 -0.00056 0.00000 -0.00056 3.10385 D237 -0.00891 0.00002 0.00066 0.00000 0.00066 -0.00825 D238 3.13651 0.00001 0.00012 0.00000 0.00012 3.13664 D239 3.12728 -0.00001 0.00005 0.00000 0.00005 3.12732 D240 -0.01049 -0.00002 -0.00049 0.00000 -0.00049 -0.01097 D241 -0.00670 -0.00002 -0.00055 0.00000 -0.00055 -0.00725 D242 -3.14154 0.00000 -0.00009 0.00000 -0.00009 3.14155 D243 3.13105 -0.00001 -0.00002 0.00000 -0.00002 3.13103 D244 -0.00379 0.00001 0.00044 0.00000 0.00044 -0.00335 D245 0.00884 -0.00000 -0.00011 0.00000 -0.00011 0.00874 D246 -3.12771 0.00003 0.00050 0.00000 0.00050 -3.12721 D247 -3.13952 -0.00002 -0.00056 0.00000 -0.00056 -3.14009 D248 0.00710 0.00001 0.00004 0.00000 0.00004 0.00715 D249 0.00445 0.00002 0.00062 0.00000 0.00062 0.00506 D250 -3.11541 0.00005 0.00069 0.00000 0.00069 -3.11472 D251 3.14101 -0.00001 0.00001 0.00000 0.00001 3.14103 D252 0.02116 0.00002 0.00008 0.00000 0.00008 0.02124 D253 -0.00485 0.00006 0.00145 0.00000 0.00145 -0.00339 D254 3.12315 0.00004 0.00143 0.00000 0.00143 3.12459 D255 3.11699 0.00004 0.00139 0.00000 0.00139 3.11839 D256 -0.03819 0.00002 0.00137 0.00000 0.00137 -0.03682 D257 0.00596 -0.00004 -0.00106 0.00000 -0.00106 0.00490 D258 3.11411 -0.00002 -0.00033 0.00000 -0.00033 3.11378 D259 -3.12421 -0.00003 -0.00104 0.00000 -0.00104 -3.12525 D260 -0.01606 -0.00001 -0.00031 0.00000 -0.00031 -0.01638 D261 -3.12413 0.00003 0.00052 0.00000 0.00052 -3.12360 D262 0.01402 0.00001 0.00002 0.00000 0.00002 0.01404 D263 0.00251 0.00002 0.00050 0.00000 0.00050 0.00301 D264 3.14065 -0.00001 0.00000 0.00000 0.00000 3.14065 D265 3.11888 0.00002 0.00073 0.00000 0.00073 3.11961 D266 -0.01545 0.00002 0.00063 0.00000 0.00063 -0.01482 D267 0.01839 -0.00000 -0.00016 0.00000 -0.00016 0.01822 D268 -3.11594 -0.00000 -0.00026 0.00000 -0.00026 -3.11620 D269 -0.00772 0.00001 0.00045 0.00000 0.00045 -0.00727 D270 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D271 3.12669 0.00001 0.00054 0.00000 0.00054 3.12723 D272 -0.01115 0.00000 0.00010 0.00000 0.00010 -0.01105 D273 -0.00541 -0.00001 -0.00026 0.00000 -0.00026 -0.00567 D274 -3.14131 0.00000 -0.00011 0.00000 -0.00011 -3.14142 D275 3.13240 0.00000 0.00019 0.00000 0.00019 3.13259 D276 -0.00350 0.00001 0.00034 0.00000 0.00034 -0.00316 D277 0.00795 -0.00001 -0.00022 0.00000 -0.00022 0.00773 D278 -3.13019 0.00002 0.00028 0.00000 0.00028 -3.12991 D279 -3.13935 -0.00002 -0.00037 0.00000 -0.00037 -3.13973 D280 0.00569 0.00001 0.00013 0.00000 0.00013 0.00582 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.017700 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-2.630549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663474 -0.006833 -0.004119 2 6 0 -0.040540 1.199196 -0.207595 3 6 0 -1.448473 1.191050 -0.231466 4 6 0 -2.170893 0.016933 -0.003690 5 6 0 -1.468895 -1.167092 0.236294 6 6 0 -0.061708 -1.197744 0.215849 7 7 0 0.588848 -2.424318 0.463401 8 6 0 0.528336 -3.571190 -0.349722 9 6 0 -0.066315 -3.744346 -1.595846 10 6 0 0.042781 -4.993381 -2.195693 11 6 0 0.732981 -6.043453 -1.575023 12 6 0 1.327341 -5.862433 -0.333572 13 6 0 1.224695 -4.618159 0.291605 14 6 0 1.698232 -4.102842 1.557898 15 6 0 1.279084 -2.757630 1.640975 16 6 0 1.506246 -1.987593 2.775601 17 6 0 2.201582 -2.575692 3.825881 18 6 0 2.650210 -3.901284 3.751191 19 6 0 2.396868 -4.672179 2.624259 20 1 0 2.726736 -5.703393 2.576043 21 1 0 3.190290 -4.330071 4.586880 22 1 0 2.396087 -1.995317 4.720094 23 1 0 1.154139 -0.967513 2.844432 24 1 0 1.861789 -6.674239 0.145927 25 1 0 0.801472 -7.004361 -2.070817 26 1 0 -0.415881 -5.154223 -3.164239 27 1 0 -0.596900 -2.940239 -2.088950 28 6 0 -2.204687 -2.345059 0.577437 29 7 0 -2.805715 -3.281318 0.874295 30 7 0 -3.582038 0.025942 -0.015683 31 6 0 -4.408627 0.442885 1.036260 32 6 0 -4.058410 0.917024 2.296163 33 6 0 -5.090736 1.257418 3.162892 34 6 0 -6.434342 1.124658 2.785081 35 6 0 -6.774173 0.643844 1.527307 36 6 0 -5.755838 0.295939 0.637333 37 6 0 -5.744361 -0.230301 -0.711374 38 6 0 -4.390664 -0.386521 -1.083386 39 6 0 -4.018437 -0.864599 -2.335540 40 6 0 -5.035497 -1.198826 -3.222452 41 6 0 -6.385443 -1.056295 -2.871686 42 6 0 -6.747069 -0.572016 -1.621317 43 1 0 -7.791734 -0.459366 -1.355508 44 1 0 -7.153398 -1.325822 -3.586848 45 1 0 -4.776348 -1.575607 -4.204927 46 1 0 -2.977822 -0.973177 -2.614162 47 1 0 -7.814039 0.538317 1.240585 48 1 0 -7.214605 1.398769 3.485015 49 1 0 -4.848725 1.631367 4.150799 50 1 0 -3.022961 1.017969 2.596009 51 6 0 -2.163467 2.384034 -0.565015 52 7 0 -2.747775 3.332509 -0.856420 53 7 0 0.626551 2.423865 -0.420584 54 6 0 1.333478 2.791526 -1.577979 55 6 0 1.568498 2.061022 -2.736773 56 6 0 2.282398 2.679346 -3.756825 57 6 0 2.742263 3.996932 -3.629484 58 6 0 2.481932 4.729206 -2.478719 59 6 0 1.764678 4.128917 -1.442165 60 6 0 1.281987 4.604001 -0.163844 61 6 0 0.568583 3.542079 0.431953 62 6 0 -0.038351 3.676493 1.676847 63 6 0 0.076619 4.902074 2.322494 64 6 0 0.783746 5.966587 1.747320 65 6 0 1.389745 5.824100 0.506439 66 1 0 1.937087 6.647157 0.061936 67 1 0 0.855835 6.908500 2.277831 68 1 0 -0.391470 5.032988 3.291025 69 1 0 -0.584069 2.861621 2.134730 70 1 0 2.820845 5.754741 -2.389239 71 1 0 3.296672 4.450100 -4.442608 72 1 0 2.482606 2.129107 -4.668671 73 1 0 1.209265 1.047586 -2.846528 74 7 0 2.076338 -0.025582 -0.028963 75 6 0 2.869094 -0.659433 -1.002491 76 6 0 2.483954 -1.353087 -2.145075 77 6 0 3.485075 -1.862766 -2.963308 78 6 0 4.840668 -1.679052 -2.658838 79 6 0 5.219393 -0.970010 -1.527187 80 6 0 4.229675 -0.450911 -0.689984 81 6 0 4.271499 0.339071 0.520043 82 6 0 2.934737 0.588116 0.900021 83 6 0 2.628987 1.302084 2.053574 84 6 0 3.684722 1.786536 2.816609 85 6 0 5.017294 1.559342 2.446760 86 6 0 5.317306 0.832734 1.302682 87 1 0 6.347374 0.647052 1.021276 88 1 0 5.817699 1.950493 3.063487 89 1 0 3.468418 2.348751 3.717492 90 1 0 1.606303 1.473842 2.358385 91 1 0 6.267435 -0.815927 -1.297833 92 1 0 5.597041 -2.089156 -3.317411 93 1 0 3.207422 -2.410568 -3.856194 94 1 0 1.442535 -1.491576 -2.399952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531900 0.0437372 0.0332377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.1176358506 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0995332158 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000095 -0.000570 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160966875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 6876. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2757 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5756. Iteration 1 A^-1*A deviation from orthogonality is 8.83D-15 for 5972 5936. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49741978 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029585 0.000017632 -0.000059297 2 6 -0.000010376 -0.000017766 -0.000021474 3 6 -0.000021006 0.000005177 -0.000022109 4 6 0.000085834 0.000010112 -0.000037687 5 6 -0.000002382 0.000034702 0.000047313 6 6 0.000009670 0.000074962 0.000122825 7 7 -0.000080852 -0.000055616 0.000018096 8 6 -0.000054692 0.000040401 0.000014265 9 6 0.000008563 -0.000020110 0.000001232 10 6 0.000003260 0.000004557 0.000007919 11 6 0.000008144 -0.000004971 0.000002707 12 6 -0.000010107 0.000000468 0.000011673 13 6 0.000006473 0.000001561 0.000000240 14 6 -0.000000850 -0.000004777 -0.000000154 15 6 0.000041925 -0.000005569 -0.000005558 16 6 -0.000006351 0.000014256 -0.000003954 17 6 0.000002291 0.000007832 0.000011708 18 6 -0.000005074 -0.000013759 0.000010988 19 6 0.000001338 -0.000004557 -0.000013069 20 1 -0.000003684 -0.000001334 0.000006936 21 1 0.000001331 -0.000004605 0.000004182 22 1 -0.000002347 -0.000010598 0.000001080 23 1 -0.000021457 0.000017174 -0.000052717 24 1 0.000004655 -0.000001176 0.000008480 25 1 -0.000000259 0.000005103 0.000009433 26 1 0.000000524 0.000001261 0.000005281 27 1 0.000001298 -0.000003774 -0.000006244 28 6 0.000019155 -0.000058434 -0.000036200 29 7 -0.000037489 0.000056136 0.000017485 30 7 -0.000058626 -0.000018072 0.000004774 31 6 0.000015617 0.000077570 0.000016255 32 6 0.000009345 -0.000027219 -0.000008381 33 6 0.000001502 -0.000002804 -0.000004355 34 6 -0.000004040 -0.000005811 -0.000002647 35 6 0.000001804 -0.000007828 -0.000002845 36 6 -0.000009427 0.000018933 -0.000010324 37 6 -0.000002046 -0.000008514 0.000007407 38 6 0.000015413 -0.000064826 -0.000016915 39 6 0.000020489 0.000027128 0.000036228 40 6 0.000004182 0.000005383 0.000005319 41 6 -0.000004059 0.000001561 -0.000003171 42 6 0.000005049 0.000007771 -0.000001488 43 1 -0.000000960 0.000003185 -0.000000486 44 1 -0.000000418 0.000005339 -0.000000246 45 1 0.000002942 0.000004955 -0.000001725 46 1 0.000001583 0.000002596 0.000000062 47 1 -0.000002315 -0.000001377 -0.000002476 48 1 -0.000002773 -0.000000158 -0.000002568 49 1 -0.000000149 -0.000004749 -0.000001021 50 1 0.000000651 -0.000002780 0.000001458 51 6 0.000016910 0.000052225 0.000045612 52 7 -0.000037761 -0.000053087 -0.000025117 53 7 0.000024943 0.000045829 0.000033912 54 6 0.000013796 -0.000018228 0.000003456 55 6 -0.000007247 0.000014941 -0.000033719 56 6 0.000000629 -0.000006652 -0.000018983 57 6 0.000004034 0.000021369 -0.000003849 58 6 0.000005796 0.000009915 -0.000001104 59 6 -0.000009191 -0.000039780 -0.000000534 60 6 0.000011290 0.000016585 -0.000003015 61 6 -0.000060855 -0.000010563 -0.000000093 62 6 0.000042852 0.000010443 -0.000011737 63 6 0.000008616 -0.000007261 -0.000005794 64 6 -0.000000726 0.000000204 0.000000321 65 6 -0.000013436 0.000000489 -0.000013433 66 1 0.000003851 0.000001299 -0.000006348 67 1 -0.000003792 -0.000004152 -0.000007602 68 1 -0.000005299 -0.000003082 -0.000006087 69 1 -0.000034431 0.000000513 -0.000014255 70 1 -0.000000306 0.000002221 -0.000008039 71 1 -0.000001679 0.000003888 -0.000004038 72 1 0.000008222 0.000006585 -0.000001549 73 1 -0.000006821 -0.000037615 -0.000021015 74 7 0.000003883 -0.000069315 0.000063283 75 6 0.000013485 0.000021068 0.000000478 76 6 0.000030382 -0.000017930 -0.000025383 77 6 0.000014070 0.000008764 0.000010232 78 6 -0.000003994 -0.000001517 0.000002010 79 6 -0.000003186 -0.000023563 -0.000007535 80 6 -0.000006669 0.000002590 -0.000004373 81 6 0.000005747 0.000009902 0.000007817 82 6 0.000010475 -0.000049108 -0.000039744 83 6 0.000007597 0.000016068 0.000002444 84 6 0.000009208 -0.000010533 -0.000003045 85 6 -0.000010616 -0.000003649 0.000010156 86 6 0.000001972 0.000032013 0.000002186 87 1 0.000001891 -0.000006719 0.000003310 88 1 0.000000015 -0.000005427 -0.000002370 89 1 -0.000001171 -0.000004199 -0.000000215 90 1 -0.000001243 -0.000019625 0.000000529 91 1 0.000003712 0.000005308 -0.000002806 92 1 0.000003730 0.000001665 0.000004406 93 1 -0.000000465 0.000002959 0.000003159 94 1 0.000000898 0.000010592 0.000022237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122825 RMS 0.000022331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165739 RMS 0.000021465 Search for a local minimum. Step number 103 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -2.70D-06 DEPred=-2.63D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 2.3784D-01 4.4230D-02 Trust test= 1.03D+00 RLast= 1.47D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 ITU= 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 ITU= 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 1 Eigenvalues --- 0.00001 0.00402 0.00418 0.00572 0.00750 Eigenvalues --- 0.00867 0.01062 0.01194 0.01260 0.01332 Eigenvalues --- 0.01495 0.01569 0.01636 0.01695 0.01736 Eigenvalues --- 0.01767 0.01799 0.01811 0.01848 0.01859 Eigenvalues --- 0.01873 0.01902 0.01909 0.01924 0.01933 Eigenvalues --- 0.01944 0.01949 0.01966 0.01970 0.01980 Eigenvalues --- 0.02005 0.02027 0.02044 0.02054 0.02076 Eigenvalues --- 0.02091 0.02102 0.02110 0.02117 0.02122 Eigenvalues --- 0.02124 0.02126 0.02128 0.02133 0.02141 Eigenvalues --- 0.02143 0.02149 0.02153 0.02153 0.02156 Eigenvalues --- 0.02156 0.02157 0.02157 0.02159 0.02160 Eigenvalues --- 0.02161 0.02163 0.02165 0.02169 0.02171 Eigenvalues --- 0.02172 0.02179 0.02188 0.02190 0.02193 Eigenvalues --- 0.02194 0.02196 0.02196 0.02200 0.02201 Eigenvalues --- 0.02203 0.02205 0.02210 0.02212 0.02220 Eigenvalues --- 0.02225 0.02251 0.02258 0.02311 0.02341 Eigenvalues --- 0.02406 0.02471 0.02497 0.02673 0.02742 Eigenvalues --- 0.03191 0.03761 0.05112 0.05209 0.05634 Eigenvalues --- 0.06220 0.07362 0.09056 0.11000 0.13694 Eigenvalues --- 0.14810 0.15019 0.15403 0.15527 0.15790 Eigenvalues --- 0.15844 0.15915 0.15931 0.15963 0.15985 Eigenvalues --- 0.15993 0.15994 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16015 0.16019 0.16031 0.16060 0.16099 Eigenvalues --- 0.16518 0.18846 0.19165 0.20136 0.21069 Eigenvalues --- 0.21805 0.21831 0.21958 0.21979 0.21991 Eigenvalues --- 0.22001 0.22023 0.22054 0.22308 0.22375 Eigenvalues --- 0.22534 0.22600 0.22609 0.22646 0.22831 Eigenvalues --- 0.22882 0.22994 0.23522 0.23740 0.24045 Eigenvalues --- 0.24090 0.24344 0.24433 0.24493 0.24560 Eigenvalues --- 0.24632 0.24766 0.24823 0.24951 0.24992 Eigenvalues --- 0.25168 0.25180 0.25534 0.25590 0.26080 Eigenvalues --- 0.26371 0.26859 0.29347 0.31443 0.33997 Eigenvalues --- 0.34446 0.34991 0.35256 0.35497 0.35563 Eigenvalues --- 0.35566 0.35572 0.35572 0.35578 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35585 0.35586 Eigenvalues --- 0.35586 0.35589 0.35592 0.35600 0.35603 Eigenvalues --- 0.35604 0.35608 0.35609 0.35610 0.35610 Eigenvalues --- 0.35610 0.35635 0.35705 0.35716 0.35763 Eigenvalues --- 0.35830 0.35875 0.36005 0.36095 0.36215 Eigenvalues --- 0.36475 0.36701 0.37009 0.37157 0.38149 Eigenvalues --- 0.38409 0.39209 0.39745 0.39890 0.40699 Eigenvalues --- 0.40791 0.40881 0.41101 0.41284 0.41610 Eigenvalues --- 0.41866 0.42106 0.42430 0.42663 0.42768 Eigenvalues --- 0.42837 0.42855 0.42927 0.42947 0.43116 Eigenvalues --- 0.43314 0.43405 0.43652 0.43764 0.43945 Eigenvalues --- 0.44042 0.44244 0.44435 0.44550 0.44622 Eigenvalues --- 0.44654 0.44696 0.44883 0.45014 0.45248 Eigenvalues --- 0.45488 0.45731 0.46034 0.46108 0.46225 Eigenvalues --- 0.46310 0.46376 0.46431 0.46558 0.46677 Eigenvalues --- 0.46732 0.46946 0.46982 0.46992 0.47010 Eigenvalues --- 0.47053 0.47154 0.47231 0.47388 0.47407 Eigenvalues --- 0.47431 0.47617 0.47645 0.47965 0.48271 Eigenvalues --- 0.49111 0.49966 0.52583 0.61035 1.25527 Eigenvalues --- 1.34640 Eigenvalue 1 is 7.81D-06 Eigenvector: D11 D40 D12 D38 D88 1 -0.23146 -0.23139 -0.22656 -0.18090 -0.16572 D31 D266 D9 D29 D10 1 -0.16280 0.16080 -0.15558 -0.15439 -0.15067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.55434228D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96114 0.00000 -0.69705 0.48186 0.25405 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01219846 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66682 -0.00006 0.00030 -0.00048 -0.00017 2.66665 R2 2.66749 -0.00017 -0.00167 0.00109 -0.00059 2.66690 R3 2.67057 -0.00008 -0.00029 0.00020 -0.00009 2.67049 R4 2.66103 0.00000 -0.00056 0.00037 -0.00018 2.66086 R5 2.66591 -0.00001 -0.00164 0.00159 -0.00004 2.66587 R6 2.64043 0.00005 0.00032 -0.00008 0.00025 2.64068 R7 2.70283 -0.00001 -0.00065 0.00061 -0.00004 2.70278 R8 2.64042 0.00004 0.00019 -0.00006 0.00013 2.64055 R9 2.66683 -0.00001 0.00179 -0.00204 -0.00025 2.66658 R10 2.66011 0.00002 -0.00091 0.00095 0.00003 2.66014 R11 2.70262 -0.00000 -0.00038 0.00045 0.00007 2.70269 R12 2.66511 0.00008 -0.00134 0.00198 0.00063 2.66574 R13 2.65918 -0.00001 -0.00128 0.00104 -0.00024 2.65893 R14 2.65518 0.00006 -0.00108 0.00141 0.00032 2.65551 R15 2.62965 0.00000 -0.00127 0.00125 -0.00002 2.62963 R16 2.66737 -0.00000 0.00007 -0.00012 -0.00006 2.66731 R17 2.62652 -0.00000 0.00005 -0.00005 -0.00001 2.62652 R18 2.04515 -0.00001 -0.00018 0.00006 -0.00012 2.04503 R19 2.64849 -0.00001 -0.00020 0.00016 -0.00004 2.64845 R20 2.04782 0.00000 -0.00019 0.00017 -0.00002 2.04781 R21 2.62341 -0.00000 0.00012 -0.00012 -0.00001 2.62340 R22 2.04741 -0.00000 -0.00016 0.00014 -0.00002 2.04739 R23 2.63859 0.00001 -0.00046 0.00050 0.00004 2.63863 R24 2.04805 -0.00000 -0.00019 0.00015 -0.00004 2.04801 R25 2.73409 -0.00000 0.00002 -0.00016 -0.00014 2.73395 R26 2.66725 0.00002 -0.00039 0.00060 0.00021 2.66746 R27 2.63843 0.00001 -0.00016 0.00017 0.00001 2.63844 R28 2.62661 0.00008 -0.00080 0.00129 0.00048 2.62709 R29 2.62695 -0.00000 -0.00016 0.00013 -0.00003 2.62692 R30 2.04342 0.00001 -0.00102 0.00101 -0.00001 2.04341 R31 2.64834 -0.00000 -0.00020 0.00014 -0.00006 2.64828 R32 2.04779 -0.00000 -0.00019 0.00017 -0.00002 2.04777 R33 2.62423 -0.00002 0.00041 -0.00059 -0.00017 2.62406 R34 2.04747 -0.00000 -0.00020 0.00017 -0.00003 2.04744 R35 2.04801 -0.00000 -0.00024 0.00022 -0.00003 2.04798 R36 2.17601 -0.00007 -0.00037 0.00026 -0.00010 2.17591 R37 2.64810 0.00002 -0.00064 0.00092 0.00028 2.64837 R38 2.64831 0.00006 -0.00107 0.00133 0.00025 2.64856 R39 2.62856 -0.00001 -0.00018 0.00020 0.00002 2.62858 R40 2.66961 -0.00001 0.00052 -0.00064 -0.00012 2.66949 R41 2.62718 -0.00000 -0.00005 0.00002 -0.00003 2.62716 R42 2.04602 -0.00000 0.00000 -0.00000 0.00000 2.04602 R43 2.64942 -0.00001 -0.00026 0.00023 -0.00003 2.64940 R44 2.04786 -0.00000 -0.00020 0.00016 -0.00004 2.04782 R45 2.62438 -0.00000 -0.00021 0.00018 -0.00002 2.62436 R46 2.04742 -0.00000 -0.00018 0.00016 -0.00003 2.04739 R47 2.63893 -0.00000 -0.00023 0.00022 -0.00002 2.63891 R48 2.04812 -0.00000 -0.00014 0.00012 -0.00003 2.04810 R49 2.73591 0.00000 -0.00021 0.00021 0.00001 2.73592 R50 2.66933 0.00001 -0.00017 0.00011 -0.00007 2.66926 R51 2.63899 -0.00000 -0.00012 0.00008 -0.00004 2.63895 R52 2.62869 0.00002 -0.00022 0.00022 -0.00001 2.62868 R53 2.62715 0.00000 -0.00015 0.00013 -0.00002 2.62713 R54 2.04606 -0.00000 -0.00009 0.00009 0.00000 2.04606 R55 2.64947 -0.00001 -0.00026 0.00020 -0.00005 2.64942 R56 2.04787 -0.00000 -0.00017 0.00013 -0.00004 2.04783 R57 2.62442 -0.00001 -0.00003 0.00000 -0.00002 2.62440 R58 2.04742 -0.00000 -0.00017 0.00015 -0.00002 2.04739 R59 2.04813 -0.00000 -0.00015 0.00012 -0.00003 2.04810 R60 2.17601 -0.00007 -0.00038 0.00028 -0.00010 2.17591 R61 2.65537 -0.00007 0.00042 -0.00089 -0.00047 2.65491 R62 2.65947 0.00001 0.00006 -0.00020 -0.00014 2.65933 R63 2.62643 -0.00005 0.00071 -0.00084 -0.00013 2.62630 R64 2.66779 -0.00002 -0.00032 0.00004 -0.00027 2.66752 R65 2.62698 -0.00001 -0.00025 0.00025 -0.00000 2.62698 R66 2.04243 0.00003 0.00073 -0.00038 0.00035 2.04278 R67 2.64813 0.00002 -0.00038 0.00054 0.00015 2.64828 R68 2.04781 -0.00000 -0.00022 0.00019 -0.00003 2.04778 R69 2.62411 -0.00000 0.00008 -0.00003 0.00005 2.62416 R70 2.04746 0.00000 -0.00018 0.00015 -0.00003 2.04743 R71 2.63835 -0.00001 -0.00037 0.00037 -0.00000 2.63835 R72 2.04806 0.00000 -0.00028 0.00025 -0.00004 2.04802 R73 2.73377 0.00001 -0.00017 0.00035 0.00018 2.73395 R74 2.66686 -0.00000 0.00051 -0.00027 0.00023 2.66708 R75 2.63854 0.00000 -0.00043 0.00046 0.00003 2.63857 R76 2.62950 0.00002 -0.00027 0.00041 0.00014 2.62964 R77 2.62674 -0.00000 0.00004 -0.00010 -0.00007 2.62667 R78 2.04534 -0.00001 -0.00035 0.00023 -0.00012 2.04522 R79 2.64834 0.00000 -0.00043 0.00044 0.00000 2.64835 R80 2.04780 -0.00000 -0.00014 0.00013 -0.00001 2.04779 R81 2.62347 -0.00000 -0.00000 -0.00002 -0.00002 2.62344 R82 2.04740 -0.00000 -0.00016 0.00014 -0.00002 2.04738 R83 2.04806 -0.00000 -0.00018 0.00013 -0.00004 2.04801 R84 2.65773 -0.00005 -0.00004 -0.00027 -0.00031 2.65742 R85 2.65672 -0.00003 -0.00112 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0.00102 -0.00238 D254 3.12459 0.00001 -0.00108 0.00091 -0.00016 3.12442 D255 3.11839 0.00002 -0.00380 0.00587 0.00207 3.12046 D256 -0.03682 0.00001 -0.00527 0.00616 0.00089 -0.03593 D257 0.00490 -0.00002 0.00010 -0.00201 -0.00193 0.00298 D258 3.11378 -0.00001 -0.00187 0.00003 -0.00183 3.11195 D259 -3.12525 -0.00002 0.00131 -0.00225 -0.00094 -3.12619 D260 -0.01638 -0.00001 -0.00065 -0.00020 -0.00084 -0.01722 D261 -3.12360 0.00001 0.00029 0.00163 0.00192 -3.12168 D262 0.01404 0.00000 0.00158 -0.00037 0.00120 0.01524 D263 0.00301 0.00001 -0.00132 0.00195 0.00062 0.00363 D264 3.14065 -0.00000 -0.00004 -0.00006 -0.00010 3.14056 D265 3.11961 0.00001 0.00009 0.00049 0.00057 3.12018 D266 -0.01482 0.00002 0.00075 -0.00006 0.00068 -0.01413 D267 0.01822 0.00000 0.00242 -0.00197 0.00045 0.01868 D268 -3.11620 0.00000 0.00308 -0.00252 0.00056 -3.11564 D269 -0.00727 0.00000 -0.00228 0.00242 0.00015 -0.00713 D270 3.13764 0.00000 -0.00070 0.00088 0.00017 3.13781 D271 3.12723 0.00000 -0.00294 0.00298 0.00004 3.12726 D272 -0.01105 -0.00000 -0.00136 0.00143 0.00006 -0.01099 D273 -0.00567 -0.00000 0.00037 -0.00072 -0.00035 -0.00603 D274 -3.14142 -0.00000 0.00126 -0.00109 0.00017 -3.14126 D275 3.13259 -0.00000 -0.00121 0.00083 -0.00038 3.13221 D276 -0.00316 0.00000 -0.00032 0.00046 0.00014 -0.00302 D277 0.00773 -0.00000 0.00146 -0.00150 -0.00004 0.00769 D278 -3.12991 0.00001 0.00018 0.00051 0.00068 -3.12923 D279 -3.13973 -0.00000 0.00057 -0.00113 -0.00056 -3.14029 D280 0.00582 0.00000 -0.00072 0.00088 0.00016 0.00598 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.061632 0.001800 NO RMS Displacement 0.012204 0.001200 NO Predicted change in Energy=-2.841831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662746 -0.004390 -0.001728 2 6 0 -0.044119 1.200209 -0.203148 3 6 0 -1.451968 1.189344 -0.225246 4 6 0 -2.172075 0.013289 0.000673 5 6 0 -1.466908 -1.169731 0.236679 6 6 0 -0.059651 -1.197153 0.215338 7 7 0 0.594013 -2.422923 0.460585 8 6 0 0.537214 -3.567437 -0.355898 9 6 0 -0.057982 -3.739178 -1.601945 10 6 0 0.055193 -4.985958 -2.205709 11 6 0 0.749632 -6.035391 -1.588745 12 6 0 1.343748 -5.856108 -0.346930 13 6 0 1.236929 -4.614132 0.282151 14 6 0 1.707965 -4.101491 1.550376 15 6 0 1.284033 -2.757951 1.638002 16 6 0 1.508661 -1.991341 2.775761 17 6 0 2.205599 -2.581148 3.823997 18 6 0 2.658525 -3.904977 3.744695 19 6 0 2.408089 -4.672456 2.614897 20 1 0 2.741522 -5.702323 2.562920 21 1 0 3.199647 -4.335048 4.579028 22 1 0 2.398062 -2.003481 4.720387 23 1 0 1.154112 -0.972439 2.849248 24 1 0 1.880864 -6.667637 0.130007 25 1 0 0.821452 -6.994443 -2.087623 26 1 0 -0.403463 -5.145489 -3.174465 27 1 0 -0.592307 -2.935711 -2.091905 28 6 0 -2.198897 -2.350517 0.576410 29 7 0 -2.796516 -3.289288 0.872001 30 7 0 -3.583111 0.019388 -0.010447 31 6 0 -4.409342 0.437403 1.041548 32 6 0 -4.058687 0.912375 2.301024 33 6 0 -5.090656 1.252229 3.168369 34 6 0 -6.434406 1.117852 2.791696 35 6 0 -6.774698 0.635772 1.534546 36 6 0 -5.756675 0.288370 0.644033 37 6 0 -5.745850 -0.239449 -0.704067 38 6 0 -4.392392 -0.395287 -1.076969 39 6 0 -4.021067 -0.873384 -2.329378 40 6 0 -5.038667 -1.208840 -3.215187 41 6 0 -6.388374 -1.067251 -2.863223 42 6 0 -6.749165 -0.582469 -1.612820 43 1 0 -7.793630 -0.470108 -1.346169 44 1 0 -7.156778 -1.337714 -3.577529 45 1 0 -4.780109 -1.585822 -4.197718 46 1 0 -2.980639 -0.981306 -2.608961 47 1 0 -7.814651 0.528604 1.248804 48 1 0 -7.214389 1.391589 3.492067 49 1 0 -4.848230 1.626878 4.155886 50 1 0 -3.023103 1.014398 2.600047 51 6 0 -2.168884 2.381249 -0.558428 52 7 0 -2.754240 3.329264 -0.849015 53 7 0 0.620827 2.425170 -0.420956 54 6 0 1.319345 2.788081 -1.584639 55 6 0 1.543656 2.052924 -2.742532 56 6 0 2.250491 2.666495 -3.770342 57 6 0 2.713372 3.983875 -3.651172 58 6 0 2.463261 4.720750 -2.501045 59 6 0 1.753367 4.125188 -1.456726 60 6 0 1.280507 4.605256 -0.176488 61 6 0 0.569965 3.546251 0.428140 62 6 0 -0.028732 3.686254 1.676483 63 6 0 0.092182 4.914015 2.316803 64 6 0 0.797014 5.975403 1.733098 65 6 0 1.394427 5.827603 0.488695 66 1 0 1.939700 6.648356 0.037496 67 1 0 0.874202 6.919009 2.259849 68 1 0 -0.369051 5.049062 3.288045 69 1 0 -0.572329 2.873838 2.141049 70 1 0 2.804321 5.746088 -2.417929 71 1 0 3.262108 4.433202 -4.470232 72 1 0 2.442582 2.112918 -4.681892 73 1 0 1.181057 1.039752 -2.845258 74 7 0 2.075624 -0.020112 -0.025260 75 6 0 2.872462 -0.651073 -0.997096 76 6 0 2.492034 -1.346427 -2.140146 77 6 0 3.496526 -1.853243 -2.955996 78 6 0 4.850875 -1.665611 -2.648337 79 6 0 5.224974 -0.955717 -1.515670 80 6 0 4.231771 -0.439169 -0.680964 81 6 0 4.268376 0.349736 0.529922 82 6 0 2.930016 0.593557 0.907410 83 6 0 2.619188 1.303395 2.062175 84 6 0 3.671501 1.789547 2.828779 85 6 0 5.005664 1.568155 2.461109 86 6 0 5.310682 0.845438 1.315924 87 1 0 6.342010 0.663740 1.036593 88 1 0 5.803338 1.960351 3.080679 89 1 0 3.451334 2.348480 3.730757 90 1 0 1.595230 1.470622 2.365208 91 1 0 6.272012 -0.799087 -1.283616 92 1 0 5.609895 -2.073533 -3.305197 93 1 0 3.222658 -2.401803 -3.849584 94 1 0 1.451624 -1.487828 -2.397281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531828 0.0437283 0.0332488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.0846599339 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.0665492475 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 -0.000407 -0.000819 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161318667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 7154. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6504 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 9.10D-15 for 5977 5940. Error on total polarization charges = 0.09886 SCF Done: E(RB3LYP) = -2482.49741430 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013352 -0.000106637 0.000014916 2 6 0.000040665 -0.000017149 0.000000774 3 6 0.000013816 -0.000060712 0.000110848 4 6 -0.000048227 0.000004494 0.000069339 5 6 0.000008222 -0.000040836 -0.000071600 6 6 0.000013630 -0.000147476 -0.000187093 7 7 0.000061170 0.000076339 -0.000066588 8 6 -0.000007435 -0.000048143 0.000023956 9 6 -0.000013119 -0.000030083 0.000011289 10 6 -0.000014365 0.000021813 0.000013191 11 6 -0.000005052 0.000002094 -0.000003102 12 6 0.000010446 0.000004497 0.000001852 13 6 0.000022326 -0.000010587 0.000014852 14 6 0.000014062 0.000022698 -0.000026538 15 6 -0.000083862 0.000046866 -0.000026544 16 6 0.000012338 -0.000035004 0.000077869 17 6 -0.000001060 -0.000030554 0.000005697 18 6 -0.000005827 0.000001008 -0.000014506 19 6 0.000005413 -0.000003975 0.000017606 20 1 0.000002438 -0.000016020 0.000013644 21 1 -0.000008297 -0.000008757 -0.000001096 22 1 0.000005824 0.000006937 -0.000000586 23 1 0.000056586 0.000024039 0.000171113 24 1 -0.000008737 -0.000005062 -0.000000768 25 1 0.000002868 -0.000006422 0.000006568 26 1 0.000015938 0.000001779 0.000003913 27 1 0.000005898 0.000039123 0.000041999 28 6 0.000013011 0.000056101 0.000047691 29 7 0.000033240 -0.000034350 -0.000024089 30 7 -0.000011412 0.000018913 -0.000097143 31 6 0.000015192 -0.000051577 -0.000000585 32 6 -0.000027169 0.000006476 0.000011780 33 6 0.000003518 -0.000001208 0.000007669 34 6 -0.000003505 -0.000000874 -0.000002600 35 6 -0.000004194 -0.000012753 -0.000005240 36 6 0.000009783 0.000043459 0.000019721 37 6 0.000007115 -0.000031623 -0.000033648 38 6 -0.000020251 0.000042552 0.000017864 39 6 -0.000028597 -0.000003789 0.000006529 40 6 0.000004188 -0.000002667 -0.000007623 41 6 0.000001497 0.000005972 -0.000002984 42 6 -0.000002777 0.000010888 0.000009317 43 1 0.000008738 -0.000000465 -0.000003295 44 1 0.000006677 0.000002920 0.000004244 45 1 0.000000219 0.000001211 0.000009859 46 1 0.000005058 0.000012409 -0.000000109 47 1 0.000006458 0.000002462 0.000000216 48 1 0.000005113 -0.000000999 -0.000008703 49 1 -0.000002174 0.000002247 -0.000011826 50 1 -0.000002203 0.000003812 -0.000001256 51 6 -0.000033806 0.000002480 -0.000090332 52 7 0.000033372 0.000036369 0.000018758 53 7 -0.000023598 0.000007571 0.000048758 54 6 -0.000007317 0.000022519 -0.000004600 55 6 -0.000019592 -0.000008752 -0.000006236 56 6 0.000010879 -0.000002610 -0.000018874 57 6 -0.000003686 -0.000010857 -0.000008787 58 6 0.000015687 -0.000017845 -0.000009721 59 6 0.000003834 0.000034041 -0.000026023 60 6 0.000005838 -0.000011693 0.000009431 61 6 0.000006511 -0.000021669 -0.000036326 62 6 0.000003006 0.000017799 0.000028234 63 6 -0.000012955 -0.000003108 -0.000009469 64 6 -0.000009843 -0.000002645 -0.000004019 65 6 -0.000009689 -0.000004403 0.000006745 66 1 -0.000008591 0.000010481 0.000000768 67 1 0.000001658 0.000008819 -0.000001649 68 1 0.000009554 -0.000002977 -0.000006906 69 1 -0.000006476 -0.000054646 0.000000623 70 1 -0.000008139 0.000011549 0.000004332 71 1 -0.000002017 0.000013955 0.000005543 72 1 0.000003363 0.000003296 0.000005815 73 1 -0.000046678 0.000058037 -0.000081837 74 7 0.000012519 0.000058214 -0.000136610 75 6 -0.000032509 -0.000044908 0.000010781 76 6 -0.000025318 0.000049413 0.000051895 77 6 -0.000000085 0.000020889 0.000018834 78 6 0.000001535 -0.000004821 -0.000006071 79 6 0.000055000 0.000010443 0.000006983 80 6 0.000023203 0.000020480 0.000044048 81 6 0.000000562 -0.000041656 -0.000040046 82 6 0.000000425 0.000082085 0.000021205 83 6 -0.000020455 0.000031990 0.000042974 84 6 -0.000009895 -0.000005929 -0.000008018 85 6 0.000008621 -0.000006646 -0.000001556 86 6 -0.000041871 -0.000023395 -0.000013963 87 1 -0.000010397 -0.000000978 0.000011507 88 1 -0.000007800 0.000009178 0.000001956 89 1 0.000003155 0.000000638 -0.000003121 90 1 0.000003421 0.000004605 0.000002369 91 1 -0.000014143 0.000007655 -0.000004632 92 1 -0.000007442 -0.000006830 0.000000966 93 1 0.000010101 -0.000007687 -0.000005139 94 1 0.000023519 0.000008165 0.000044611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187093 RMS 0.000033048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275240 RMS 0.000040557 Search for a local minimum. Step number 104 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 5.48D-06 DEPred=-2.84D-06 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.26D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 ITU= 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 ITU= 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 1 Eigenvalues --- -0.02674 0.00000 0.00061 0.00581 0.00596 Eigenvalues --- 0.00686 0.00787 0.01032 0.01101 0.01184 Eigenvalues --- 0.01288 0.01424 0.01544 0.01563 0.01619 Eigenvalues --- 0.01668 0.01739 0.01757 0.01773 0.01842 Eigenvalues --- 0.01875 0.01891 0.01900 0.01908 0.01920 Eigenvalues --- 0.01923 0.01940 0.01952 0.01965 0.01983 Eigenvalues --- 0.01995 0.02000 0.02023 0.02044 0.02059 Eigenvalues --- 0.02082 0.02100 0.02106 0.02109 0.02117 Eigenvalues --- 0.02121 0.02123 0.02125 0.02129 0.02132 Eigenvalues --- 0.02140 0.02147 0.02150 0.02151 0.02153 Eigenvalues --- 0.02156 0.02157 0.02158 0.02158 0.02159 Eigenvalues --- 0.02160 0.02161 0.02163 0.02165 0.02167 Eigenvalues --- 0.02170 0.02171 0.02180 0.02188 0.02191 Eigenvalues --- 0.02193 0.02194 0.02195 0.02196 0.02198 Eigenvalues --- 0.02202 0.02204 0.02205 0.02209 0.02211 Eigenvalues --- 0.02215 0.02221 0.02232 0.02267 0.02306 Eigenvalues --- 0.02382 0.02403 0.02450 0.02561 0.03020 Eigenvalues --- 0.03211 0.03490 0.05097 0.05178 0.05340 Eigenvalues --- 0.06283 0.06950 0.08792 0.12627 0.13374 Eigenvalues --- 0.14218 0.14906 0.14999 0.15254 0.15478 Eigenvalues --- 0.15741 0.15891 0.15920 0.15950 0.15968 Eigenvalues --- 0.15984 0.15988 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16020 0.16030 0.16038 0.16106 Eigenvalues --- 0.16553 0.17285 0.18908 0.20125 0.20530 Eigenvalues --- 0.21278 0.21576 0.21752 0.21977 0.21991 Eigenvalues --- 0.21998 0.22007 0.22011 0.22102 0.22243 Eigenvalues --- 0.22362 0.22557 0.22595 0.22607 0.22727 Eigenvalues --- 0.22736 0.22892 0.23255 0.23469 0.23873 Eigenvalues --- 0.24059 0.24197 0.24389 0.24469 0.24475 Eigenvalues --- 0.24568 0.24687 0.24871 0.24914 0.24945 Eigenvalues --- 0.25041 0.25122 0.25225 0.25762 0.25869 Eigenvalues --- 0.26287 0.27016 0.27613 0.31047 0.32966 Eigenvalues --- 0.33938 0.34987 0.35114 0.35396 0.35528 Eigenvalues --- 0.35558 0.35563 0.35569 0.35572 0.35574 Eigenvalues --- 0.35576 0.35581 0.35582 0.35583 0.35585 Eigenvalues --- 0.35588 0.35588 0.35590 0.35592 0.35599 Eigenvalues --- 0.35603 0.35604 0.35608 0.35609 0.35610 Eigenvalues --- 0.35610 0.35611 0.35636 0.35700 0.35730 Eigenvalues --- 0.35742 0.35809 0.35867 0.36014 0.36084 Eigenvalues --- 0.36399 0.36677 0.36984 0.37203 0.37756 Eigenvalues --- 0.37903 0.38664 0.39333 0.40021 0.40187 Eigenvalues --- 0.40636 0.40878 0.41104 0.41260 0.41628 Eigenvalues --- 0.41791 0.41831 0.42320 0.42523 0.42737 Eigenvalues --- 0.42791 0.42856 0.42898 0.42940 0.43099 Eigenvalues --- 0.43201 0.43250 0.43643 0.43719 0.43862 Eigenvalues --- 0.43943 0.44089 0.44502 0.44547 0.44610 Eigenvalues --- 0.44622 0.44669 0.44822 0.44983 0.45061 Eigenvalues --- 0.45315 0.45812 0.46026 0.46108 0.46202 Eigenvalues --- 0.46287 0.46338 0.46367 0.46457 0.46631 Eigenvalues --- 0.46759 0.46925 0.46940 0.46993 0.47028 Eigenvalues --- 0.47067 0.47081 0.47236 0.47326 0.47390 Eigenvalues --- 0.47452 0.47468 0.47632 0.47742 0.47895 Eigenvalues --- 0.48633 0.49545 0.52453 0.61154 1.22430 Eigenvalues --- 1.34637 Eigenvalue 2 is 2.90D-06 Eigenvector: D39 D46 D31 D41 D37 1 -0.28918 -0.27425 0.23857 0.23363 -0.21829 D29 D161 D162 D165 D10 1 0.19186 -0.18717 -0.17452 0.16926 -0.16003 Use linear search instead of GDIIS. RFO step: Lambda=-2.67402044D-02 EMin=-2.67402014D-02 I= 1 Eig= -2.67D-02 Dot1= -2.88D-07 I= 1 Stepn= -1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.88D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= 3.69D-07. Quartic linear search produced a step of -0.91067. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05767415 RMS(Int)= 0.00036466 Iteration 2 RMS(Cart)= 0.00104889 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66665 -0.00004 0.00016 -0.00030 -0.00018 2.66647 R2 2.66690 0.00013 0.00054 0.00101 0.00155 2.66845 R3 2.67049 0.00003 0.00008 -0.00151 -0.00143 2.66906 R4 2.66086 -0.00004 0.00016 0.01047 0.01060 2.67145 R5 2.66587 0.00007 0.00004 -0.00580 -0.00576 2.66011 R6 2.64068 -0.00004 -0.00023 0.00305 0.00282 2.64350 R7 2.70278 0.00001 0.00004 0.00610 0.00614 2.70892 R8 2.64055 0.00001 -0.00012 -0.00896 -0.00904 2.63151 R9 2.66658 -0.00003 0.00023 -0.00783 -0.00760 2.65898 R10 2.66014 0.00003 -0.00003 0.00645 0.00646 2.66660 R11 2.70269 -0.00000 -0.00006 0.00519 0.00513 2.70782 R12 2.66574 -0.00013 -0.00058 0.00920 0.00862 2.67436 R13 2.65893 0.00006 0.00022 0.00167 0.00190 2.66083 R14 2.65551 -0.00023 -0.00029 0.00181 0.00151 2.65702 R15 2.62963 0.00002 0.00002 0.00521 0.00524 2.63487 R16 2.66731 0.00004 0.00005 0.00196 0.00201 2.66932 R17 2.62652 -0.00000 0.00001 0.00101 0.00101 2.62753 R18 2.04503 0.00005 0.00011 0.00079 0.00089 2.04593 R19 2.64845 0.00003 0.00004 0.00125 0.00129 2.64974 R20 2.04781 0.00001 0.00001 0.00077 0.00078 2.04859 R21 2.62340 0.00001 0.00001 -0.00052 -0.00051 2.62289 R22 2.04739 0.00001 0.00002 0.00117 0.00119 2.04858 R23 2.63863 -0.00001 -0.00004 0.00148 0.00145 2.64008 R24 2.04801 0.00001 0.00003 0.00106 0.00109 2.04910 R25 2.73395 0.00005 0.00013 -0.00008 0.00005 2.73400 R26 2.66746 -0.00009 -0.00019 0.00091 0.00070 2.66816 R27 2.63844 0.00000 -0.00001 -0.00022 -0.00023 2.63821 R28 2.62709 -0.00026 -0.00044 0.00427 0.00383 2.63092 R29 2.62692 0.00001 0.00003 0.00036 0.00039 2.62731 R30 2.04341 0.00003 0.00001 0.00157 0.00158 2.04499 R31 2.64828 0.00005 0.00005 0.00168 0.00174 2.65002 R32 2.04777 0.00001 0.00002 0.00093 0.00096 2.04872 R33 2.62406 0.00006 0.00016 0.00013 0.00029 2.62435 R34 2.04744 0.00001 0.00003 0.00085 0.00088 2.04832 R35 2.04798 0.00001 0.00003 0.00078 0.00080 2.04879 R36 2.17591 0.00005 0.00009 0.00542 0.00552 2.18142 R37 2.64837 -0.00002 -0.00025 0.00457 0.00432 2.65270 R38 2.64856 -0.00001 -0.00023 -0.00101 -0.00123 2.64733 R39 2.62858 -0.00000 -0.00001 0.00328 0.00326 2.63184 R40 2.66949 0.00001 0.00011 0.00104 0.00115 2.67064 R41 2.62716 0.00001 0.00002 0.00117 0.00119 2.62835 R42 2.04602 0.00000 -0.00000 0.00009 0.00008 2.04611 R43 2.64940 0.00001 0.00003 0.00201 0.00203 2.65143 R44 2.04782 0.00001 0.00004 0.00090 0.00093 2.04876 R45 2.62436 0.00001 0.00002 0.00172 0.00175 2.62610 R46 2.04739 0.00001 0.00002 0.00091 0.00093 2.04832 R47 2.63891 0.00000 0.00002 0.00056 0.00057 2.63948 R48 2.04810 0.00001 0.00002 0.00080 0.00083 2.04892 R49 2.73592 0.00000 -0.00001 0.00319 0.00318 2.73909 R50 2.66926 0.00001 0.00006 -0.00094 -0.00088 2.66838 R51 2.63895 0.00001 0.00003 0.00074 0.00077 2.63972 R52 2.62868 0.00001 0.00001 0.00046 0.00047 2.62915 R53 2.62713 0.00001 0.00002 0.00116 0.00118 2.62831 R54 2.04606 -0.00001 -0.00000 0.00145 0.00145 2.04751 R55 2.64942 0.00001 0.00005 0.00177 0.00181 2.65123 R56 2.04783 0.00001 0.00003 0.00118 0.00121 2.04905 R57 2.62440 0.00001 0.00002 0.00243 0.00245 2.62685 R58 2.04739 0.00001 0.00002 0.00105 0.00107 2.04846 R59 2.04810 0.00001 0.00003 0.00056 0.00059 2.04868 R60 2.17591 0.00005 0.00009 0.00575 0.00585 2.18175 R61 2.65491 -0.00003 0.00042 -0.00016 0.00027 2.65518 R62 2.65933 -0.00003 0.00013 0.00072 0.00085 2.66018 R63 2.62630 -0.00009 0.00012 0.00132 0.00144 2.62774 R64 2.66752 -0.00000 0.00024 0.00097 0.00122 2.66875 R65 2.62698 -0.00002 0.00000 0.00360 0.00360 2.63058 R66 2.04278 -0.00007 -0.00032 0.00456 0.00424 2.04702 R67 2.64828 -0.00000 -0.00014 0.00066 0.00051 2.64879 R68 2.04778 0.00001 0.00003 0.00096 0.00099 2.04877 R69 2.62416 0.00001 -0.00005 0.00447 0.00442 2.62858 R70 2.04743 0.00001 0.00003 0.00040 0.00043 2.04785 R71 2.63835 0.00000 0.00000 0.00043 0.00043 2.63877 R72 2.04802 0.00001 0.00003 0.00079 0.00082 2.04884 R73 2.73395 -0.00003 -0.00016 0.01062 0.01045 2.74440 R74 2.66708 0.00001 -0.00021 -0.00144 -0.00165 2.66543 R75 2.63857 -0.00001 -0.00003 0.00145 0.00141 2.63998 R76 2.62964 -0.00004 -0.00012 0.00188 0.00177 2.63141 R77 2.62667 0.00001 0.00006 0.00089 0.00097 2.62763 R78 2.04522 0.00004 0.00011 0.00547 0.00558 2.05080 R79 2.64835 0.00003 -0.00000 0.00101 0.00101 2.64935 R80 2.04779 0.00001 0.00001 0.00059 0.00060 2.04839 R81 2.62344 0.00001 0.00002 0.00126 0.00127 2.62471 R82 2.04738 0.00001 0.00002 0.00110 0.00112 2.04850 R83 2.04801 0.00001 0.00004 0.00064 0.00068 2.04869 R84 2.65742 0.00006 0.00028 0.00452 0.00479 2.66221 R85 2.65669 0.00005 0.00002 0.00703 0.00706 2.66376 R86 2.62856 0.00005 0.00011 0.00523 0.00534 2.63390 R87 2.66750 -0.00004 -0.00015 -0.00065 -0.00081 2.66669 R88 2.62630 -0.00001 0.00003 0.00041 0.00044 2.62674 R89 2.04280 0.00003 0.00010 -0.00004 0.00006 2.04286 R90 2.64840 -0.00001 -0.00002 -0.00081 -0.00083 2.64757 R91 2.04791 0.00000 0.00000 0.00038 0.00038 2.04829 R92 2.62314 -0.00001 -0.00002 0.00019 0.00017 2.62330 R93 2.04752 0.00001 0.00002 0.00096 0.00099 2.04851 R94 2.63886 -0.00003 -0.00006 -0.00095 -0.00101 2.63785 R95 2.04813 0.00002 0.00005 0.00061 0.00066 2.04879 R96 2.73192 0.00001 0.00002 -0.00031 -0.00029 2.73163 R97 2.66790 0.00003 0.00011 0.00049 0.00063 2.66853 R98 2.63881 0.00002 0.00001 0.00018 0.00020 2.63900 R99 2.62799 -0.00001 -0.00003 -0.00118 -0.00120 2.62679 R100 2.62624 0.00002 0.00006 0.00050 0.00056 2.62680 R101 2.04255 0.00000 0.00001 0.00328 0.00329 2.04584 R102 2.64844 0.00001 -0.00002 0.00400 0.00397 2.65241 R103 2.04793 0.00000 0.00002 0.00036 0.00038 2.04831 R104 2.62312 0.00001 0.00005 0.00229 0.00234 2.62545 R105 2.04752 0.00001 0.00002 0.00046 0.00049 2.04800 R106 2.04813 0.00001 0.00002 0.00161 0.00163 2.04977 A1 2.07947 0.00002 0.00017 -0.00699 -0.00686 2.07261 A2 2.10359 -0.00020 -0.00041 0.01180 0.01139 2.11498 A3 2.10010 0.00018 0.00024 -0.00475 -0.00451 2.09559 A4 2.09036 -0.00000 -0.00022 0.00281 0.00252 2.09287 A5 2.12606 0.00000 0.00063 -0.02129 -0.02063 2.10543 A6 2.06639 -0.00000 -0.00032 0.01854 0.01826 2.08466 A7 2.11671 -0.00000 -0.00017 -0.00089 -0.00112 2.11559 A8 2.09255 -0.00000 0.00057 0.00836 0.00894 2.10149 A9 2.07226 0.00001 -0.00028 -0.00703 -0.00730 2.06497 A10 2.07120 0.00006 0.00054 -0.00220 -0.00163 2.06957 A11 2.10644 -0.00004 -0.00015 0.00886 0.00870 2.11513 A12 2.10555 -0.00002 -0.00039 -0.00666 -0.00708 2.09847 A13 2.11582 -0.00004 -0.00025 0.00227 0.00189 2.11770 A14 2.07239 -0.00006 -0.00038 -0.00006 -0.00068 2.07171 A15 2.09344 0.00010 0.00070 -0.00035 0.00011 2.09355 A16 2.09162 -0.00004 -0.00014 0.00398 0.00384 2.09546 A17 2.12228 -0.00002 0.00019 -0.01402 -0.01388 2.10840 A18 2.06863 0.00007 -0.00001 0.01047 0.01041 2.07905 A19 2.19842 0.00025 0.00039 -0.00328 -0.00290 2.19551 A20 2.18998 -0.00028 -0.00038 0.00088 0.00049 2.19047 A21 1.88820 0.00002 -0.00003 0.00125 0.00120 1.88940 A22 2.26174 0.00005 -0.00003 0.00104 0.00100 2.26274 A23 1.89745 -0.00007 -0.00010 -0.00015 -0.00028 1.89717 A24 2.12386 0.00001 0.00011 -0.00105 -0.00095 2.12291 A25 2.05427 -0.00002 -0.00011 0.00041 0.00031 2.05458 A26 2.12347 0.00002 0.00010 -0.00187 -0.00178 2.12169 A27 2.10544 0.00000 0.00001 0.00146 0.00145 2.10689 A28 2.11860 0.00001 0.00002 -0.00088 -0.00086 2.11774 A29 2.07823 -0.00001 -0.00004 0.00160 0.00155 2.07978 A30 2.08636 0.00000 0.00002 -0.00072 -0.00070 2.08566 A31 2.10498 0.00001 0.00004 0.00111 0.00114 2.10612 A32 2.08630 -0.00000 0.00000 -0.00031 -0.00031 2.08599 A33 2.09190 -0.00001 -0.00004 -0.00081 -0.00085 2.09105 A34 2.07732 -0.00001 -0.00002 0.00082 0.00080 2.07812 A35 2.10488 0.00001 0.00005 -0.00188 -0.00183 2.10305 A36 2.10098 -0.00000 -0.00003 0.00105 0.00102 2.10200 A37 2.08732 -0.00000 -0.00004 -0.00043 -0.00047 2.08685 A38 1.87015 -0.00001 0.00004 -0.00197 -0.00193 1.86822 A39 2.32569 0.00001 0.00000 0.00241 0.00241 2.32810 A40 1.86910 -0.00005 -0.00012 0.00354 0.00341 1.87252 A41 2.32776 0.00010 0.00035 -0.00308 -0.00272 2.32504 A42 2.08576 -0.00005 -0.00023 -0.00047 -0.00071 2.08505 A43 1.89904 0.00010 0.00025 -0.00319 -0.00296 1.89609 A44 2.25700 -0.00025 -0.00070 0.00220 0.00151 2.25851 A45 2.12603 0.00015 0.00040 0.00098 0.00138 2.12742 A46 2.05351 -0.00002 -0.00006 -0.00202 -0.00209 2.05142 A47 2.12028 -0.00017 -0.00094 0.00455 0.00360 2.12388 A48 2.10940 0.00019 0.00100 -0.00256 -0.00157 2.10782 A49 2.11784 -0.00003 -0.00016 0.00062 0.00046 2.11830 A50 2.07903 0.00001 0.00002 0.00071 0.00073 2.07976 A51 2.08631 0.00003 0.00014 -0.00134 -0.00121 2.08509 A52 2.10582 -0.00001 0.00008 0.00044 0.00051 2.10632 A53 2.08611 0.00001 -0.00001 -0.00059 -0.00062 2.08549 A54 2.09120 0.00000 -0.00007 0.00005 -0.00003 2.09116 A55 2.07688 -0.00003 -0.00004 0.00030 0.00026 2.07714 A56 2.10171 0.00001 0.00001 -0.00080 -0.00079 2.10092 A57 2.10454 0.00003 0.00003 0.00046 0.00049 2.10503 A58 2.19555 0.00005 0.00051 -0.00773 -0.00723 2.18832 A59 2.19212 -0.00006 -0.00061 0.00800 0.00738 2.19950 A60 1.89551 0.00001 0.00010 -0.00025 -0.00016 1.89535 A61 2.25609 -0.00002 -0.00006 0.00167 0.00161 2.25770 A62 1.89610 0.00000 -0.00001 -0.00116 -0.00117 1.89494 A63 2.13088 0.00001 0.00009 -0.00048 -0.00040 2.13048 A64 2.05020 -0.00001 -0.00006 0.00018 0.00012 2.05032 A65 2.12159 0.00001 0.00005 0.00036 0.00041 2.12200 A66 2.11140 0.00000 0.00001 -0.00055 -0.00055 2.11085 A67 2.11813 0.00000 0.00002 -0.00045 -0.00044 2.11769 A68 2.07943 -0.00000 0.00001 0.00002 0.00003 2.07947 A69 2.08562 -0.00000 -0.00003 0.00043 0.00040 2.08602 A70 2.10753 0.00000 0.00002 0.00027 0.00028 2.10782 A71 2.08531 -0.00000 0.00000 -0.00005 -0.00005 2.08526 A72 2.09034 -0.00000 -0.00002 -0.00021 -0.00023 2.09010 A73 2.07715 -0.00000 0.00002 0.00001 0.00003 2.07718 A74 2.10378 0.00000 -0.00003 0.00032 0.00029 2.10407 A75 2.10225 0.00000 0.00001 -0.00033 -0.00031 2.10193 A76 2.08244 -0.00000 -0.00008 0.00051 0.00043 2.08288 A77 1.86853 -0.00001 -0.00004 0.00020 0.00015 1.86868 A78 2.33220 0.00001 0.00012 -0.00070 -0.00057 2.33163 A79 1.86838 -0.00000 -0.00007 -0.00049 -0.00057 1.86781 A80 2.33245 0.00001 0.00017 0.00017 0.00034 2.33279 A81 2.08235 -0.00001 -0.00010 0.00035 0.00024 2.08258 A82 1.89625 -0.00000 0.00002 0.00167 0.00168 1.89794 A83 2.25580 -0.00001 -0.00014 -0.00234 -0.00249 2.25331 A84 2.13104 0.00001 0.00014 0.00080 0.00090 2.13194 A85 2.05016 -0.00001 -0.00009 -0.00003 -0.00013 2.05003 A86 2.12146 0.00000 0.00003 0.00137 0.00140 2.12287 A87 2.11156 0.00001 0.00006 -0.00134 -0.00128 2.11028 A88 2.11805 0.00000 0.00001 -0.00036 -0.00036 2.11769 A89 2.07945 0.00000 0.00002 -0.00019 -0.00017 2.07928 A90 2.08569 -0.00000 -0.00003 0.00055 0.00053 2.08621 A91 2.10759 0.00000 0.00003 -0.00029 -0.00026 2.10733 A92 2.08524 -0.00000 -0.00001 -0.00013 -0.00014 2.08510 A93 2.09036 -0.00000 -0.00003 0.00043 0.00040 2.09076 A94 2.07717 0.00000 0.00001 -0.00037 -0.00037 2.07679 A95 2.10228 0.00000 0.00003 -0.00042 -0.00039 2.10189 A96 2.10374 -0.00000 -0.00004 0.00080 0.00077 2.10450 A97 2.19758 0.00014 0.00321 0.00586 0.00904 2.20661 A98 2.19143 -0.00012 -0.00305 -0.00992 -0.01302 2.17841 A99 1.88804 -0.00003 -0.00015 0.00556 0.00540 1.89344 A100 2.25712 -0.00005 0.00070 -0.00746 -0.00679 2.25033 A101 1.89917 0.00003 -0.00020 -0.00200 -0.00220 1.89696 A102 2.12578 0.00002 -0.00048 0.00895 0.00845 2.13424 A103 2.05396 0.00003 0.00027 -0.00451 -0.00423 2.04973 A104 2.11861 -0.00007 0.00051 -0.00866 -0.00815 2.11046 A105 2.11061 0.00005 -0.00078 0.01316 0.01237 2.12299 A106 2.11763 -0.00002 0.00008 -0.00269 -0.00261 2.11502 A107 2.07899 0.00001 -0.00014 0.00077 0.00064 2.07963 A108 2.08656 0.00001 0.00005 0.00191 0.00197 2.08853 A109 2.10571 -0.00001 -0.00016 0.00450 0.00433 2.11004 A110 2.08616 0.00001 0.00014 -0.00412 -0.00398 2.08218 A111 2.09126 -0.00000 0.00002 -0.00042 -0.00040 2.09086 A112 2.07686 -0.00000 0.00011 -0.00068 -0.00058 2.07628 A113 2.10467 -0.00001 -0.00009 0.00487 0.00478 2.10945 A114 2.10160 0.00001 -0.00002 -0.00415 -0.00417 2.09743 A115 2.08590 -0.00002 0.00020 -0.00582 -0.00562 2.08028 A116 1.86922 -0.00002 0.00019 -0.00161 -0.00143 1.86779 A117 2.32753 0.00004 -0.00036 0.00750 0.00713 2.33466 A118 1.86990 -0.00001 -0.00005 0.00106 0.00101 1.87091 A119 2.32594 -0.00000 0.00003 0.00401 0.00404 2.32998 A120 2.08732 0.00001 0.00002 -0.00506 -0.00504 2.08229 A121 1.89766 0.00002 0.00023 -0.00292 -0.00269 1.89497 A122 2.26137 -0.00004 -0.00034 -0.00310 -0.00346 2.25790 A123 2.12401 0.00002 0.00010 0.00607 0.00619 2.13020 A124 2.05410 -0.00001 -0.00005 -0.00265 -0.00275 2.05135 A125 2.12427 -0.00003 0.00003 0.00497 0.00490 2.12917 A126 2.10482 0.00004 0.00002 -0.00234 -0.00242 2.10240 A127 2.11864 -0.00000 -0.00002 -0.00135 -0.00135 2.11729 A128 2.07824 -0.00000 -0.00001 0.00142 0.00140 2.07963 A129 2.08631 0.00001 0.00003 -0.00007 -0.00006 2.08625 A130 2.10498 0.00000 -0.00001 0.00147 0.00145 2.10643 A131 2.08627 0.00001 0.00003 -0.00178 -0.00176 2.08450 A132 2.09194 -0.00001 -0.00002 0.00030 0.00027 2.09221 A133 2.07730 -0.00002 -0.00004 0.00151 0.00145 2.07875 A134 2.10098 0.00001 0.00001 -0.00127 -0.00125 2.09973 A135 2.10490 0.00001 0.00003 -0.00024 -0.00020 2.10470 A136 2.19325 -0.00015 -0.00150 -0.00010 -0.00161 2.19163 A137 2.20397 0.00016 0.00149 0.00067 0.00215 2.20613 A138 1.88595 -0.00000 0.00001 -0.00053 -0.00052 1.88543 A139 2.26170 0.00002 0.00002 0.00722 0.00725 2.26895 A140 1.90025 -0.00001 -0.00002 -0.00073 -0.00078 1.89947 A141 2.12052 -0.00001 -0.00005 -0.00632 -0.00635 2.11417 A142 2.05673 0.00000 -0.00001 0.00482 0.00479 2.06151 A143 2.12244 0.00002 0.00018 0.00296 0.00310 2.12554 A144 2.10400 -0.00003 -0.00016 -0.00788 -0.00808 2.09592 A145 2.11856 -0.00001 0.00001 -0.00191 -0.00190 2.11666 A146 2.07829 -0.00001 -0.00009 0.00196 0.00185 2.08015 A147 2.08633 0.00001 0.00009 -0.00006 0.00002 2.08635 A148 2.10370 -0.00001 -0.00006 -0.00124 -0.00130 2.10241 A149 2.08688 0.00001 0.00009 -0.00051 -0.00043 2.08645 A150 2.09258 0.00000 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-3.11649 D260 -0.01722 0.00002 0.00077 -0.00640 -0.00555 -0.02277 D261 -3.12168 -0.00004 -0.00175 0.01490 0.01307 -3.10862 D262 0.01524 -0.00002 -0.00109 0.01016 0.00902 0.02427 D263 0.00363 -0.00001 -0.00057 0.00029 -0.00032 0.00331 D264 3.14056 0.00001 0.00009 -0.00445 -0.00436 3.13619 D265 3.12018 -0.00002 -0.00052 -0.00910 -0.00972 3.11046 D266 -0.01413 -0.00001 -0.00062 -0.01644 -0.01712 -0.03125 D267 0.01868 -0.00001 -0.00041 0.00990 0.00943 0.02811 D268 -3.11564 -0.00001 -0.00051 0.00257 0.00203 -3.11360 D269 -0.00713 0.00000 -0.00013 -0.00761 -0.00776 -0.01489 D270 3.13781 -0.00000 -0.00016 -0.00733 -0.00748 3.13033 D271 3.12726 -0.00000 -0.00003 -0.00035 -0.00044 3.12682 D272 -0.01099 -0.00000 -0.00006 -0.00007 -0.00016 -0.01114 D273 -0.00603 0.00000 0.00032 0.00171 0.00204 -0.00398 D274 -3.14126 -0.00001 -0.00015 0.00205 0.00191 -3.13935 D275 3.13221 0.00001 0.00035 0.00141 0.00175 3.13396 D276 -0.00302 -0.00001 -0.00013 0.00175 0.00161 -0.00141 D277 0.00769 0.00000 0.00004 0.00202 0.00206 0.00974 D278 -3.12923 -0.00002 -0.00062 0.00679 0.00614 -3.12309 D279 -3.14029 0.00001 0.00051 0.00168 0.00220 -3.13809 D280 0.00598 -0.00001 -0.00015 0.00645 0.00628 0.01227 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.305858 0.001800 NO RMS Displacement 0.057864 0.001200 NO Predicted change in Energy=-4.208719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650171 0.018227 -0.011738 2 6 0 -0.063518 1.214587 -0.236225 3 6 0 -1.476733 1.197118 -0.267610 4 6 0 -2.193303 0.025089 -0.003517 5 6 0 -1.484353 -1.140355 0.276285 6 6 0 -0.073817 -1.166444 0.245891 7 7 0 0.598265 -2.384319 0.506494 8 6 0 0.558201 -3.536400 -0.302033 9 6 0 -0.022385 -3.723577 -1.555824 10 6 0 0.116920 -4.971354 -2.153265 11 6 0 0.826349 -6.005260 -1.525680 12 6 0 1.404613 -5.811859 -0.278815 13 6 0 1.270603 -4.569616 0.346222 14 6 0 1.722620 -4.041515 1.615055 15 6 0 1.277436 -2.704014 1.695382 16 6 0 1.473760 -1.930719 2.836326 17 6 0 2.167827 -2.508953 3.893155 18 6 0 2.646980 -3.824792 3.818872 19 6 0 2.423108 -4.597667 2.686991 20 1 0 2.774049 -5.622390 2.639972 21 1 0 3.179790 -4.247088 4.663071 22 1 0 2.333902 -1.931035 4.795256 23 1 0 1.093958 -0.920107 2.910396 24 1 0 1.950027 -6.614343 0.205265 25 1 0 0.917547 -6.966369 -2.018773 26 1 0 -0.330320 -5.144424 -3.125492 27 1 0 -0.570640 -2.931764 -2.050390 28 6 0 -2.214344 -2.322315 0.627469 29 7 0 -2.834122 -3.251953 0.917628 30 7 0 -3.600139 0.010717 -0.024885 31 6 0 -4.433460 0.475518 1.004698 32 6 0 -4.091262 1.016752 2.241472 33 6 0 -5.129763 1.389506 3.088273 34 6 0 -6.471766 1.226082 2.712850 35 6 0 -6.803296 0.682852 1.477463 36 6 0 -5.778716 0.300123 0.608744 37 6 0 -5.759065 -0.287063 -0.716314 38 6 0 -4.403437 -0.459673 -1.071777 39 6 0 -4.022144 -1.012966 -2.290037 40 6 0 -5.033177 -1.391926 -3.166755 41 6 0 -6.386330 -1.225673 -2.835601 42 6 0 -6.756457 -0.676175 -1.613573 43 1 0 -7.802912 -0.551477 -1.359233 44 1 0 -7.149651 -1.532310 -3.541556 45 1 0 -4.766589 -1.822320 -4.125618 46 1 0 -2.979243 -1.142523 -2.553735 47 1 0 -7.841522 0.556558 1.191596 48 1 0 -7.257287 1.527180 3.396365 49 1 0 -4.894130 1.811128 4.058893 50 1 0 -3.057842 1.140520 2.539929 51 6 0 -2.208883 2.373390 -0.635393 52 7 0 -2.820303 3.296940 -0.961227 53 7 0 0.618581 2.425880 -0.457672 54 6 0 1.360117 2.768979 -1.600739 55 6 0 1.598697 2.017004 -2.745820 56 6 0 2.344402 2.611495 -3.759865 57 6 0 2.825205 3.922121 -3.634179 58 6 0 2.553988 4.676477 -2.497416 59 6 0 1.805771 4.102428 -1.467604 60 6 0 1.299627 4.595003 -0.198634 61 6 0 0.555205 3.550013 0.387285 62 6 0 -0.085928 3.697448 1.614566 63 6 0 0.033004 4.924011 2.258650 64 6 0 0.777466 5.971797 1.698776 65 6 0 1.410782 5.815148 0.472593 66 1 0 1.982487 6.627900 0.039109 67 1 0 0.849650 6.915594 2.227113 68 1 0 -0.464996 5.071313 3.210110 69 1 0 -0.678780 2.901120 2.052888 70 1 0 2.909359 5.696984 -2.409276 71 1 0 3.403259 4.354738 -4.442296 72 1 0 2.550735 2.048585 -4.663176 73 1 0 1.212780 1.009271 -2.840382 74 7 0 2.062066 -0.007229 -0.039875 75 6 0 2.850747 -0.676478 -0.996303 76 6 0 2.468914 -1.397077 -2.126622 77 6 0 3.467898 -1.950325 -2.919134 78 6 0 4.822762 -1.781200 -2.605075 79 6 0 5.200161 -1.044525 -1.490644 80 6 0 4.212303 -0.482316 -0.680356 81 6 0 4.262023 0.346231 0.503095 82 6 0 2.928512 0.625185 0.874616 83 6 0 2.639860 1.363226 2.016621 84 6 0 3.703204 1.850305 2.767797 85 6 0 5.033899 1.594281 2.402043 86 6 0 5.318964 0.837014 1.272653 87 1 0 6.344561 0.620770 0.993476 88 1 0 5.842191 1.985632 3.008700 89 1 0 3.492759 2.436403 3.654971 90 1 0 1.618977 1.558045 2.319754 91 1 0 6.247994 -0.897466 -1.254311 92 1 0 5.578821 -2.221924 -3.244798 93 1 0 3.190357 -2.515885 -3.801162 94 1 0 1.430505 -1.513609 -2.403686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0535837 0.0435983 0.0331892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8734.6533516043 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8734.6353809532 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.26D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.59D-07 NBFU= 1826 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 0.008582 0.001970 -0.000924 Ang= 1.01 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 0.008367 0.002347 -0.000335 Ang= 1.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 159301107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2482 2417. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-13 for 4046 4020. Error on total polarization charges = 0.09888 SCF Done: E(RB3LYP) = -2482.49642154 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0044 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.28 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004030936 -0.003105438 -0.001592470 2 6 0.000030253 -0.000951210 0.000510477 3 6 -0.002042754 0.002736646 -0.000644490 4 6 -0.001650195 0.001583681 0.001358179 5 6 -0.005622541 -0.006756678 0.000512970 6 6 -0.001493691 -0.001226616 0.000515656 7 7 0.003878806 0.000397665 -0.000417943 8 6 -0.000365687 -0.000209863 0.001085871 9 6 0.000297573 -0.000320107 -0.001851561 10 6 -0.000338412 0.000454368 -0.000449114 11 6 0.000519583 -0.000262773 0.000202675 12 6 -0.000168852 0.000049987 -0.000477113 13 6 0.000598602 0.001086194 0.000540297 14 6 -0.000499604 -0.000214730 -0.000486055 15 6 0.000527749 0.000517749 0.000587875 16 6 0.000174792 -0.000741273 0.000614557 17 6 -0.000059154 -0.000444582 -0.000077972 18 6 0.000360454 0.000076565 -0.000291016 19 6 -0.000033195 -0.000182448 -0.000459766 20 1 0.000082784 0.000242245 -0.000098326 21 1 -0.000142885 0.000224766 0.000363496 22 1 -0.000033215 -0.000056629 0.000378423 23 1 -0.000282775 -0.000067282 0.000720170 24 1 0.000088122 0.000392741 0.000071620 25 1 -0.000072114 0.000409983 -0.000096385 26 1 -0.000024627 0.000171097 -0.000279369 27 1 -0.000314679 -0.000205456 0.000018815 28 6 0.003385202 -0.003340789 -0.001331438 29 7 -0.004413652 0.005003798 0.001201897 30 7 0.003003578 0.002488669 -0.002829505 31 6 0.000483196 0.000371658 0.000318230 32 6 0.000566756 -0.000741273 0.000749278 33 6 0.000435102 -0.000383396 0.000486249 34 6 -0.000382160 -0.000026309 0.000260445 35 6 -0.000229150 0.000225586 -0.000377488 36 6 -0.000285043 0.000465091 0.000635973 37 6 0.000223650 -0.000246690 -0.001022880 38 6 -0.000700534 -0.000751766 0.000739128 39 6 0.000252034 0.000602292 0.001000463 40 6 0.000295339 0.000217877 -0.000256315 41 6 -0.000223351 0.000080586 -0.000557693 42 6 -0.000448708 -0.000372186 0.000558940 43 1 -0.000202146 -0.000001935 0.000142899 44 1 -0.000254181 0.000164133 -0.000268392 45 1 0.000178166 0.000042712 -0.000435599 46 1 0.000542091 0.000330475 -0.000311477 47 1 -0.000277608 0.000022762 -0.000145701 48 1 -0.000256979 -0.000116042 0.000185822 49 1 0.000097662 -0.000016338 0.000362238 50 1 -0.000001544 -0.000056067 0.000076498 51 6 0.001688426 0.003364089 0.001960146 52 7 -0.004204734 -0.005184480 -0.002184758 53 7 0.003427890 0.001890740 -0.000614138 54 6 0.002046755 0.000031359 -0.000634998 55 6 -0.000362340 0.000949767 -0.000387358 56 6 0.000999117 -0.000890007 -0.001415762 57 6 0.000215615 0.000899173 -0.000322948 58 6 -0.000153977 -0.000598519 -0.000131506 59 6 0.000372836 -0.000616182 -0.001673118 60 6 -0.001109116 0.000508040 0.001134463 61 6 0.000392504 -0.001124560 0.001646318 62 6 0.001478326 0.000320660 0.000033488 63 6 -0.000259135 -0.000006555 0.000511965 64 6 0.000347290 0.000146069 0.000080568 65 6 -0.000444667 0.000032514 0.000494324 66 1 0.000149013 -0.000053700 -0.000201890 67 1 -0.000200541 -0.000333691 0.000246991 68 1 -0.000226693 -0.000130338 0.000136482 69 1 -0.002103164 0.000712996 0.000672339 70 1 -0.000068966 -0.000280371 0.000724626 71 1 -0.000012827 0.000170792 -0.000250863 72 1 -0.000058537 0.000353669 -0.000275863 73 1 -0.001123361 0.001326511 0.001059643 74 7 -0.001193177 0.001998228 0.000333993 75 6 -0.000157669 -0.001172547 0.000602352 76 6 0.000741761 0.001326821 -0.000544788 77 6 -0.000207132 0.000982203 -0.000598010 78 6 -0.000436574 -0.000252750 -0.000121513 79 6 -0.000775248 0.000213485 0.000483356 80 6 0.000510407 0.000518291 0.000064128 81 6 -0.000403144 -0.000901594 0.000081561 82 6 -0.001091135 -0.002331441 0.000983209 83 6 0.002759243 0.000916210 -0.000164770 84 6 -0.001391456 -0.000526615 0.000691637 85 6 0.001217297 -0.000055617 0.000504047 86 6 0.000566007 0.000445270 -0.000880948 87 1 0.000502269 0.000355477 -0.000311488 88 1 0.000242761 -0.000038363 0.000012408 89 1 -0.000340751 -0.000194829 0.000026812 90 1 -0.001155646 -0.000304632 0.000105457 91 1 0.000117885 -0.000159690 0.000170975 92 1 0.000096289 0.000089146 -0.000391392 93 1 0.000197074 0.000133997 -0.000229639 94 1 0.000178233 -0.000090479 -0.000866615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006756678 RMS 0.001219587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006993154 RMS 0.000977659 Search for a local minimum. Step number 105 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 105 94 ITU= 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 -1 ITU= -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 -1 ITU= 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 -1 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00062 0.00331 0.00437 0.00661 Eigenvalues --- 0.00794 0.00898 0.01021 0.01254 0.01301 Eigenvalues --- 0.01416 0.01464 0.01564 0.01659 0.01722 Eigenvalues --- 0.01738 0.01759 0.01778 0.01830 0.01867 Eigenvalues --- 0.01881 0.01888 0.01896 0.01905 0.01916 Eigenvalues --- 0.01931 0.01948 0.01955 0.01976 0.01987 Eigenvalues --- 0.01995 0.02014 0.02040 0.02053 0.02061 Eigenvalues --- 0.02089 0.02101 0.02114 0.02121 0.02121 Eigenvalues --- 0.02123 0.02125 0.02127 0.02133 0.02138 Eigenvalues --- 0.02144 0.02145 0.02152 0.02153 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.02160 0.02160 Eigenvalues --- 0.02162 0.02163 0.02163 0.02168 0.02169 Eigenvalues --- 0.02177 0.02181 0.02185 0.02188 0.02190 Eigenvalues --- 0.02193 0.02194 0.02196 0.02198 0.02198 Eigenvalues --- 0.02203 0.02205 0.02208 0.02210 0.02214 Eigenvalues --- 0.02224 0.02230 0.02251 0.02276 0.02352 Eigenvalues --- 0.02398 0.02449 0.02527 0.02640 0.02876 Eigenvalues --- 0.03228 0.03536 0.05091 0.05281 0.05345 Eigenvalues --- 0.06610 0.07181 0.08953 0.12970 0.13764 Eigenvalues --- 0.14117 0.14833 0.15199 0.15439 0.15501 Eigenvalues --- 0.15836 0.15882 0.15936 0.15951 0.15983 Eigenvalues --- 0.15990 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16015 0.16021 0.16034 0.16058 0.16152 Eigenvalues --- 0.16686 0.18701 0.19397 0.20092 0.20388 Eigenvalues --- 0.20893 0.21781 0.21875 0.21976 0.21988 Eigenvalues --- 0.22001 0.22008 0.22016 0.22190 0.22259 Eigenvalues --- 0.22464 0.22575 0.22596 0.22632 0.22756 Eigenvalues --- 0.22774 0.23040 0.23234 0.23693 0.23868 Eigenvalues --- 0.24018 0.24161 0.24389 0.24518 0.24542 Eigenvalues --- 0.24593 0.24760 0.24914 0.24968 0.24993 Eigenvalues --- 0.25087 0.25224 0.25291 0.25741 0.26035 Eigenvalues --- 0.26712 0.26986 0.29183 0.31502 0.33286 Eigenvalues --- 0.33861 0.35203 0.35499 0.35530 0.35553 Eigenvalues --- 0.35563 0.35566 0.35570 0.35572 0.35579 Eigenvalues --- 0.35581 0.35582 0.35582 0.35583 0.35587 Eigenvalues --- 0.35587 0.35591 0.35592 0.35599 0.35602 Eigenvalues --- 0.35603 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35616 0.35667 0.35684 0.35712 0.35758 Eigenvalues --- 0.35816 0.35887 0.35971 0.36051 0.36160 Eigenvalues --- 0.36412 0.36679 0.36905 0.37576 0.38536 Eigenvalues --- 0.38626 0.39135 0.39516 0.40214 0.40597 Eigenvalues --- 0.40674 0.40857 0.41306 0.41361 0.41753 Eigenvalues --- 0.41826 0.42332 0.42431 0.42625 0.42748 Eigenvalues --- 0.42808 0.42844 0.42886 0.42979 0.43036 Eigenvalues --- 0.43227 0.43489 0.43566 0.43733 0.43839 Eigenvalues --- 0.43978 0.44218 0.44527 0.44555 0.44598 Eigenvalues --- 0.44647 0.44748 0.44788 0.45075 0.45347 Eigenvalues --- 0.45407 0.45912 0.46072 0.46223 0.46283 Eigenvalues --- 0.46316 0.46374 0.46535 0.46600 0.46698 Eigenvalues --- 0.46848 0.46959 0.46984 0.47010 0.47023 Eigenvalues --- 0.47110 0.47185 0.47340 0.47360 0.47405 Eigenvalues --- 0.47436 0.47472 0.47710 0.47892 0.48695 Eigenvalues --- 0.50160 0.50215 0.53652 0.61236 1.28418 Eigenvalues --- 1.34642 RFO step: Lambda=-1.90749712D-03 EMin= 6.57166266D-06 Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.04807651 RMS(Int)= 0.00027133 Iteration 2 RMS(Cart)= 0.00080472 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66647 0.00169 0.00000 0.00046 0.00044 2.66691 R2 2.66845 0.00019 0.00000 -0.00164 -0.00163 2.66681 R3 2.66906 0.00001 0.00000 0.00146 0.00146 2.67051 R4 2.67145 -0.00595 0.00000 -0.01011 -0.01014 2.66132 R5 2.66011 0.00140 0.00000 0.00451 0.00451 2.66462 R6 2.64350 -0.00086 0.00000 -0.00273 -0.00273 2.64077 R7 2.70892 -0.00284 0.00000 -0.00608 -0.00608 2.70284 R8 2.63151 0.00447 0.00000 0.00858 0.00861 2.64012 R9 2.65898 0.00277 0.00000 0.00834 0.00834 2.66732 R10 2.66660 -0.00415 0.00000 -0.00673 -0.00670 2.65990 R11 2.70782 -0.00186 0.00000 -0.00513 -0.00513 2.70268 R12 2.67436 -0.00307 0.00000 -0.00795 -0.00795 2.66641 R13 2.66083 -0.00121 0.00000 -0.00201 -0.00201 2.65883 R14 2.65702 -0.00140 0.00000 -0.00129 -0.00129 2.65573 R15 2.63487 -0.00211 0.00000 -0.00519 -0.00518 2.62968 R16 2.66932 -0.00052 0.00000 -0.00214 -0.00213 2.66720 R17 2.62753 -0.00087 0.00000 -0.00099 -0.00099 2.62654 R18 2.04593 -0.00030 0.00000 -0.00081 -0.00081 2.04512 R19 2.64974 -0.00039 0.00000 -0.00130 -0.00130 2.64844 R20 2.04859 -0.00029 0.00000 -0.00076 -0.00076 2.04783 R21 2.62289 -0.00010 0.00000 0.00054 0.00053 2.62342 R22 2.04858 -0.00040 0.00000 -0.00119 -0.00119 2.04739 R23 2.64008 -0.00067 0.00000 -0.00128 -0.00128 2.63879 R24 2.04910 -0.00037 0.00000 -0.00110 -0.00110 2.04800 R25 2.73400 -0.00020 0.00000 -0.00027 -0.00027 2.73373 R26 2.66816 -0.00067 0.00000 -0.00043 -0.00044 2.66773 R27 2.63821 0.00025 0.00000 0.00032 0.00031 2.63852 R28 2.63092 -0.00170 0.00000 -0.00304 -0.00304 2.62788 R29 2.62731 -0.00014 0.00000 -0.00061 -0.00061 2.62670 R30 2.04499 -0.00022 0.00000 -0.00107 -0.00107 2.04392 R31 2.65002 -0.00048 0.00000 -0.00148 -0.00148 2.64855 R32 2.04872 -0.00034 0.00000 -0.00099 -0.00099 2.04774 R33 2.62435 -0.00026 0.00000 -0.00067 -0.00066 2.62368 R34 2.04832 -0.00030 0.00000 -0.00086 -0.00086 2.04746 R35 2.04879 -0.00026 0.00000 -0.00079 -0.00079 2.04800 R36 2.18142 -0.00670 0.00000 -0.00528 -0.00528 2.17614 R37 2.65270 -0.00107 0.00000 -0.00452 -0.00451 2.64819 R38 2.64733 0.00038 0.00000 0.00096 0.00096 2.64829 R39 2.63184 -0.00158 0.00000 -0.00316 -0.00316 2.62868 R40 2.67064 -0.00068 0.00000 -0.00093 -0.00093 2.66971 R41 2.62835 -0.00060 0.00000 -0.00121 -0.00121 2.62714 R42 2.04611 -0.00003 0.00000 -0.00011 -0.00011 2.04599 R43 2.65143 -0.00098 0.00000 -0.00205 -0.00205 2.64938 R44 2.04876 -0.00035 0.00000 -0.00094 -0.00094 2.04781 R45 2.62610 -0.00094 0.00000 -0.00176 -0.00175 2.62435 R46 2.04832 -0.00034 0.00000 -0.00094 -0.00094 2.04739 R47 2.63948 -0.00041 0.00000 -0.00054 -0.00054 2.63894 R48 2.04892 -0.00031 0.00000 -0.00081 -0.00081 2.04811 R49 2.73909 -0.00106 0.00000 -0.00325 -0.00326 2.73584 R50 2.66838 -0.00003 0.00000 0.00113 0.00112 2.66950 R51 2.63972 -0.00046 0.00000 -0.00076 -0.00076 2.63896 R52 2.62915 -0.00036 0.00000 -0.00040 -0.00041 2.62874 R53 2.62831 -0.00056 0.00000 -0.00118 -0.00117 2.62713 R54 2.04751 -0.00064 0.00000 -0.00138 -0.00138 2.04613 R55 2.65123 -0.00082 0.00000 -0.00186 -0.00186 2.64937 R56 2.04905 -0.00045 0.00000 -0.00122 -0.00122 2.04783 R57 2.62685 -0.00114 0.00000 -0.00245 -0.00244 2.62441 R58 2.04846 -0.00040 0.00000 -0.00107 -0.00107 2.04740 R59 2.04868 -0.00023 0.00000 -0.00058 -0.00058 2.04810 R60 2.18175 -0.00699 0.00000 -0.00559 -0.00559 2.17616 R61 2.65518 -0.00002 0.00000 0.00010 0.00010 2.65528 R62 2.66018 -0.00036 0.00000 -0.00048 -0.00047 2.65971 R63 2.62774 -0.00055 0.00000 -0.00173 -0.00172 2.62601 R64 2.66875 -0.00010 0.00000 -0.00119 -0.00118 2.66756 R65 2.63058 -0.00151 0.00000 -0.00353 -0.00353 2.62705 R66 2.04702 -0.00154 0.00000 -0.00436 -0.00436 2.04266 R67 2.64879 -0.00066 0.00000 -0.00035 -0.00036 2.64843 R68 2.04877 -0.00040 0.00000 -0.00098 -0.00098 2.04779 R69 2.62858 -0.00223 0.00000 -0.00454 -0.00455 2.62404 R70 2.04785 -0.00011 0.00000 -0.00046 -0.00046 2.04739 R71 2.63877 -0.00037 0.00000 -0.00050 -0.00050 2.63828 R72 2.04884 -0.00030 0.00000 -0.00080 -0.00080 2.04804 R73 2.74440 -0.00361 0.00000 -0.01024 -0.01025 2.73415 R74 2.66543 0.00031 0.00000 0.00084 0.00084 2.66627 R75 2.63998 -0.00059 0.00000 -0.00138 -0.00139 2.63859 R76 2.63141 -0.00108 0.00000 -0.00193 -0.00193 2.62949 R77 2.62763 -0.00027 0.00000 -0.00092 -0.00091 2.62673 R78 2.05080 -0.00193 0.00000 -0.00525 -0.00525 2.04555 R79 2.64935 -0.00040 0.00000 -0.00096 -0.00096 2.64839 R80 2.04839 -0.00024 0.00000 -0.00062 -0.00062 2.04778 R81 2.62471 -0.00077 0.00000 -0.00118 -0.00119 2.62352 R82 2.04850 -0.00040 0.00000 -0.00113 -0.00113 2.04737 R83 2.04869 -0.00020 0.00000 -0.00070 -0.00070 2.04799 R84 2.66221 -0.00157 0.00000 -0.00497 -0.00498 2.65724 R85 2.66376 -0.00246 0.00000 -0.00685 -0.00684 2.65691 R86 2.63390 -0.00273 0.00000 -0.00514 -0.00514 2.62876 R87 2.66669 0.00019 0.00000 0.00086 0.00084 2.66754 R88 2.62674 -0.00030 0.00000 -0.00052 -0.00052 2.62622 R89 2.04286 -0.00004 0.00000 -0.00018 -0.00018 2.04268 R90 2.64757 0.00054 0.00000 0.00084 0.00084 2.64841 R91 2.04829 -0.00021 0.00000 -0.00038 -0.00038 2.04791 R92 2.62330 -0.00048 0.00000 -0.00020 -0.00020 2.62310 R93 2.04851 -0.00034 0.00000 -0.00097 -0.00097 2.04754 R94 2.63785 0.00023 0.00000 0.00109 0.00109 2.63894 R95 2.04879 -0.00017 0.00000 -0.00069 -0.00069 2.04810 R96 2.73163 -0.00017 0.00000 0.00002 0.00002 2.73165 R97 2.66853 -0.00072 0.00000 -0.00040 -0.00038 2.66815 R98 2.63900 -0.00032 0.00000 -0.00025 -0.00024 2.63876 R99 2.62679 0.00018 0.00000 0.00134 0.00135 2.62813 R100 2.62680 -0.00031 0.00000 -0.00073 -0.00073 2.62607 R101 2.04584 -0.00117 0.00000 -0.00308 -0.00308 2.04276 R102 2.65241 -0.00174 0.00000 -0.00394 -0.00395 2.64846 R103 2.04831 -0.00019 0.00000 -0.00038 -0.00038 2.04793 R104 2.62545 -0.00097 0.00000 -0.00237 -0.00237 2.62308 R105 2.04800 -0.00020 0.00000 -0.00049 -0.00049 2.04751 R106 2.04977 -0.00063 0.00000 -0.00161 -0.00161 2.04816 A1 2.07261 0.00095 0.00000 0.00709 0.00707 2.07968 A2 2.11498 -0.00241 0.00000 -0.01017 -0.01017 2.10481 A3 2.09559 0.00146 0.00000 0.00309 0.00309 2.09868 A4 2.09287 -0.00043 0.00000 -0.00312 -0.00317 2.08971 A5 2.10543 0.00678 0.00000 0.02191 0.02193 2.12736 A6 2.08466 -0.00635 0.00000 -0.01873 -0.01871 2.06595 A7 2.11559 0.00094 0.00000 0.00108 0.00105 2.11664 A8 2.10149 -0.00271 0.00000 -0.00863 -0.00863 2.09287 A9 2.06497 0.00177 0.00000 0.00726 0.00727 2.07224 A10 2.06957 -0.00028 0.00000 0.00204 0.00206 2.07163 A11 2.11513 -0.00229 0.00000 -0.00830 -0.00832 2.10681 A12 2.09847 0.00257 0.00000 0.00630 0.00628 2.10475 A13 2.11770 -0.00053 0.00000 -0.00218 -0.00228 2.11543 A14 2.07171 0.00144 0.00000 0.00200 0.00182 2.07353 A15 2.09355 -0.00093 0.00000 -0.00045 -0.00064 2.09291 A16 2.09546 -0.00062 0.00000 -0.00363 -0.00362 2.09184 A17 2.10840 0.00463 0.00000 0.01299 0.01293 2.12134 A18 2.07905 -0.00403 0.00000 -0.00966 -0.00971 2.06934 A19 2.19551 0.00136 0.00000 0.00333 0.00332 2.19883 A20 2.19047 -0.00136 0.00000 -0.00098 -0.00099 2.18948 A21 1.88940 -0.00003 0.00000 -0.00119 -0.00121 1.88819 A22 2.26274 -0.00016 0.00000 -0.00101 -0.00103 2.26170 A23 1.89717 -0.00019 0.00000 0.00044 0.00042 1.89759 A24 2.12291 0.00036 0.00000 0.00086 0.00085 2.12376 A25 2.05458 0.00000 0.00000 -0.00024 -0.00024 2.05434 A26 2.12169 0.00008 0.00000 0.00155 0.00154 2.12323 A27 2.10689 -0.00009 0.00000 -0.00126 -0.00127 2.10562 A28 2.11774 0.00019 0.00000 0.00087 0.00087 2.11861 A29 2.07978 -0.00025 0.00000 -0.00162 -0.00162 2.07816 A30 2.08566 0.00006 0.00000 0.00076 0.00076 2.08642 A31 2.10612 -0.00028 0.00000 -0.00117 -0.00118 2.10495 A32 2.08599 0.00011 0.00000 0.00027 0.00027 2.08626 A33 2.09105 0.00017 0.00000 0.00093 0.00093 2.09198 A34 2.07812 -0.00030 0.00000 -0.00084 -0.00084 2.07728 A35 2.10305 0.00031 0.00000 0.00188 0.00188 2.10493 A36 2.10200 -0.00002 0.00000 -0.00103 -0.00103 2.10097 A37 2.08685 0.00002 0.00000 0.00055 0.00056 2.08741 A38 1.86822 0.00041 0.00000 0.00188 0.00187 1.87009 A39 2.32810 -0.00043 0.00000 -0.00244 -0.00245 2.32565 A40 1.87252 -0.00104 0.00000 -0.00325 -0.00326 1.86926 A41 2.32504 0.00090 0.00000 0.00249 0.00250 2.32754 A42 2.08505 0.00014 0.00000 0.00077 0.00077 2.08582 A43 1.89609 0.00085 0.00000 0.00271 0.00270 1.89879 A44 2.25851 -0.00087 0.00000 -0.00115 -0.00114 2.25737 A45 2.12742 0.00002 0.00000 -0.00151 -0.00151 2.12591 A46 2.05142 0.00027 0.00000 0.00183 0.00182 2.05324 A47 2.12388 -0.00070 0.00000 -0.00253 -0.00254 2.12134 A48 2.10782 0.00044 0.00000 0.00078 0.00077 2.10860 A49 2.11830 0.00004 0.00000 -0.00019 -0.00018 2.11812 A50 2.07976 -0.00011 0.00000 -0.00068 -0.00068 2.07908 A51 2.08509 0.00008 0.00000 0.00090 0.00089 2.08599 A52 2.10632 -0.00020 0.00000 -0.00050 -0.00051 2.10581 A53 2.08549 0.00011 0.00000 0.00080 0.00079 2.08628 A54 2.09116 0.00010 0.00000 -0.00012 -0.00013 2.09103 A55 2.07714 -0.00026 0.00000 -0.00020 -0.00021 2.07694 A56 2.10092 0.00021 0.00000 0.00100 0.00100 2.10192 A57 2.10503 0.00005 0.00000 -0.00075 -0.00075 2.10428 A58 2.18832 0.00120 0.00000 0.00621 0.00621 2.19453 A59 2.19950 -0.00096 0.00000 -0.00647 -0.00648 2.19302 A60 1.89535 -0.00024 0.00000 0.00029 0.00028 1.89563 A61 2.25770 -0.00050 0.00000 -0.00133 -0.00132 2.25638 A62 1.89494 0.00044 0.00000 0.00117 0.00116 1.89610 A63 2.13048 0.00006 0.00000 0.00015 0.00015 2.13063 A64 2.05032 -0.00001 0.00000 0.00008 0.00008 2.05039 A65 2.12200 -0.00008 0.00000 -0.00033 -0.00033 2.12167 A66 2.11085 0.00010 0.00000 0.00027 0.00027 2.11112 A67 2.11769 0.00018 0.00000 0.00042 0.00042 2.11811 A68 2.07947 -0.00007 0.00000 -0.00006 -0.00006 2.07940 A69 2.08602 -0.00011 0.00000 -0.00035 -0.00035 2.08567 A70 2.10782 -0.00010 0.00000 -0.00034 -0.00034 2.10747 A71 2.08526 0.00003 0.00000 0.00015 0.00015 2.08541 A72 2.09010 0.00007 0.00000 0.00019 0.00019 2.09030 A73 2.07718 -0.00010 0.00000 0.00008 0.00007 2.07725 A74 2.10407 -0.00001 0.00000 -0.00045 -0.00045 2.10363 A75 2.10193 0.00011 0.00000 0.00037 0.00037 2.10230 A76 2.08288 -0.00002 0.00000 -0.00040 -0.00040 2.08247 A77 1.86868 0.00000 0.00000 -0.00021 -0.00023 1.86845 A78 2.33163 0.00002 0.00000 0.00062 0.00063 2.33225 A79 1.86781 0.00013 0.00000 0.00056 0.00055 1.86836 A80 2.33279 -0.00007 0.00000 -0.00041 -0.00039 2.33240 A81 2.08258 -0.00006 0.00000 -0.00015 -0.00016 2.08243 A82 1.89794 -0.00032 0.00000 -0.00170 -0.00171 1.89622 A83 2.25331 0.00057 0.00000 0.00286 0.00287 2.25617 A84 2.13194 -0.00025 0.00000 -0.00118 -0.00119 2.13074 A85 2.05003 -0.00002 0.00000 0.00036 0.00034 2.05037 A86 2.12287 -0.00025 0.00000 -0.00130 -0.00129 2.12157 A87 2.11028 0.00027 0.00000 0.00095 0.00096 2.11124 A88 2.11769 0.00011 0.00000 0.00038 0.00037 2.11806 A89 2.07928 0.00002 0.00000 0.00015 0.00015 2.07943 A90 2.08621 -0.00013 0.00000 -0.00052 -0.00052 2.08569 A91 2.10733 0.00013 0.00000 0.00017 0.00017 2.10749 A92 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3.13802 D205 3.12105 -0.00011 0.00000 0.00102 0.00102 3.12207 D206 -0.04503 0.00048 0.00000 0.02126 0.02123 -0.02381 D207 -0.00252 0.00011 0.00000 0.00486 0.00485 0.00233 D208 3.11458 0.00070 0.00000 0.02510 0.02506 3.13964 D209 -0.00693 0.00005 0.00000 0.00133 0.00133 -0.00561 D210 3.12941 0.00022 0.00000 0.00709 0.00709 3.13650 D211 -3.12443 -0.00051 0.00000 -0.01850 -0.01854 3.14021 D212 0.01191 -0.00034 0.00000 -0.01274 -0.01278 -0.00086 D213 0.00956 -0.00016 0.00000 -0.00598 -0.00599 0.00357 D214 3.14127 0.00009 0.00000 0.00242 0.00242 -3.13949 D215 -3.12677 -0.00033 0.00000 -0.01175 -0.01178 -3.13855 D216 0.00494 -0.00008 0.00000 -0.00336 -0.00336 0.00158 D217 -0.00241 0.00011 0.00000 0.00435 0.00435 0.00194 D218 3.13693 0.00014 0.00000 0.00504 0.00504 -3.14121 D219 -3.13408 -0.00015 0.00000 -0.00410 -0.00410 -3.13818 D220 0.00526 -0.00012 0.00000 -0.00340 -0.00341 0.00185 D221 0.04988 0.00008 0.00000 -0.01023 -0.01024 0.03965 D222 -3.12919 -0.00024 0.00000 -0.01415 -0.01414 3.13986 D223 -3.09218 0.00007 0.00000 -0.00467 -0.00472 -3.09689 D224 0.01194 -0.00026 0.00000 -0.00859 -0.00862 0.00332 D225 3.13238 0.00008 0.00000 0.01035 0.01035 -3.14046 D226 0.04433 -0.00006 0.00000 -0.00545 -0.00539 0.03893 D227 -0.00874 0.00009 0.00000 0.00474 0.00478 -0.00396 D228 -3.09680 -0.00004 0.00000 -0.01107 -0.01097 -3.10776 D229 3.12810 -0.00033 0.00000 -0.00998 -0.00997 3.11813 D230 0.00866 -0.00051 0.00000 -0.02240 -0.02237 -0.01370 D231 0.02796 0.00006 0.00000 -0.00550 -0.00550 0.02246 D232 -3.09148 -0.00013 0.00000 -0.01792 -0.01789 -3.10937 D233 -3.13473 0.00025 0.00000 0.00877 0.00880 -3.12593 D234 -0.01043 0.00032 0.00000 0.00901 0.00901 -0.00141 D235 -0.02667 -0.00010 0.00000 0.00492 0.00493 -0.02174 D236 3.09763 -0.00003 0.00000 0.00517 0.00515 3.10277 D237 -0.01136 0.00006 0.00000 0.00361 0.00359 -0.00776 D238 3.13940 -0.00009 0.00000 -0.00127 -0.00129 3.13811 D239 3.10847 0.00023 0.00000 0.01568 0.01571 3.12418 D240 -0.02396 0.00008 0.00000 0.01080 0.01083 -0.01313 D241 -0.00677 -0.00015 0.00000 -0.00105 -0.00105 -0.00782 D242 -3.13768 -0.00014 0.00000 -0.00341 -0.00341 -3.14109 D243 3.12563 0.00000 0.00000 0.00384 0.00385 3.12948 D244 -0.00529 0.00001 0.00000 0.00148 0.00149 -0.00380 D245 0.00839 0.00011 0.00000 0.00037 0.00038 0.00877 D246 -3.12321 0.00002 0.00000 -0.00411 -0.00408 -3.12729 D247 3.13926 0.00011 0.00000 0.00276 0.00276 -3.14117 D248 0.00766 0.00001 0.00000 -0.00171 -0.00170 0.00596 D249 0.00797 -0.00001 0.00000 -0.00235 -0.00235 0.00562 D250 -3.11104 -0.00008 0.00000 -0.00258 -0.00254 -3.11358 D251 3.13961 0.00008 0.00000 0.00207 0.00207 -3.14150 D252 0.02060 0.00001 0.00000 0.00185 0.00189 0.02249 D253 0.00498 -0.00026 0.00000 -0.00602 -0.00599 -0.00101 D254 3.11968 -0.00009 0.00000 0.00452 0.00461 3.12429 D255 3.12607 -0.00019 0.00000 -0.00583 -0.00584 3.12023 D256 -0.04242 -0.00002 0.00000 0.00471 0.00476 -0.03765 D257 0.00229 0.00010 0.00000 0.00080 0.00077 0.00306 D258 3.09602 0.00012 0.00000 0.01450 0.01453 3.11055 D259 -3.11649 -0.00009 0.00000 -0.00836 -0.00836 -3.12484 D260 -0.02277 -0.00006 0.00000 0.00533 0.00541 -0.01736 D261 -3.10862 -0.00011 0.00000 -0.01178 -0.01186 -3.12047 D262 0.02427 -0.00007 0.00000 -0.00736 -0.00740 0.01686 D263 0.00331 0.00009 0.00000 -0.00008 -0.00012 0.00319 D264 3.13619 0.00013 0.00000 0.00434 0.00434 3.14053 D265 3.11046 0.00008 0.00000 0.00858 0.00850 3.11896 D266 -0.03125 0.00024 0.00000 0.01552 0.01547 -0.01579 D267 0.02811 -0.00006 0.00000 -0.00877 -0.00881 0.01930 D268 -3.11360 0.00010 0.00000 -0.00183 -0.00185 -3.11545 D269 -0.01489 0.00015 0.00000 0.00724 0.00722 -0.00767 D270 3.13033 0.00014 0.00000 0.00696 0.00696 3.13729 D271 3.12682 -0.00001 0.00000 0.00037 0.00033 3.12715 D272 -0.01114 -0.00002 0.00000 0.00009 0.00007 -0.01108 D273 -0.00398 -0.00011 0.00000 -0.00209 -0.00207 -0.00605 D274 -3.13935 -0.00006 0.00000 -0.00152 -0.00152 -3.14087 D275 3.13396 -0.00009 0.00000 -0.00179 -0.00180 3.13216 D276 -0.00141 -0.00005 0.00000 -0.00123 -0.00125 -0.00266 D277 0.00974 -0.00001 0.00000 -0.00153 -0.00154 0.00821 D278 -3.12309 -0.00005 0.00000 -0.00601 -0.00603 -3.12912 D279 -3.13809 -0.00005 0.00000 -0.00210 -0.00209 -3.14018 D280 0.01227 -0.00010 0.00000 -0.00658 -0.00659 0.00567 Item Value Threshold Converged? Maximum Force 0.006993 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.270617 0.001800 NO RMS Displacement 0.047953 0.001200 NO Predicted change in Energy=-2.210695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662423 -0.004166 -0.013094 2 6 0 -0.045364 1.199405 -0.218357 3 6 0 -1.453400 1.186198 -0.242607 4 6 0 -2.171982 0.010469 -0.009957 5 6 0 -1.465908 -1.169761 0.235771 6 6 0 -0.058768 -1.195844 0.213440 7 7 0 0.597466 -2.418797 0.467757 8 6 0 0.543990 -3.569344 -0.340332 9 6 0 -0.049764 -3.751529 -1.585615 10 6 0 0.066347 -5.002528 -2.180054 11 6 0 0.762804 -6.045843 -1.555059 12 6 0 1.355158 -5.856329 -0.313910 13 6 0 1.244959 -4.609978 0.306062 14 6 0 1.713188 -4.087314 1.571098 15 6 0 1.286336 -2.743936 1.648756 16 6 0 1.507520 -1.968988 2.782041 17 6 0 2.203757 -2.550588 3.835166 18 6 0 2.659710 -3.874068 3.765496 19 6 0 2.412891 -4.649520 2.640602 20 1 0 2.748609 -5.679017 2.596408 21 1 0 3.200257 -4.297568 4.603567 22 1 0 2.393212 -1.966941 4.728299 23 1 0 1.149975 -0.950440 2.849654 24 1 0 1.893642 -6.663148 0.169418 25 1 0 0.836923 -7.008380 -2.046847 26 1 0 -0.391338 -5.170087 -3.147927 27 1 0 -0.586533 -2.953049 -2.081127 28 6 0 -2.195783 -2.350238 0.581059 29 7 0 -2.793458 -3.288436 0.878838 30 7 0 -3.583414 0.013989 -0.021705 31 6 0 -4.409634 0.434266 1.029265 32 6 0 -4.059349 0.915226 2.286629 33 6 0 -5.091395 1.258910 3.152353 34 6 0 -6.435093 1.123198 2.776001 35 6 0 -6.775158 0.636096 1.520732 36 6 0 -5.757062 0.283953 0.632137 37 6 0 -5.746071 -0.248288 -0.714175 38 6 0 -4.392436 -0.404839 -1.086614 39 6 0 -4.021379 -0.892318 -2.335517 40 6 0 -5.038974 -1.233500 -3.219147 41 6 0 -6.388667 -1.089727 -2.868113 42 6 0 -6.749370 -0.597941 -1.620419 43 1 0 -7.793857 -0.485093 -1.354057 44 1 0 -7.157137 -1.364915 -3.580543 45 1 0 -4.780386 -1.617117 -4.199096 46 1 0 -2.981013 -1.003469 -2.614206 47 1 0 -7.815115 0.528114 1.235280 48 1 0 -7.215228 1.400020 3.474986 49 1 0 -4.849037 1.637753 4.138280 50 1 0 -3.023892 1.019061 2.585415 51 6 0 -2.172138 2.375932 -0.579730 52 7 0 -2.759950 3.320875 -0.875849 53 7 0 0.616840 2.426821 -0.426185 54 6 0 1.330746 2.800375 -1.577334 55 6 0 1.575384 2.074945 -2.737059 56 6 0 2.294971 2.699112 -3.749580 57 6 0 2.750768 4.017475 -3.614134 58 6 0 2.480911 4.744461 -2.462256 59 6 0 1.757947 4.138062 -1.433305 60 6 0 1.264929 4.607435 -0.156590 61 6 0 0.549390 3.542088 0.429716 62 6 0 -0.067607 3.670359 1.670295 63 6 0 0.040344 4.893649 2.321463 64 6 0 0.750297 5.961566 1.756096 65 6 0 1.365517 5.825228 0.519036 66 1 0 1.914892 6.650734 0.081726 67 1 0 0.816741 6.901344 2.291082 68 1 0 -0.435624 5.019884 3.286754 69 1 0 -0.618257 2.854117 2.120020 70 1 0 2.816501 5.770439 -2.365716 71 1 0 3.310082 4.474861 -4.421472 72 1 0 2.503006 2.152469 -4.661823 73 1 0 1.220404 1.060522 -2.852575 74 7 0 2.075255 -0.021197 -0.039233 75 6 0 2.868328 -0.659059 -1.009501 76 6 0 2.483429 -1.357610 -2.149231 77 6 0 3.484572 -1.872269 -2.964216 78 6 0 4.840089 -1.689131 -2.658975 79 6 0 5.218751 -0.975223 -1.530380 80 6 0 4.228939 -0.450471 -0.696698 81 6 0 4.270283 0.346220 0.508760 82 6 0 2.933340 0.596385 0.887620 83 6 0 2.627580 1.313399 2.039394 84 6 0 3.682941 1.800758 2.800860 85 6 0 5.015606 1.573110 2.431548 86 6 0 5.315769 0.842782 1.289939 87 1 0 6.345968 0.656262 1.009568 88 1 0 5.815979 1.966052 3.047148 89 1 0 3.466547 2.365588 3.700072 90 1 0 1.604759 1.485544 2.343896 91 1 0 6.266808 -0.821892 -1.300795 92 1 0 5.596519 -2.102749 -3.315275 93 1 0 3.207516 -2.422776 -3.855621 94 1 0 1.442244 -1.493174 -2.406116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532194 0.0437387 0.0332230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.4505579794 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.4324662506 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.66D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 -0.007642 -0.001614 -0.000372 Ang= -0.90 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160966875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 5390 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 5973 5937. Error on total polarization charges = 0.09888 SCF Done: E(RB3LYP) = -2482.49739896 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104257 -0.000198136 -0.000156940 2 6 0.000150067 -0.000144156 -0.000271570 3 6 -0.000029140 -0.000033805 -0.000131130 4 6 0.000284641 -0.000046182 0.000113216 5 6 -0.000230593 -0.000365405 0.000207581 6 6 -0.000189585 -0.000147078 0.000005210 7 7 0.000194805 0.000170396 -0.000175760 8 6 0.000044039 -0.000019624 0.000086007 9 6 0.000097520 -0.000010093 -0.000010463 10 6 -0.000038143 0.000098259 0.000040701 11 6 0.000020887 -0.000020005 -0.000054332 12 6 0.000010221 0.000072929 0.000024047 13 6 -0.000022577 -0.000047788 0.000041244 14 6 -0.000007271 0.000112496 -0.000102037 15 6 -0.000079600 0.000109705 -0.000122917 16 6 0.000163986 -0.000047522 0.000224354 17 6 -0.000071575 -0.000143098 -0.000070341 18 6 -0.000015420 0.000117479 -0.000074784 19 6 0.000025681 -0.000073208 0.000069911 20 1 0.000018350 -0.000013365 0.000045179 21 1 -0.000005733 0.000021771 -0.000012410 22 1 0.000005336 0.000031340 -0.000000965 23 1 -0.000007779 -0.000104774 0.000244753 24 1 -0.000000237 -0.000010818 -0.000005538 25 1 -0.000015036 -0.000004773 0.000005999 26 1 0.000019644 -0.000005158 -0.000004793 27 1 -0.000061241 -0.000000912 0.000056561 28 6 0.000378408 -0.000052772 -0.000001626 29 7 -0.000180558 0.000184635 -0.000015240 30 7 -0.000228344 0.000136609 -0.000230189 31 6 0.000188725 0.000188218 0.000056397 32 6 -0.000064794 -0.000044601 0.000024633 33 6 0.000021667 -0.000030417 0.000012586 34 6 -0.000012601 0.000001607 0.000010125 35 6 0.000010595 -0.000128985 -0.000039239 36 6 -0.000042120 0.000170862 0.000032685 37 6 -0.000038163 -0.000144865 -0.000072494 38 6 0.000056662 -0.000244349 -0.000014748 39 6 -0.000118264 0.000122539 0.000059155 40 6 0.000007726 0.000029576 -0.000004707 41 6 0.000006145 -0.000010666 -0.000033763 42 6 0.000001668 0.000116141 0.000058728 43 1 0.000006221 -0.000011317 -0.000019757 44 1 0.000000889 -0.000003897 0.000003898 45 1 -0.000003767 -0.000008892 0.000006109 46 1 0.000010743 0.000068202 -0.000028450 47 1 -0.000000479 0.000015808 0.000019128 48 1 0.000001480 0.000011314 -0.000009551 49 1 -0.000002707 0.000009033 -0.000012786 50 1 -0.000015392 -0.000021545 0.000007410 51 6 0.000190713 0.000108160 0.000209463 52 7 -0.000149632 -0.000179924 -0.000128476 53 7 0.000019247 0.000246638 0.000252594 54 6 -0.000010339 0.000015525 -0.000179639 55 6 -0.000153118 -0.000115170 0.000027961 56 6 -0.000013993 0.000013850 0.000016931 57 6 0.000008418 -0.000135087 -0.000008895 58 6 0.000050694 -0.000018079 -0.000032221 59 6 0.000036041 0.000137969 -0.000081636 60 6 -0.000107093 0.000102738 0.000155804 61 6 -0.000017002 -0.000211950 -0.000084852 62 6 0.000193009 0.000084153 0.000031537 63 6 -0.000029441 0.000002897 -0.000036744 64 6 0.000021855 -0.000012187 0.000013409 65 6 0.000000154 -0.000085900 -0.000070825 66 1 0.000012869 0.000033923 -0.000010568 67 1 -0.000010554 0.000010174 -0.000000669 68 1 0.000004647 0.000029718 -0.000004500 69 1 -0.000219435 -0.000040739 -0.000022346 70 1 -0.000023901 0.000001858 0.000039808 71 1 0.000008870 0.000013812 0.000023229 72 1 -0.000008057 0.000042556 0.000032576 73 1 -0.000019817 -0.000049720 0.000086640 74 7 -0.000018429 0.000423220 -0.000175799 75 6 -0.000033052 -0.000186142 0.000056706 76 6 0.000006713 0.000292129 0.000109428 77 6 -0.000079657 0.000071432 0.000027240 78 6 -0.000007310 -0.000010017 0.000018314 79 6 0.000049113 -0.000005625 -0.000012773 80 6 0.000064003 0.000059628 0.000196861 81 6 0.000049713 -0.000127590 -0.000183832 82 6 -0.000093300 -0.000063086 -0.000065805 83 6 0.000213894 0.000044857 0.000112971 84 6 -0.000095642 0.000016867 -0.000004337 85 6 0.000010693 -0.000026465 -0.000002906 86 6 -0.000076514 0.000046320 -0.000002937 87 1 0.000004525 -0.000023787 0.000015820 88 1 0.000000199 0.000024425 -0.000001786 89 1 0.000020504 -0.000011609 -0.000005352 90 1 -0.000074047 -0.000039517 0.000012145 91 1 -0.000018245 0.000048584 -0.000010115 92 1 -0.000007872 -0.000030420 -0.000020086 93 1 0.000042376 -0.000012054 -0.000023082 94 1 0.000117473 -0.000137080 -0.000048340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423220 RMS 0.000101126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524545 RMS 0.000080723 Search for a local minimum. Step number 106 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 DE= -9.77D-04 DEPred=-2.21D-05 R= 4.42D+01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.1892D-01 4.6804D-01 Trust test= 4.42D+01 RLast= 1.56D-01 DXMaxT set to 1.19D-01 ITU= 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 1 ITU= -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 -1 ITU= -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 -1 ITU= -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 1 Eigenvalues --- 0.00002 0.00100 0.00413 0.00598 0.00740 Eigenvalues --- 0.00852 0.01011 0.01091 0.01298 0.01366 Eigenvalues --- 0.01466 0.01562 0.01591 0.01592 0.01722 Eigenvalues --- 0.01749 0.01766 0.01810 0.01827 0.01872 Eigenvalues --- 0.01883 0.01898 0.01905 0.01918 0.01928 Eigenvalues --- 0.01935 0.01951 0.01963 0.01968 0.01989 Eigenvalues --- 0.01996 0.02020 0.02048 0.02057 0.02083 Eigenvalues --- 0.02095 0.02108 0.02115 0.02118 0.02123 Eigenvalues --- 0.02124 0.02127 0.02129 0.02139 0.02142 Eigenvalues --- 0.02149 0.02151 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02158 0.02159 0.02160 0.02161 Eigenvalues --- 0.02162 0.02165 0.02167 0.02172 0.02175 Eigenvalues --- 0.02177 0.02184 0.02186 0.02191 0.02193 Eigenvalues --- 0.02193 0.02194 0.02196 0.02199 0.02199 Eigenvalues --- 0.02205 0.02205 0.02210 0.02213 0.02215 Eigenvalues --- 0.02220 0.02258 0.02287 0.02289 0.02330 Eigenvalues --- 0.02373 0.02498 0.02601 0.02656 0.03024 Eigenvalues --- 0.03137 0.03851 0.05159 0.05316 0.05735 Eigenvalues --- 0.07029 0.07397 0.08886 0.13396 0.13679 Eigenvalues --- 0.14475 0.15090 0.15175 0.15455 0.15595 Eigenvalues --- 0.15804 0.15889 0.15939 0.15951 0.15982 Eigenvalues --- 0.15985 0.15994 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16009 0.16020 0.16042 0.16061 0.16127 Eigenvalues --- 0.16719 0.19094 0.19528 0.20188 0.20827 Eigenvalues --- 0.21223 0.21800 0.21881 0.21963 0.21976 Eigenvalues --- 0.22000 0.22005 0.22040 0.22187 0.22286 Eigenvalues --- 0.22425 0.22535 0.22607 0.22643 0.22689 Eigenvalues --- 0.22766 0.22973 0.23160 0.23476 0.23838 Eigenvalues --- 0.24041 0.24158 0.24429 0.24511 0.24536 Eigenvalues --- 0.24669 0.24783 0.24899 0.24976 0.24999 Eigenvalues --- 0.25084 0.25323 0.25361 0.25926 0.26178 Eigenvalues --- 0.26699 0.27663 0.29699 0.31641 0.33762 Eigenvalues --- 0.34036 0.35002 0.35385 0.35522 0.35552 Eigenvalues --- 0.35563 0.35566 0.35571 0.35572 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35584 0.35586 Eigenvalues --- 0.35587 0.35591 0.35592 0.35597 0.35602 Eigenvalues --- 0.35604 0.35606 0.35609 0.35610 0.35610 Eigenvalues --- 0.35613 0.35654 0.35691 0.35706 0.35743 Eigenvalues --- 0.35833 0.35851 0.35997 0.36085 0.36178 Eigenvalues --- 0.36352 0.36694 0.36905 0.37591 0.38087 Eigenvalues --- 0.38993 0.39125 0.39895 0.40038 0.40608 Eigenvalues --- 0.40733 0.40852 0.41144 0.41250 0.41730 Eigenvalues --- 0.41818 0.41963 0.42363 0.42531 0.42716 Eigenvalues --- 0.42789 0.42836 0.42864 0.42925 0.43104 Eigenvalues --- 0.43297 0.43534 0.43711 0.43782 0.43864 Eigenvalues --- 0.43930 0.44085 0.44381 0.44561 0.44617 Eigenvalues --- 0.44631 0.44666 0.44945 0.45031 0.45211 Eigenvalues --- 0.45589 0.45753 0.46076 0.46210 0.46287 Eigenvalues --- 0.46305 0.46370 0.46407 0.46548 0.46655 Eigenvalues --- 0.46812 0.46912 0.46966 0.46999 0.47026 Eigenvalues --- 0.47040 0.47141 0.47315 0.47343 0.47417 Eigenvalues --- 0.47441 0.47546 0.47625 0.47828 0.48278 Eigenvalues --- 0.49456 0.50205 0.54459 0.60037 1.30168 Eigenvalues --- 1.34644 Eigenvalue 1 is 1.92D-05 Eigenvector: D46 D41 D38 D42 D45 1 0.29767 -0.27051 -0.23273 -0.21258 0.20002 D101 D40 D102 D105 D4 1 0.19665 -0.19147 0.16553 -0.15942 -0.15341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 RFO step: Lambda=-6.07347463D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95544 0.04456 Iteration 1 RMS(Cart)= 0.08097720 RMS(Int)= 0.00072377 Iteration 2 RMS(Cart)= 0.00210607 RMS(Int)= 0.00013654 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00013654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66691 -0.00018 -0.00002 0.00105 0.00106 2.66797 R2 2.66681 0.00010 0.00007 0.00224 0.00230 2.66911 R3 2.67051 -0.00008 -0.00006 -0.00745 -0.00751 2.66300 R4 2.66132 -0.00006 0.00045 -0.00149 -0.00100 2.66031 R5 2.66462 0.00020 -0.00020 0.00485 0.00465 2.66927 R6 2.64077 -0.00011 0.00012 0.00392 0.00406 2.64483 R7 2.70284 -0.00002 0.00027 -0.00168 -0.00140 2.70144 R8 2.64012 0.00011 -0.00038 0.00343 0.00302 2.64315 R9 2.66732 -0.00022 -0.00037 -0.00303 -0.00340 2.66392 R10 2.65990 0.00010 0.00030 -0.00343 -0.00318 2.65673 R11 2.70268 -0.00000 0.00023 -0.00048 -0.00026 2.70243 R12 2.66641 -0.00037 0.00035 0.00176 0.00212 2.66853 R13 2.65883 -0.00001 0.00009 -0.00383 -0.00351 2.65532 R14 2.65573 -0.00030 0.00006 -0.00210 -0.00184 2.65389 R15 2.62968 0.00002 0.00023 0.00133 0.00163 2.63132 R16 2.66720 0.00007 0.00009 0.00225 0.00237 2.66957 R17 2.62654 -0.00005 0.00004 -0.00053 -0.00050 2.62604 R18 2.04512 -0.00001 0.00004 -0.00354 -0.00351 2.04161 R19 2.64844 0.00005 0.00006 -0.00038 -0.00041 2.64803 R20 2.04783 0.00000 0.00003 -0.00061 -0.00058 2.04725 R21 2.62342 -0.00001 -0.00002 -0.00065 -0.00075 2.62267 R22 2.04739 0.00001 0.00005 -0.00071 -0.00066 2.04673 R23 2.63879 -0.00007 0.00006 0.00028 0.00035 2.63914 R24 2.04800 0.00001 0.00005 -0.00091 -0.00086 2.04714 R25 2.73373 0.00011 0.00001 -0.00124 -0.00150 2.73223 R26 2.66773 -0.00018 0.00002 -0.00163 -0.00165 2.66607 R27 2.63852 0.00000 -0.00001 -0.00018 -0.00019 2.63833 R28 2.62788 -0.00049 0.00014 -0.00556 -0.00537 2.62251 R29 2.62670 0.00009 0.00003 0.00228 0.00230 2.62900 R30 2.04392 -0.00011 0.00005 -0.00105 -0.00100 2.04292 R31 2.64855 -0.00003 0.00007 -0.00219 -0.00218 2.64637 R32 2.04774 0.00002 0.00004 -0.00003 0.00002 2.04775 R33 2.62368 0.00018 0.00003 0.00149 0.00146 2.62515 R34 2.04746 0.00001 0.00004 -0.00096 -0.00092 2.04654 R35 2.04800 0.00001 0.00004 -0.00118 -0.00115 2.04685 R36 2.17614 -0.00024 0.00024 -0.00352 -0.00328 2.17286 R37 2.64819 0.00001 0.00020 0.00196 0.00227 2.65046 R38 2.64829 -0.00006 -0.00004 0.00263 0.00269 2.65098 R39 2.62868 -0.00006 0.00014 -0.00274 -0.00258 2.62610 R40 2.66971 -0.00004 0.00004 -0.00316 -0.00313 2.66659 R41 2.62714 0.00001 0.00005 -0.00075 -0.00070 2.62643 R42 2.04599 0.00001 0.00000 -0.00098 -0.00097 2.04502 R43 2.64938 0.00001 0.00009 -0.00028 -0.00021 2.64917 R44 2.04781 0.00001 0.00004 -0.00088 -0.00083 2.04698 R45 2.62435 0.00001 0.00008 -0.00041 -0.00035 2.62400 R46 2.04739 0.00001 0.00004 -0.00078 -0.00074 2.04664 R47 2.63894 -0.00002 0.00002 -0.00056 -0.00053 2.63841 R48 2.04811 0.00000 0.00004 -0.00079 -0.00075 2.04736 R49 2.73584 0.00002 0.00015 -0.00080 -0.00078 2.73506 R50 2.66950 -0.00006 -0.00005 -0.00372 -0.00379 2.66571 R51 2.63896 -0.00001 0.00003 -0.00054 -0.00050 2.63845 R52 2.62874 -0.00005 0.00002 -0.00323 -0.00319 2.62555 R53 2.62713 0.00000 0.00005 -0.00052 -0.00048 2.62665 R54 2.04613 -0.00002 0.00006 -0.00104 -0.00098 2.04515 R55 2.64937 0.00004 0.00008 -0.00003 0.00003 2.64940 R56 2.04783 0.00001 0.00005 -0.00088 -0.00083 2.04700 R57 2.62441 0.00001 0.00011 -0.00037 -0.00028 2.62413 R58 2.04740 0.00000 0.00005 -0.00081 -0.00076 2.04663 R59 2.04810 0.00001 0.00003 -0.00076 -0.00073 2.04737 R60 2.17616 -0.00026 0.00025 -0.00367 -0.00342 2.17274 R61 2.65528 0.00000 -0.00000 0.00367 0.00367 2.65895 R62 2.65971 -0.00004 0.00002 -0.00251 -0.00247 2.65724 R63 2.62601 0.00027 0.00008 0.00092 0.00101 2.62702 R64 2.66756 0.00005 0.00005 0.00065 0.00069 2.66825 R65 2.62705 -0.00001 0.00016 0.00211 0.00226 2.62932 R66 2.04266 0.00005 0.00019 -0.00250 -0.00230 2.04036 R67 2.64843 -0.00011 0.00002 -0.00368 -0.00367 2.64476 R68 2.04779 0.00001 0.00004 -0.00001 0.00003 2.04782 R69 2.62404 0.00005 0.00020 -0.00007 0.00012 2.62415 R70 2.04739 0.00002 0.00002 -0.00096 -0.00094 2.04645 R71 2.63828 0.00002 0.00002 0.00005 0.00007 2.63834 R72 2.04804 0.00000 0.00004 -0.00124 -0.00120 2.04684 R73 2.73415 -0.00003 0.00046 -0.00234 -0.00190 2.73225 R74 2.66627 0.00016 -0.00004 0.00264 0.00264 2.66891 R75 2.63859 -0.00000 0.00006 0.00016 0.00022 2.63881 R76 2.62949 0.00001 0.00009 0.00102 0.00113 2.63062 R77 2.62673 0.00003 0.00004 0.00032 0.00036 2.62708 R78 2.04555 -0.00007 0.00023 -0.00412 -0.00389 2.04167 R79 2.64839 -0.00002 0.00004 -0.00214 -0.00212 2.64627 R80 2.04778 0.00001 0.00003 -0.00051 -0.00048 2.04730 R81 2.62352 -0.00002 0.00005 -0.00131 -0.00128 2.62225 R82 2.04737 0.00001 0.00005 -0.00080 -0.00075 2.04663 R83 2.04799 0.00002 0.00003 -0.00084 -0.00080 2.04719 R84 2.65724 -0.00000 0.00022 -0.00116 -0.00092 2.65632 R85 2.65691 -0.00006 0.00030 -0.00473 -0.00439 2.65253 R86 2.62876 -0.00004 0.00023 -0.00460 -0.00437 2.62439 R87 2.66754 -0.00008 -0.00004 0.00101 0.00095 2.66849 R88 2.62622 0.00003 0.00002 0.00016 0.00018 2.62640 R89 2.04268 0.00012 0.00001 -0.00203 -0.00203 2.04066 R90 2.64841 0.00002 -0.00004 0.00170 0.00166 2.65007 R91 2.04791 -0.00000 0.00002 -0.00020 -0.00019 2.04772 R92 2.62310 0.00002 0.00001 0.00034 0.00034 2.62344 R93 2.04754 0.00000 0.00004 -0.00062 -0.00057 2.04697 R94 2.63894 -0.00005 -0.00005 0.00215 0.00210 2.64104 R95 2.04810 0.00003 0.00003 -0.00143 -0.00140 2.04671 R96 2.73165 0.00011 -0.00000 -0.00022 -0.00026 2.73140 R97 2.66815 -0.00002 0.00002 -0.00329 -0.00325 2.66490 R98 2.63876 0.00004 0.00001 -0.00267 -0.00266 2.63610 R99 2.62813 -0.00008 -0.00006 -0.00170 -0.00174 2.62639 R100 2.62607 0.00007 0.00003 -0.00119 -0.00116 2.62491 R101 2.04276 -0.00008 0.00014 -0.00215 -0.00202 2.04074 R102 2.64846 0.00002 0.00018 -0.00066 -0.00050 2.64796 R103 2.04793 0.00000 0.00002 -0.00027 -0.00025 2.04768 R104 2.62308 0.00002 0.00011 0.00037 0.00046 2.62354 R105 2.04751 0.00001 0.00002 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-0.03765 0.00002 -0.00021 -0.01915 -0.01939 -0.05704 D257 0.00306 0.00005 -0.00003 0.01022 0.01020 0.01326 D258 3.11055 0.00006 -0.00065 -0.00869 -0.00936 3.10119 D259 -3.12484 -0.00001 0.00037 0.02101 0.02139 -3.10345 D260 -0.01736 0.00001 -0.00024 0.00210 0.00184 -0.01552 D261 -3.12047 -0.00007 0.00053 0.00925 0.00978 -3.11069 D262 0.01686 -0.00005 0.00033 0.00741 0.00775 0.02462 D263 0.00319 0.00000 0.00001 -0.00490 -0.00488 -0.00169 D264 3.14053 0.00001 -0.00019 -0.00673 -0.00691 3.13362 D265 3.11896 0.00000 -0.00038 -0.02154 -0.02191 3.09705 D266 -0.01579 0.00002 -0.00069 -0.01828 -0.01897 -0.03475 D267 0.01930 -0.00001 0.00039 0.00165 0.00206 0.02135 D268 -3.11545 0.00000 0.00008 0.00491 0.00500 -3.11045 D269 -0.00767 0.00001 -0.00032 -0.00255 -0.00287 -0.01053 D270 3.13729 0.00001 -0.00031 -0.00237 -0.00268 3.13461 D271 3.12715 -0.00001 -0.00001 -0.00579 -0.00580 3.12136 D272 -0.01108 -0.00001 -0.00000 -0.00561 -0.00561 -0.01668 D273 -0.00605 0.00000 0.00009 -0.00025 -0.00016 -0.00621 D274 -3.14087 -0.00002 0.00007 0.00014 0.00021 -3.14066 D275 3.13216 0.00000 0.00008 -0.00044 -0.00036 3.13180 D276 -0.00266 -0.00002 0.00006 -0.00005 0.00001 -0.00265 D277 0.00821 -0.00001 0.00007 0.00401 0.00408 0.01229 D278 -3.12912 -0.00002 0.00027 0.00586 0.00614 -3.12298 D279 -3.14018 0.00001 0.00009 0.00363 0.00372 -3.13647 D280 0.00567 -0.00000 0.00029 0.00548 0.00578 0.01145 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.416597 0.001800 NO RMS Displacement 0.081053 0.001200 NO Predicted change in Energy=-3.918288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674028 -0.027800 0.013627 2 6 0 -0.010701 1.192742 -0.172600 3 6 0 -1.418323 1.211492 -0.181951 4 6 0 -2.163869 0.047748 0.038728 5 6 0 -1.479665 -1.152739 0.255608 6 6 0 -0.075184 -1.206603 0.223566 7 7 0 0.553222 -2.453680 0.433322 8 6 0 0.422514 -3.585780 -0.388665 9 6 0 -0.129079 -3.692007 -1.662764 10 6 0 -0.082167 -4.933514 -2.285305 11 6 0 0.511623 -6.039411 -1.662426 12 6 0 1.066611 -5.925598 -0.395466 13 6 0 1.022353 -4.690767 0.255419 14 6 0 1.502034 -4.223121 1.536687 15 6 0 1.177031 -2.853178 1.626445 16 6 0 1.449491 -2.108471 2.765342 17 6 0 2.084058 -2.755453 3.820899 18 6 0 2.433133 -4.109500 3.744651 19 6 0 2.142455 -4.851159 2.606567 20 1 0 2.395446 -5.902939 2.552132 21 1 0 2.921022 -4.582129 4.588119 22 1 0 2.310221 -2.195417 4.720594 23 1 0 1.194124 -1.060243 2.833960 24 1 0 1.522476 -6.783638 0.083591 25 1 0 0.535787 -6.992051 -2.177171 26 1 0 -0.505511 -5.043616 -3.276427 27 1 0 -0.597611 -2.848920 -2.149481 28 6 0 -2.234473 -2.325531 0.571680 29 7 0 -2.844775 -3.261020 0.844624 30 7 0 -3.573159 0.075757 0.020399 31 6 0 -4.403513 0.549293 1.046777 32 6 0 -4.063839 0.992947 2.319171 33 6 0 -5.096990 1.395703 3.157065 34 6 0 -6.434824 1.345022 2.741249 35 6 0 -6.766255 0.883181 1.474380 36 6 0 -5.744407 0.479686 0.612776 37 6 0 -5.728162 -0.052863 -0.732918 38 6 0 -4.378830 -0.292109 -1.067500 39 6 0 -4.003843 -0.789729 -2.309326 40 6 0 -5.014546 -1.061413 -3.224023 41 6 0 -6.362245 -0.836341 -2.909927 42 6 0 -6.726145 -0.329705 -1.669288 43 1 0 -7.767516 -0.151293 -1.429459 44 1 0 -7.125599 -1.058809 -3.645289 45 1 0 -4.750891 -1.452810 -4.199048 46 1 0 -2.964636 -0.959134 -2.559555 47 1 0 -7.801267 0.835104 1.157798 48 1 0 -7.216552 1.665684 3.418778 49 1 0 -4.859637 1.751403 4.152302 50 1 0 -3.033958 1.024608 2.650006 51 6 0 -2.113334 2.410909 -0.531143 52 7 0 -2.678215 3.364804 -0.836024 53 7 0 0.678006 2.400891 -0.420103 54 6 0 1.398606 2.728071 -1.583502 55 6 0 1.612136 1.976526 -2.733342 56 6 0 2.351669 2.558227 -3.758348 57 6 0 2.859267 3.857625 -3.645895 58 6 0 2.624959 4.611142 -2.503249 59 6 0 1.880394 4.049925 -1.464068 60 6 0 1.422937 4.557222 -0.189765 61 6 0 0.676474 3.526503 0.422667 62 6 0 0.102615 3.692364 1.680053 63 6 0 0.287014 4.912079 2.321091 64 6 0 1.030138 5.941756 1.730748 65 6 0 1.598647 5.771849 0.476374 66 1 0 2.169926 6.570607 0.018971 67 1 0 1.160685 6.877442 2.260277 68 1 0 -0.152723 5.065413 3.299272 69 1 0 -0.494356 2.920236 2.143427 70 1 0 3.001012 5.623582 -2.421144 71 1 0 3.427840 4.279570 -4.465308 72 1 0 2.533668 1.990895 -4.663516 73 1 0 1.234661 0.969803 -2.832323 74 7 0 2.082789 -0.062050 0.005845 75 6 0 2.883040 -0.676227 -0.973072 76 6 0 2.505853 -1.364623 -2.118724 77 6 0 3.514699 -1.855112 -2.939262 78 6 0 4.869021 -1.659700 -2.632294 79 6 0 5.241123 -0.958518 -1.493363 80 6 0 4.241415 -0.459837 -0.653648 81 6 0 4.269477 0.312418 0.567826 82 6 0 2.930763 0.550062 0.942066 83 6 0 2.613591 1.232455 2.110550 84 6 0 3.659183 1.701673 2.895411 85 6 0 4.995290 1.485801 2.532520 86 6 0 5.304662 0.785763 1.374217 87 1 0 6.335821 0.601429 1.098341 88 1 0 5.790150 1.862559 3.164483 89 1 0 3.430232 2.241614 3.806563 90 1 0 1.588114 1.389117 2.410660 91 1 0 6.285325 -0.793360 -1.257973 92 1 0 5.628708 -2.055489 -3.295291 93 1 0 3.245018 -2.396755 -3.838206 94 1 0 1.467477 -1.505633 -2.379507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0529973 0.0437867 0.0332760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8731.1685333758 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8731.1504147189 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.73D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999867 -0.003727 0.002746 0.015623 Ang= -1.87 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160703283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4567. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3904 3777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4074. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-14 for 5052 5025. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49668619 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.37 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003964628 0.000727690 -0.002183217 2 6 -0.000583798 0.000393214 0.002809502 3 6 0.001363989 -0.001563917 0.000774579 4 6 -0.002319243 -0.000327516 -0.000279771 5 6 0.001560794 0.001849400 0.000311684 6 6 -0.002127353 -0.000254478 0.001393615 7 7 0.001446606 0.000021862 -0.001405924 8 6 -0.001599388 -0.000687999 0.002862908 9 6 0.000933060 -0.001842993 -0.002221294 10 6 -0.000519197 0.000175184 0.000097077 11 6 0.000153473 -0.000164859 0.000064739 12 6 0.000609168 0.000140522 -0.000500863 13 6 -0.000283387 0.001336295 0.001685907 14 6 0.000285260 -0.001260441 -0.000776184 15 6 -0.001751648 0.000991855 0.000788178 16 6 -0.001421731 0.000094304 -0.001922483 17 6 0.000463270 0.001041770 -0.000098466 18 6 0.000571533 -0.000514039 0.000380411 19 6 0.000488229 0.000549203 -0.000375713 20 1 -0.000263344 -0.000363862 -0.000074367 21 1 -0.000464380 -0.000223634 -0.000016585 22 1 -0.000102961 -0.000008809 -0.000058082 23 1 0.000642228 -0.000395977 -0.000233263 24 1 -0.000470588 -0.000041048 -0.000196920 25 1 -0.000037843 -0.000223203 0.000139137 26 1 0.000430157 0.000000357 0.000038399 27 1 -0.000008296 0.001166324 0.000932408 28 6 -0.001988782 0.002892837 0.000880629 29 7 0.002125515 -0.002945677 -0.001136796 30 7 0.001437534 0.000536654 -0.000142199 31 6 -0.000694203 -0.000998109 0.000073787 32 6 -0.000777335 0.000809197 -0.000238271 33 6 0.000159780 -0.000102117 0.000028601 34 6 -0.000137682 -0.000061192 0.000020588 35 6 -0.000235437 0.000268086 -0.000011629 36 6 0.000779438 -0.000406366 0.000380974 37 6 0.001052892 0.000444886 -0.000299363 38 6 -0.000840549 0.000784583 -0.000290779 39 6 -0.000364371 -0.000370303 0.000897327 40 6 0.000127449 0.000057125 -0.000025291 41 6 -0.000164808 -0.000053447 -0.000057358 42 6 -0.000270753 -0.000480355 -0.000060024 43 1 0.000275379 0.000023761 0.000104133 44 1 0.000175219 0.000007368 0.000232652 45 1 0.000081103 -0.000129380 0.000308716 46 1 -0.000205508 -0.000143709 0.000265908 47 1 0.000258137 0.000020724 -0.000015870 48 1 0.000192077 0.000016000 -0.000219194 49 1 0.000056902 0.000086335 -0.000316303 50 1 -0.000406612 0.000294523 -0.000186204 51 6 -0.002576168 -0.002133194 -0.001744834 52 7 0.002200114 0.003198757 0.001086473 53 7 -0.000287215 -0.000211609 -0.000749948 54 6 0.000353905 -0.000722966 0.000282083 55 6 -0.001280639 0.000844606 0.000437245 56 6 0.000928801 -0.001280511 -0.000336976 57 6 0.000181872 0.000828068 -0.000231948 58 6 0.000767581 -0.000433388 0.000142142 59 6 0.000037035 0.000283872 0.000044598 60 6 -0.000589593 -0.001201097 -0.001313719 61 6 -0.000016298 0.001393971 -0.001228865 62 6 0.001791687 0.001802823 0.000951483 63 6 -0.000130784 -0.000463752 0.000056257 64 6 -0.000155270 0.000134455 0.000034143 65 6 0.000044091 -0.000008852 0.000537317 66 1 -0.000399897 0.000057714 0.000208352 67 1 0.000085493 0.000346701 0.000005043 68 1 0.000319115 -0.000128714 -0.000093141 69 1 -0.000594013 -0.001965013 -0.000690560 70 1 -0.000234524 0.000364510 0.000102111 71 1 -0.000430052 0.000319326 0.000039495 72 1 -0.000072697 -0.000144717 -0.000111092 73 1 0.001186533 -0.000312604 -0.000314314 74 7 -0.000656841 -0.000690513 0.002244614 75 6 -0.001106334 0.000027595 -0.001406214 76 6 -0.001155893 -0.000459923 0.001252075 77 6 -0.000523470 -0.000179344 0.000219020 78 6 0.000322392 -0.000053162 -0.000013899 79 6 0.002258845 0.000096916 -0.000549822 80 6 -0.000198419 -0.000166280 0.000264735 81 6 -0.000445458 -0.000119979 -0.000067918 82 6 -0.000083729 -0.001098594 -0.001230268 83 6 0.000335504 0.000134815 -0.000079927 84 6 -0.000193068 0.000288129 0.000012775 85 6 0.000151619 -0.000208691 0.000377038 86 6 -0.001169459 0.000546747 -0.000047920 87 1 -0.000605846 0.000267372 -0.000156429 88 1 -0.000163240 0.000004824 -0.000207896 89 1 -0.000249343 0.000017604 -0.000152966 90 1 0.000744656 0.000392891 -0.000229724 91 1 -0.000519120 -0.000152677 0.000174454 92 1 -0.000154440 -0.000067303 0.000146833 93 1 0.000006998 -0.000073935 0.000067278 94 1 0.000680950 -0.000241505 0.000143366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964628 RMS 0.000898137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004030221 RMS 0.000571936 Search for a local minimum. Step number 107 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 DE= 7.13D-04 DEPred=-3.92D-05 R=-1.82D+01 Trust test=-1.82D+01 RLast= 3.67D-01 DXMaxT set to 5.95D-02 ITU= -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 1 ITU= 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 -1 ITU= -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 0 ITU= -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 0 Eigenvalues --- 0.00022 0.00335 0.00415 0.00531 0.00679 Eigenvalues --- 0.00858 0.01001 0.01031 0.01178 0.01321 Eigenvalues --- 0.01362 0.01556 0.01568 0.01649 0.01711 Eigenvalues --- 0.01751 0.01759 0.01800 0.01833 0.01875 Eigenvalues --- 0.01889 0.01900 0.01913 0.01919 0.01935 Eigenvalues --- 0.01941 0.01945 0.01964 0.01981 0.01994 Eigenvalues --- 0.02000 0.02023 0.02050 0.02073 0.02080 Eigenvalues --- 0.02101 0.02109 0.02115 0.02120 0.02123 Eigenvalues --- 0.02123 0.02128 0.02130 0.02139 0.02144 Eigenvalues --- 0.02148 0.02151 0.02153 0.02154 0.02157 Eigenvalues --- 0.02158 0.02158 0.02159 0.02161 0.02162 Eigenvalues --- 0.02162 0.02165 0.02168 0.02172 0.02175 Eigenvalues --- 0.02180 0.02185 0.02189 0.02191 0.02193 Eigenvalues --- 0.02193 0.02195 0.02197 0.02200 0.02203 Eigenvalues --- 0.02206 0.02210 0.02213 0.02214 0.02218 Eigenvalues --- 0.02228 0.02259 0.02291 0.02314 0.02409 Eigenvalues --- 0.02448 0.02537 0.02628 0.02654 0.02958 Eigenvalues --- 0.03152 0.03721 0.05156 0.05311 0.05790 Eigenvalues --- 0.06903 0.07475 0.08953 0.13364 0.13757 Eigenvalues --- 0.14488 0.15085 0.15353 0.15485 0.15598 Eigenvalues --- 0.15834 0.15891 0.15897 0.15958 0.15980 Eigenvalues --- 0.15985 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16013 0.16018 0.16039 0.16058 0.16147 Eigenvalues --- 0.16548 0.18865 0.19653 0.20333 0.20803 Eigenvalues --- 0.21256 0.21670 0.21897 0.21962 0.21982 Eigenvalues --- 0.21994 0.22006 0.22014 0.22164 0.22218 Eigenvalues --- 0.22466 0.22602 0.22637 0.22688 0.22693 Eigenvalues --- 0.22749 0.22895 0.23135 0.23378 0.23897 Eigenvalues --- 0.24029 0.24208 0.24401 0.24520 0.24535 Eigenvalues --- 0.24607 0.24758 0.24920 0.24937 0.24964 Eigenvalues --- 0.25047 0.25335 0.25442 0.25785 0.26106 Eigenvalues --- 0.26699 0.26940 0.29577 0.31637 0.33563 Eigenvalues --- 0.34302 0.35338 0.35466 0.35529 0.35562 Eigenvalues --- 0.35564 0.35567 0.35571 0.35572 0.35580 Eigenvalues --- 0.35581 0.35582 0.35582 0.35584 0.35587 Eigenvalues --- 0.35589 0.35591 0.35594 0.35600 0.35603 Eigenvalues --- 0.35604 0.35608 0.35609 0.35610 0.35610 Eigenvalues --- 0.35622 0.35658 0.35691 0.35755 0.35774 Eigenvalues --- 0.35833 0.35914 0.35995 0.36090 0.36234 Eigenvalues --- 0.36332 0.36685 0.37060 0.37522 0.37859 Eigenvalues --- 0.38935 0.39021 0.39814 0.40042 0.40571 Eigenvalues --- 0.40618 0.40859 0.41217 0.41458 0.41764 Eigenvalues --- 0.41819 0.42124 0.42287 0.42586 0.42764 Eigenvalues --- 0.42789 0.42812 0.42862 0.42929 0.43083 Eigenvalues --- 0.43262 0.43492 0.43693 0.43753 0.43861 Eigenvalues --- 0.43904 0.44280 0.44302 0.44560 0.44626 Eigenvalues --- 0.44633 0.44684 0.44857 0.44911 0.45292 Eigenvalues --- 0.45604 0.45743 0.46062 0.46205 0.46255 Eigenvalues --- 0.46329 0.46373 0.46391 0.46550 0.46671 Eigenvalues --- 0.46753 0.46953 0.46971 0.46997 0.47032 Eigenvalues --- 0.47053 0.47141 0.47274 0.47339 0.47406 Eigenvalues --- 0.47430 0.47559 0.47640 0.47904 0.48209 Eigenvalues --- 0.49077 0.50182 0.50574 0.58013 1.30192 Eigenvalues --- 1.34643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 RFO step: Lambda=-1.43321939D-03. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30324 0.45208 0.24468 Iteration 1 RMS(Cart)= 0.08268616 RMS(Int)= 0.00066944 Iteration 2 RMS(Cart)= 0.00200628 RMS(Int)= 0.00002942 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66797 0.00061 -0.00084 -0.00049 -0.00133 2.66664 R2 2.66911 -0.00154 -0.00120 -0.00207 -0.00327 2.66584 R3 2.66300 0.00271 0.00488 0.00046 0.00534 2.66834 R4 2.66031 -0.00049 0.00318 -0.00231 0.00087 2.66119 R5 2.66927 -0.00155 -0.00434 0.00099 -0.00335 2.66591 R6 2.64483 -0.00152 -0.00216 -0.00209 -0.00426 2.64057 R7 2.70144 0.00050 0.00247 -0.00046 0.00201 2.70344 R8 2.64315 -0.00072 -0.00421 0.00158 -0.00265 2.64050 R9 2.66392 0.00049 0.00033 0.00099 0.00131 2.66524 R10 2.65673 0.00134 0.00385 0.00049 0.00434 2.66106 R11 2.70243 0.00017 0.00143 -0.00082 0.00061 2.70304 R12 2.66853 0.00076 0.00047 -0.00393 -0.00346 2.66507 R13 2.65532 0.00160 0.00294 0.00219 0.00515 2.66047 R14 2.65389 0.00191 0.00160 -0.00070 0.00093 2.65482 R15 2.63132 -0.00058 0.00013 -0.00125 -0.00111 2.63021 R16 2.66957 -0.00062 -0.00113 -0.00083 -0.00197 2.66760 R17 2.62604 0.00010 0.00059 -0.00021 0.00039 2.62642 R18 2.04161 0.00130 0.00264 0.00085 0.00349 2.04510 R19 2.64803 0.00009 0.00060 0.00003 0.00062 2.64865 R20 2.04725 0.00020 0.00059 0.00002 0.00061 2.04786 R21 2.62267 0.00016 0.00039 0.00006 0.00043 2.62311 R22 2.04673 0.00026 0.00075 0.00007 0.00082 2.04756 R23 2.63914 -0.00018 0.00007 -0.00067 -0.00061 2.63853 R24 2.04714 0.00034 0.00087 0.00018 0.00105 2.04819 R25 2.73223 0.00060 0.00111 0.00100 0.00207 2.73430 R26 2.66607 0.00056 0.00126 -0.00063 0.00063 2.66671 R27 2.63833 0.00009 0.00006 0.00011 0.00017 2.63850 R28 2.62251 0.00190 0.00448 -0.00060 0.00389 2.62640 R29 2.62900 -0.00043 -0.00145 -0.00050 -0.00196 2.62705 R30 2.04292 -0.00019 0.00096 -0.00099 -0.00003 2.04288 R31 2.64637 0.00052 0.00188 -0.00006 0.00181 2.64817 R32 2.04775 0.00007 0.00023 -0.00005 0.00018 2.04793 R33 2.62515 -0.00024 -0.00086 0.00034 -0.00053 2.62462 R34 2.04654 0.00032 0.00085 0.00016 0.00101 2.04755 R35 2.04685 0.00042 0.00099 0.00026 0.00125 2.04810 R36 2.17286 0.00379 0.00358 -0.00054 0.00304 2.17590 R37 2.65046 -0.00054 -0.00048 -0.00163 -0.00209 2.64837 R38 2.65098 0.00032 -0.00211 -0.00063 -0.00271 2.64827 R39 2.62610 0.00107 0.00257 -0.00027 0.00230 2.62840 R40 2.66659 0.00085 0.00240 0.00041 0.00280 2.66939 R41 2.62643 0.00036 0.00079 0.00008 0.00087 2.62731 R42 2.04502 0.00046 0.00071 0.00040 0.00111 2.04613 R43 2.64917 0.00020 0.00065 -0.00021 0.00044 2.64961 R44 2.04698 0.00030 0.00081 0.00021 0.00102 2.04800 R45 2.62400 0.00032 0.00067 -0.00017 0.00050 2.62450 R46 2.04664 0.00028 0.00075 0.00014 0.00089 2.04753 R47 2.63841 0.00023 0.00050 0.00003 0.00052 2.63894 R48 2.04736 0.00024 0.00072 0.00010 0.00082 2.04818 R49 2.73506 0.00048 0.00134 -0.00015 0.00116 2.73622 R50 2.66571 0.00111 0.00237 0.00091 0.00327 2.66898 R51 2.63845 0.00032 0.00054 -0.00005 0.00048 2.63894 R52 2.62555 0.00155 0.00233 0.00064 0.00297 2.62852 R53 2.62665 0.00032 0.00062 0.00003 0.00065 2.62731 R54 2.04515 0.00028 0.00102 -0.00016 0.00086 2.04602 R55 2.64940 0.00003 0.00044 -0.00020 0.00024 2.64964 R56 2.04700 0.00031 0.00088 0.00013 0.00101 2.04801 R57 2.62413 0.00024 0.00079 -0.00033 0.00047 2.62459 R58 2.04663 0.00028 0.00079 0.00010 0.00089 2.04753 R59 2.04737 0.00024 0.00065 0.00016 0.00082 2.04818 R60 2.17274 0.00403 0.00375 -0.00056 0.00320 2.17594 R61 2.65895 -0.00136 -0.00258 -0.00199 -0.00457 2.65438 R62 2.65724 0.00053 0.00183 0.00131 0.00316 2.66040 R63 2.62702 -0.00068 -0.00028 0.00001 -0.00026 2.62676 R64 2.66825 -0.00015 -0.00019 -0.00041 -0.00061 2.66764 R65 2.62932 -0.00086 -0.00071 -0.00157 -0.00228 2.62704 R66 2.04036 0.00065 0.00267 -0.00090 0.00177 2.04213 R67 2.64476 0.00126 0.00265 0.00044 0.00308 2.64784 R68 2.04782 0.00000 0.00022 -0.00011 0.00011 2.04793 R69 2.62415 0.00005 0.00103 -0.00046 0.00056 2.62472 R70 2.04645 0.00037 0.00077 0.00032 0.00109 2.04754 R71 2.63834 -0.00015 0.00007 -0.00009 -0.00002 2.63832 R72 2.04684 0.00041 0.00104 0.00026 0.00129 2.04813 R73 2.73225 0.00060 0.00383 -0.00167 0.00215 2.73440 R74 2.66891 -0.00077 -0.00205 -0.00012 -0.00216 2.66675 R75 2.63881 -0.00025 0.00019 -0.00047 -0.00029 2.63852 R76 2.63062 -0.00033 -0.00032 -0.00054 -0.00084 2.62978 R77 2.62708 -0.00013 -0.00003 -0.00018 -0.00020 2.62689 R78 2.04167 0.00142 0.00399 -0.00035 0.00364 2.04530 R79 2.64627 0.00096 0.00171 0.00071 0.00241 2.64869 R80 2.04730 0.00019 0.00049 0.00007 0.00055 2.04785 R81 2.62225 0.00058 0.00118 -0.00001 0.00115 2.62340 R82 2.04663 0.00029 0.00080 0.00015 0.00094 2.04757 R83 2.04719 0.00034 0.00073 0.00027 0.00101 2.04819 R84 2.65632 0.00101 0.00186 -0.00275 -0.00090 2.65542 R85 2.65253 0.00175 0.00473 -0.00208 0.00265 2.65518 R86 2.62439 0.00185 0.00430 -0.00006 0.00424 2.62863 R87 2.66849 -0.00026 -0.00087 -0.00062 -0.00150 2.66700 R88 2.62640 -0.00004 -0.00000 0.00033 0.00033 2.62673 R89 2.04066 0.00073 0.00146 0.00150 0.00296 2.04361 R90 2.65007 -0.00089 -0.00136 0.00003 -0.00133 2.64874 R91 2.04772 0.00009 0.00022 0.00000 0.00023 2.04795 R92 2.62344 -0.00003 -0.00019 0.00039 0.00020 2.62364 R93 2.04697 0.00022 0.00064 0.00004 0.00067 2.04764 R94 2.64104 -0.00080 -0.00173 -0.00063 -0.00236 2.63868 R95 2.04671 0.00043 0.00114 0.00049 0.00163 2.04834 R96 2.73140 0.00030 0.00017 0.00210 0.00228 2.73368 R97 2.66490 0.00131 0.00236 0.00104 0.00342 2.66832 R98 2.63610 0.00129 0.00191 0.00093 0.00284 2.63894 R99 2.62639 0.00087 0.00089 0.00033 0.00122 2.62761 R100 2.62491 0.00080 0.00099 0.00084 0.00183 2.62673 R101 2.04074 0.00082 0.00216 0.00014 0.00230 2.04304 R102 2.64796 0.00034 0.00131 -0.00019 0.00112 2.64907 R103 2.04768 0.00008 0.00027 0.00003 0.00030 2.04798 R104 2.62354 -0.00017 0.00026 -0.00035 -0.00010 2.62345 R105 2.04678 0.00024 0.00063 0.00021 0.00084 2.04762 R106 2.04700 0.00050 0.00120 0.00016 0.00136 2.04836 A1 2.07585 0.00046 0.00094 0.00337 0.00432 2.08017 A2 2.10033 0.00293 0.00561 -0.00235 0.00321 2.10353 A3 2.10693 -0.00339 -0.00650 -0.00091 -0.00746 2.09946 A4 2.09132 -0.00007 -0.00035 -0.00062 -0.00096 2.09035 A5 2.12477 0.00207 -0.00356 0.00646 0.00284 2.12762 A6 2.06572 -0.00194 0.00474 -0.00541 -0.00073 2.06499 A7 2.11824 -0.00015 -0.00138 -0.00077 -0.00211 2.11614 A8 2.09315 -0.00086 0.00191 -0.00238 -0.00046 2.09269 A9 2.06823 0.00109 0.00101 0.00341 0.00442 2.07265 A10 2.06864 0.00048 0.00158 0.00149 0.00306 2.07170 A11 2.11060 -0.00052 -0.00061 -0.00338 -0.00400 2.10661 A12 2.10378 0.00004 -0.00086 0.00196 0.00109 2.10487 A13 2.11535 0.00008 0.00061 -0.00022 0.00040 2.11575 A14 2.07141 -0.00045 0.00103 -0.00128 -0.00025 2.07116 A15 2.09544 0.00036 -0.00161 0.00085 -0.00077 2.09468 A16 2.09593 -0.00080 -0.00196 -0.00288 -0.00483 2.09110 A17 2.12125 -0.00177 -0.00310 0.00232 -0.00081 2.12044 A18 2.06578 0.00257 0.00486 0.00039 0.00521 2.07099 A19 2.19350 -0.00034 0.00290 0.00216 0.00485 2.19834 A20 2.18350 0.00031 0.00441 0.00091 0.00508 2.18858 A21 1.88506 0.00013 0.00247 0.00083 0.00323 1.88829 A22 2.25698 0.00064 0.00354 0.00220 0.00570 2.26268 A23 1.90074 -0.00045 -0.00230 -0.00198 -0.00424 1.89650 A24 2.12435 -0.00017 -0.00062 -0.00006 -0.00066 2.12369 A25 2.05409 0.00026 0.00023 -0.00014 0.00005 2.05414 A26 2.12290 -0.00009 -0.00015 0.00121 0.00096 2.12386 A27 2.10598 -0.00016 0.00006 -0.00077 -0.00081 2.10517 A28 2.11794 -0.00002 0.00025 0.00048 0.00076 2.11870 A29 2.07996 -0.00011 -0.00086 -0.00081 -0.00169 2.07828 A30 2.08523 0.00014 0.00064 0.00035 0.00098 2.08621 A31 2.10659 -0.00041 -0.00085 -0.00071 -0.00156 2.10502 A32 2.08559 0.00020 0.00040 0.00043 0.00084 2.08643 A33 2.09101 0.00020 0.00045 0.00028 0.00073 2.09174 A34 2.07750 0.00007 0.00006 -0.00016 -0.00010 2.07739 A35 2.10252 0.00020 0.00122 0.00118 0.00240 2.10492 A36 2.10315 -0.00027 -0.00127 -0.00102 -0.00229 2.10087 A37 2.08584 0.00029 0.00096 0.00060 0.00155 2.08739 A38 1.86702 0.00082 0.00168 0.00189 0.00355 1.87058 A39 2.33019 -0.00110 -0.00256 -0.00239 -0.00499 2.32520 A40 1.86923 0.00014 0.00082 -0.00113 -0.00031 1.86892 A41 2.32647 -0.00005 0.00014 0.00168 0.00179 2.32826 A42 2.08716 -0.00009 -0.00112 -0.00057 -0.00167 2.08549 A43 1.90128 -0.00063 -0.00239 0.00068 -0.00171 1.89957 A44 2.25463 0.00123 0.00218 -0.00047 0.00160 2.25624 A45 2.12711 -0.00061 -0.00046 -0.00038 -0.00090 2.12621 A46 2.05179 0.00040 0.00056 0.00167 0.00225 2.05404 A47 2.12473 -0.00026 -0.00174 -0.00402 -0.00577 2.11896 A48 2.10657 -0.00014 0.00122 0.00240 0.00360 2.11018 A49 2.12004 -0.00034 -0.00130 -0.00149 -0.00279 2.11726 A50 2.07693 0.00024 0.00166 0.00048 0.00214 2.07907 A51 2.08621 0.00009 -0.00037 0.00101 0.00063 2.08684 A52 2.10443 0.00026 0.00109 0.00024 0.00132 2.10575 A53 2.08502 0.00008 0.00068 0.00013 0.00083 2.08585 A54 2.09363 -0.00034 -0.00178 -0.00037 -0.00214 2.09149 A55 2.07559 0.00037 0.00099 0.00044 0.00143 2.07701 A56 2.10069 -0.00003 0.00061 -0.00018 0.00043 2.10112 A57 2.10682 -0.00034 -0.00159 -0.00024 -0.00183 2.10499 A58 2.20068 -0.00108 -0.00581 0.00200 -0.00395 2.19673 A59 2.18833 0.00049 0.00485 -0.00187 0.00284 2.19117 A60 1.89233 0.00059 0.00223 0.00078 0.00294 1.89528 A61 2.25636 -0.00025 0.00034 -0.00124 -0.00089 2.25546 A62 1.89742 -0.00009 -0.00120 0.00004 -0.00112 1.89630 A63 2.12895 0.00035 0.00114 0.00117 0.00231 2.13126 A64 2.05195 -0.00041 -0.00111 -0.00090 -0.00201 2.04995 A65 2.11983 0.00036 0.00136 0.00012 0.00148 2.12132 A66 2.11140 0.00006 -0.00026 0.00078 0.00052 2.11192 A67 2.11776 0.00006 0.00014 0.00020 0.00034 2.11810 A68 2.07851 0.00010 0.00064 0.00039 0.00103 2.07953 A69 2.08691 -0.00016 -0.00078 -0.00058 -0.00136 2.08555 A70 2.10648 0.00029 0.00078 0.00040 0.00118 2.10766 A71 2.08582 -0.00016 -0.00032 -0.00039 -0.00071 2.08511 A72 2.09088 -0.00012 -0.00045 -0.00001 -0.00046 2.09041 A73 2.07654 0.00014 0.00048 -0.00005 0.00042 2.07696 A74 2.10526 -0.00017 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-0.02473 -0.00034 -0.00933 -0.00091 -0.01024 -0.03497 D168 -3.13646 -0.00046 -0.01733 -0.00261 -0.01996 3.12677 D169 3.12040 -0.00010 -0.00370 -0.00289 -0.00658 3.11382 D170 -0.03719 0.00022 0.00858 0.00754 0.01613 -0.02106 D171 0.02919 0.00014 0.00339 0.00286 0.00625 0.03543 D172 -3.12840 0.00046 0.01567 0.01328 0.02895 -3.09945 D173 -3.13511 0.00013 0.00457 0.00293 0.00750 -3.12761 D174 -0.01403 -0.00005 -0.00194 0.00047 -0.00147 -0.01550 D175 -0.03454 -0.00008 -0.00137 -0.00173 -0.00309 -0.03763 D176 3.08654 -0.00026 -0.00788 -0.00419 -0.01206 3.07448 D177 -0.00662 -0.00006 -0.00161 -0.00098 -0.00260 -0.00922 D178 3.13871 -0.00007 -0.00156 0.00057 -0.00099 3.13772 D179 -3.13242 -0.00035 -0.01376 -0.01131 -0.02506 3.12571 D180 0.01291 -0.00036 -0.01370 -0.00975 -0.02345 -0.01054 D181 -0.01081 -0.00007 -0.00207 -0.00205 -0.00412 -0.01493 D182 -3.13801 -0.00010 -0.00326 -0.00032 -0.00357 -3.14157 D183 3.12702 -0.00006 -0.00212 -0.00361 -0.00573 3.12129 D184 -0.00017 -0.00009 -0.00331 -0.00188 -0.00518 -0.00535 D185 0.00575 0.00013 0.00409 0.00317 0.00726 0.01301 D186 -3.12168 0.00006 0.00101 0.00110 0.00212 -3.11956 D187 3.13286 0.00016 0.00530 0.00144 0.00674 3.13960 D188 0.00543 0.00010 0.00222 -0.00063 0.00160 0.00703 D189 0.01625 -0.00007 -0.00246 -0.00131 -0.00377 0.01249 D190 -3.09848 0.00018 0.00622 0.00191 0.00813 -3.09035 D191 -3.13944 -0.00001 0.00059 0.00073 0.00133 -3.13811 D192 0.02901 0.00024 0.00927 0.00394 0.01322 0.04224 D193 -0.00114 -0.00015 -0.00374 -0.00103 -0.00477 -0.00591 D194 3.12198 0.00027 0.01362 0.00595 0.01957 3.14155 D195 3.11603 -0.00038 -0.01168 -0.00396 -0.01564 3.10039 D196 -0.04403 0.00004 0.00567 0.00303 0.00870 -0.03533 D197 0.01591 0.00029 0.00799 0.00119 0.00918 0.02509 D198 3.13050 0.00037 0.01516 0.00275 0.01791 -3.13477 D199 -3.11022 -0.00007 -0.00654 -0.00464 -0.01120 -3.12142 D200 0.00437 0.00002 0.00063 -0.00308 -0.00247 0.00191 D201 -3.12411 -0.00053 -0.02109 -0.00806 -0.02915 3.12992 D202 0.01894 -0.00043 -0.02085 -0.00654 -0.02740 -0.00845 D203 -0.00283 -0.00007 -0.00201 -0.00039 -0.00239 -0.00522 D204 3.14022 0.00004 -0.00177 0.00114 -0.00063 3.13959 D205 3.10840 0.00012 0.00928 0.00492 0.01422 3.12262 D206 -0.06540 0.00075 0.02379 0.02480 0.04853 -0.01688 D207 -0.00005 0.00001 0.00047 0.00303 0.00352 0.00347 D208 3.10934 0.00064 0.01498 0.02292 0.03782 -3.13603 D209 -0.00581 0.00001 -0.00018 0.00040 0.00023 -0.00559 D210 3.13850 0.00003 -0.00312 0.00049 -0.00261 3.13588 D211 -3.11582 -0.00058 -0.01438 -0.01897 -0.03343 3.13393 D212 0.02849 -0.00056 -0.01733 -0.01888 -0.03627 -0.00778 D213 0.00743 -0.00006 -0.00123 -0.00384 -0.00509 0.00235 D214 -3.13393 -0.00009 -0.00447 -0.00244 -0.00692 -3.14084 D215 -3.13689 -0.00008 0.00172 -0.00393 -0.00224 -3.13912 D216 0.00494 -0.00011 -0.00152 -0.00253 -0.00407 0.00087 D217 -0.00291 0.00009 0.00232 0.00376 0.00609 0.00318 D218 3.13722 -0.00001 0.00208 0.00224 0.00433 3.14154 D219 3.13844 0.00012 0.00558 0.00236 0.00793 -3.13681 D220 -0.00461 0.00002 0.00534 0.00084 0.00616 0.00155 D221 0.00229 0.00026 0.02853 0.01260 0.04110 0.04339 D222 3.10972 0.00033 0.02446 0.00250 0.02693 3.13665 D223 -3.10186 -0.00021 0.00461 0.00936 0.01395 -3.08790 D224 0.00557 -0.00015 0.00054 -0.00075 -0.00021 0.00536 D225 -3.11573 -0.00020 -0.01976 -0.00071 -0.02052 -3.13625 D226 0.08522 -0.00056 -0.03093 -0.01033 -0.04127 0.04395 D227 -0.01178 0.00029 0.00428 0.00240 0.00670 -0.00508 D228 -3.09402 -0.00007 -0.00690 -0.00721 -0.01405 -3.10807 D229 3.11928 0.00010 0.00164 -0.00337 -0.00172 3.11757 D230 -0.00590 -0.00000 0.00004 -0.01114 -0.01110 -0.01700 D231 0.01565 0.00001 0.00609 0.00793 0.01404 0.02969 D232 -3.10953 -0.00009 0.00449 0.00016 0.00466 -3.10487 D233 -3.12414 -0.00005 -0.00340 -0.00014 -0.00354 -3.12768 D234 0.00258 -0.00004 -0.00499 -0.00114 -0.00613 -0.00355 D235 -0.01348 0.00003 -0.00696 -0.00943 -0.01641 -0.02989 D236 3.11324 0.00003 -0.00855 -0.01043 -0.01901 3.09423 D237 -0.00607 -0.00003 -0.00206 -0.00214 -0.00419 -0.01026 D238 3.14020 -0.00005 -0.00114 -0.00350 -0.00463 3.13556 D239 3.11930 0.00007 -0.00044 0.00552 0.00509 3.12438 D240 -0.01762 0.00005 0.00048 0.00416 0.00465 -0.01298 D241 -0.00585 0.00002 -0.00112 -0.00216 -0.00328 -0.00913 D242 -3.14077 0.00001 0.00061 -0.00080 -0.00020 -3.14096 D243 3.13105 0.00004 -0.00204 -0.00081 -0.00284 3.12821 D244 -0.00387 0.00002 -0.00032 0.00056 0.00024 -0.00362 D245 0.00818 0.00002 0.00032 0.00077 0.00109 0.00927 D246 -3.12758 -0.00004 0.00120 0.00431 0.00551 -3.12207 D247 -3.14011 0.00004 -0.00141 -0.00059 -0.00201 3.14107 D248 0.00732 -0.00003 -0.00053 0.00294 0.00241 0.00973 D249 0.00121 -0.00004 0.00365 0.00483 0.00847 0.00968 D250 -3.12088 -0.00005 0.00570 0.00617 0.01190 -3.10898 D251 3.13700 0.00003 0.00275 0.00131 0.00405 3.14105 D252 0.01492 0.00001 0.00481 0.00265 0.00747 0.02239 D253 -0.00969 0.00021 0.00751 0.00259 0.01011 0.00042 D254 3.10224 0.00023 0.01424 0.01138 0.02563 3.12787 D255 3.11421 0.00022 0.00562 0.00135 0.00695 3.12117 D256 -0.05704 0.00024 0.01234 0.01014 0.02248 -0.03457 D257 0.01326 -0.00031 -0.00729 -0.00310 -0.01040 0.00286 D258 3.10119 0.00004 0.00296 0.00537 0.00834 3.10953 D259 -3.10345 -0.00032 -0.01286 -0.01056 -0.02342 -3.12687 D260 -0.01552 0.00003 -0.00260 -0.00208 -0.00468 -0.02020 D261 -3.11069 0.00005 -0.00392 -0.00573 -0.00967 -3.12036 D262 0.02462 0.00004 -0.00359 -0.00750 -0.01111 0.01350 D263 -0.00169 0.00006 0.00343 0.00394 0.00736 0.00567 D264 3.13362 0.00005 0.00375 0.00217 0.00591 3.13953 D265 3.09705 0.00033 0.01319 0.00977 0.02294 3.12000 D266 -0.03475 0.00017 0.00943 0.00714 0.01657 -0.01819 D267 0.02135 -0.00008 0.00072 -0.00077 -0.00006 0.02130 D268 -3.11045 -0.00024 -0.00303 -0.00340 -0.00644 -3.11688 D269 -0.01053 0.00004 0.00023 0.00172 0.00196 -0.00857 D270 3.13461 0.00003 0.00016 0.00110 0.00127 3.13588 D271 3.12136 0.00019 0.00396 0.00433 0.00829 3.12964 D272 -0.01668 0.00018 0.00389 0.00371 0.00759 -0.00909 D273 -0.00621 0.00004 0.00062 0.00021 0.00083 -0.00538 D274 -3.14066 0.00002 0.00023 -0.00052 -0.00029 -3.14095 D275 3.13180 0.00005 0.00069 0.00084 0.00153 3.13333 D276 -0.00265 0.00003 0.00030 0.00012 0.00041 -0.00224 D277 0.01229 -0.00009 -0.00247 -0.00306 -0.00553 0.00676 D278 -3.12298 -0.00008 -0.00281 -0.00129 -0.00411 -3.12709 D279 -3.13647 -0.00007 -0.00208 -0.00234 -0.00442 -3.14088 D280 0.01145 -0.00006 -0.00241 -0.00057 -0.00299 0.00846 Item Value Threshold Converged? Maximum Force 0.004030 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.412079 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-7.925928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664644 -0.008462 -0.006671 2 6 0 -0.040637 1.197409 -0.206004 3 6 0 -1.448718 1.188859 -0.225347 4 6 0 -2.169550 0.013041 -0.000883 5 6 0 -1.465784 -1.170421 0.236926 6 6 0 -0.058052 -1.199237 0.216607 7 7 0 0.597136 -2.422314 0.469082 8 6 0 0.528940 -3.577535 -0.332716 9 6 0 -0.064455 -3.760076 -1.578428 10 6 0 0.041698 -5.014734 -2.166840 11 6 0 0.729023 -6.060991 -1.536421 12 6 0 1.324328 -5.869991 -0.297098 13 6 0 1.224540 -4.620005 0.316981 14 6 0 1.702533 -4.094150 1.577381 15 6 0 1.287621 -2.747248 1.648623 16 6 0 1.518299 -1.968012 2.776102 17 6 0 2.214702 -2.547616 3.830458 18 6 0 2.661078 -3.874432 3.766429 19 6 0 2.403133 -4.655019 2.646985 20 1 0 2.730825 -5.687314 2.606652 21 1 0 3.200146 -4.297283 4.605838 22 1 0 2.410522 -1.959848 4.719632 23 1 0 1.166799 -0.947530 2.837175 24 1 0 1.856674 -6.678830 0.189857 25 1 0 0.794774 -7.026798 -2.023154 26 1 0 -0.415961 -5.182967 -3.134628 27 1 0 -0.587466 -2.957568 -2.082064 28 6 0 -2.200744 -2.349022 0.578598 29 7 0 -2.800973 -3.284933 0.877943 30 7 0 -3.579825 0.018742 -0.017434 31 6 0 -4.411509 0.440715 1.028665 32 6 0 -4.066750 0.913123 2.290629 33 6 0 -5.103021 1.252664 3.153078 34 6 0 -6.444985 1.120420 2.768933 35 6 0 -6.779241 0.640740 1.509164 36 6 0 -5.756756 0.294415 0.623330 37 6 0 -5.738906 -0.232279 -0.725306 38 6 0 -4.383672 -0.393261 -1.088887 39 6 0 -4.004611 -0.871858 -2.338688 40 6 0 -5.017182 -1.200570 -3.232898 41 6 0 -6.368897 -1.052716 -2.890891 42 6 0 -6.737007 -0.568337 -1.642354 43 1 0 -7.782944 -0.452226 -1.382989 44 1 0 -7.133083 -1.318321 -3.611624 45 1 0 -4.753197 -1.576817 -4.214369 46 1 0 -2.962457 -0.982720 -2.610488 47 1 0 -7.817779 0.535879 1.217322 48 1 0 -7.228318 1.393959 3.465751 49 1 0 -4.865558 1.624465 4.142978 50 1 0 -3.032483 1.010920 2.595761 51 6 0 -2.164699 2.382653 -0.555256 52 7 0 -2.749463 3.332505 -0.841057 53 7 0 0.624029 2.423782 -0.416754 54 6 0 1.340269 2.793615 -1.567073 55 6 0 1.583464 2.065667 -2.726000 56 6 0 2.302658 2.686676 -3.740728 57 6 0 2.758728 4.004901 -3.608154 58 6 0 2.487020 4.735907 -2.458823 59 6 0 1.764612 4.132735 -1.427555 60 6 0 1.271156 4.605253 -0.152022 61 6 0 0.556838 3.540636 0.437702 62 6 0 -0.058063 3.670836 1.679294 63 6 0 0.049458 4.895785 2.327590 64 6 0 0.757026 5.963331 1.758166 65 6 0 1.371221 5.824514 0.520948 66 1 0 1.918297 6.650150 0.080745 67 1 0 0.822415 6.905061 2.290053 68 1 0 -0.425156 5.024314 3.293289 69 1 0 -0.601518 2.852415 2.133474 70 1 0 2.822645 5.762219 -2.365474 71 1 0 3.316736 4.460556 -4.417475 72 1 0 2.508350 2.138668 -4.652774 73 1 0 1.222978 1.053612 -2.842595 74 7 0 2.076192 -0.027292 -0.038032 75 6 0 2.860689 -0.666076 -1.013258 76 6 0 2.464296 -1.358383 -2.152774 77 6 0 3.459005 -1.875537 -2.974491 78 6 0 4.817213 -1.698061 -2.677157 79 6 0 5.205917 -0.985968 -1.550477 80 6 0 4.223352 -0.457929 -0.710552 81 6 0 4.273483 0.342707 0.493242 82 6 0 2.939064 0.593132 0.881054 83 6 0 2.638285 1.311650 2.032867 84 6 0 3.698736 1.803144 2.785195 85 6 0 5.029476 1.576837 2.406986 86 6 0 5.323678 0.844353 1.264970 87 1 0 6.352194 0.657141 0.978544 88 1 0 5.833118 1.973414 3.016061 89 1 0 3.487391 2.370620 3.683974 90 1 0 1.616609 1.483947 2.341634 91 1 0 6.255885 -0.832638 -1.329183 92 1 0 5.567799 -2.113618 -3.339006 93 1 0 3.173998 -2.423568 -3.864940 94 1 0 1.420441 -1.489501 -2.403120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532095 0.0437909 0.0332367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8734.4658660426 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8734.4477817423 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.28D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999884 0.003632 -0.002918 -0.014504 Ang= 1.75 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160483788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 5504. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2566 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5504. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-15 for 5958 5922. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49737360 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278271 0.000493183 -0.000060221 2 6 0.000139597 0.000417687 0.000044841 3 6 -0.000074662 0.000126838 0.000309296 4 6 -0.000473124 -0.000045628 0.000203789 5 6 -0.000149567 -0.000339564 -0.000151643 6 6 0.000509888 -0.000131746 0.000185174 7 7 0.000800835 -0.000380537 0.000547071 8 6 -0.000711421 0.000221803 -0.000011359 9 6 -0.000258670 0.000190578 -0.000090553 10 6 -0.000043636 -0.000081246 -0.000005767 11 6 0.000137510 -0.000050123 0.000090013 12 6 0.000026006 -0.000067239 -0.000146020 13 6 0.000132681 -0.000031868 -0.000022426 14 6 -0.000147079 -0.000090947 0.000089230 15 6 0.000031208 0.000004353 -0.000152234 16 6 -0.000016974 0.000026879 -0.000111634 17 6 0.000118600 -0.000002306 0.000085550 18 6 0.000149068 -0.000185537 0.000002582 19 6 -0.000026269 -0.000017398 -0.000050122 20 1 0.000020213 0.000025392 -0.000069652 21 1 -0.000098908 -0.000000865 0.000100071 22 1 -0.000034613 -0.000041287 0.000060251 23 1 -0.000049987 0.000170499 -0.000214036 24 1 -0.000033026 0.000051858 0.000064418 25 1 -0.000005287 0.000064972 0.000013844 26 1 -0.000001689 0.000024771 -0.000006520 27 1 0.000226338 -0.000070661 -0.000179135 28 6 -0.000190832 0.000288083 -0.000090450 29 7 0.000065039 -0.000113340 0.000031220 30 7 0.000571736 0.000197053 -0.000266093 31 6 -0.000130240 -0.000329482 -0.000075596 32 6 0.000081449 -0.000061651 -0.000126577 33 6 -0.000004646 0.000010996 0.000004679 34 6 -0.000020381 0.000019822 -0.000023136 35 6 -0.000034386 0.000211441 0.000042067 36 6 0.000034955 0.000011933 0.000098298 37 6 0.000066529 0.000042376 -0.000079887 38 6 -0.000216316 0.000111974 0.000089316 39 6 0.000230238 0.000129115 0.000194268 40 6 -0.000009536 -0.000041851 -0.000009973 41 6 -0.000001355 -0.000022419 0.000006870 42 6 -0.000014030 -0.000211588 -0.000021920 43 1 -0.000018350 0.000036297 0.000043932 44 1 -0.000018003 0.000038486 -0.000026796 45 1 0.000011848 0.000006128 -0.000052468 46 1 0.000017523 -0.000047752 0.000019704 47 1 -0.000021017 -0.000035958 -0.000042031 48 1 -0.000022037 -0.000037179 0.000024251 49 1 0.000012810 0.000007095 0.000056814 50 1 0.000062423 0.000072854 -0.000017564 51 6 -0.000076352 -0.000307822 -0.000151247 52 7 0.000043450 -0.000024780 0.000101972 53 7 0.000301490 -0.000238388 -0.000753487 54 6 0.000454310 0.000050952 0.000449835 55 6 0.000061880 0.000154083 0.000089108 56 6 0.000089130 0.000019602 -0.000168905 57 6 0.000116133 0.000301334 -0.000019852 58 6 -0.000249795 -0.000059282 0.000018399 59 6 -0.000276230 -0.000081458 -0.000102545 60 6 -0.000011565 -0.000022264 0.000056683 61 6 -0.000204205 -0.000046244 0.000314469 62 6 -0.000245132 -0.000014510 0.000058041 63 6 -0.000025979 0.000062103 0.000077034 64 6 0.000138765 -0.000022396 -0.000048535 65 6 0.000007609 0.000074024 0.000106223 66 1 -0.000014583 -0.000042276 -0.000059018 67 1 -0.000014136 -0.000077134 -0.000008525 68 1 -0.000042529 -0.000047440 -0.000003751 69 1 0.000087621 0.000061268 -0.000022313 70 1 0.000049593 0.000000931 0.000088299 71 1 -0.000039944 0.000033648 -0.000079273 72 1 -0.000019658 0.000024973 -0.000060255 73 1 -0.000081748 -0.000170508 -0.000153402 74 7 0.000440511 0.000226780 -0.000023139 75 6 0.000031832 0.000221464 0.000233292 76 6 -0.000464108 -0.000354152 -0.000002252 77 6 0.000118673 0.000073155 -0.000013358 78 6 0.000026100 0.000019316 -0.000048115 79 6 -0.000072289 0.000269609 0.000239096 80 6 -0.000124618 0.000103861 -0.000219806 81 6 -0.000017209 -0.000247880 0.000073826 82 6 -0.000201557 -0.000343938 0.000077905 83 6 -0.000427880 0.000355484 0.000041823 84 6 0.000065188 -0.000038372 0.000034093 85 6 0.000144145 0.000083936 -0.000002324 86 6 0.000076904 -0.000324502 -0.000113056 87 1 0.000052143 0.000116984 -0.000020837 88 1 0.000021037 0.000003365 0.000027932 89 1 -0.000070245 -0.000025639 -0.000022023 90 1 -0.000274833 -0.000095369 -0.000120135 91 1 0.000031995 -0.000113857 0.000028618 92 1 0.000003791 -0.000014538 -0.000062937 93 1 -0.000059249 0.000009756 0.000017088 94 1 -0.000247181 -0.000118172 -0.000158379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800835 RMS 0.000173516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947232 RMS 0.000138304 Search for a local minimum. Step number 108 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 DE= -6.87D-04 DEPred=-7.93D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.0000D-01 1.0479D+00 Trust test= 8.67D-01 RLast= 3.49D-01 DXMaxT set to 1.00D-01 ITU= 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 1 ITU= 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 -1 ITU= -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 -1 ITU= 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 -1 Eigenvalues --- 0.00292 0.00407 0.00576 0.00797 0.00819 Eigenvalues --- 0.01007 0.01165 0.01211 0.01347 0.01477 Eigenvalues --- 0.01518 0.01601 0.01613 0.01726 0.01746 Eigenvalues --- 0.01772 0.01817 0.01825 0.01850 0.01881 Eigenvalues --- 0.01884 0.01903 0.01924 0.01926 0.01935 Eigenvalues --- 0.01947 0.01956 0.01974 0.01985 0.01996 Eigenvalues --- 0.02009 0.02029 0.02052 0.02071 0.02092 Eigenvalues --- 0.02101 0.02110 0.02116 0.02122 0.02123 Eigenvalues --- 0.02124 0.02129 0.02132 0.02141 0.02144 Eigenvalues --- 0.02146 0.02150 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02159 0.02160 0.02162 Eigenvalues --- 0.02163 0.02166 0.02169 0.02171 0.02175 Eigenvalues --- 0.02180 0.02185 0.02191 0.02192 0.02193 Eigenvalues --- 0.02196 0.02197 0.02198 0.02202 0.02205 Eigenvalues --- 0.02207 0.02209 0.02214 0.02216 0.02226 Eigenvalues --- 0.02246 0.02277 0.02289 0.02331 0.02392 Eigenvalues --- 0.02445 0.02571 0.02638 0.02734 0.02994 Eigenvalues --- 0.03266 0.03772 0.05173 0.05318 0.05999 Eigenvalues --- 0.07035 0.07561 0.09199 0.13770 0.14033 Eigenvalues --- 0.14435 0.15114 0.15514 0.15589 0.15775 Eigenvalues --- 0.15817 0.15889 0.15935 0.15956 0.15985 Eigenvalues --- 0.15987 0.15996 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16019 0.16022 0.16057 0.16081 0.16158 Eigenvalues --- 0.17147 0.19191 0.20300 0.20579 0.20773 Eigenvalues --- 0.21163 0.21675 0.21903 0.21978 0.21982 Eigenvalues --- 0.22000 0.22006 0.22083 0.22208 0.22318 Eigenvalues --- 0.22492 0.22601 0.22652 0.22672 0.22743 Eigenvalues --- 0.22791 0.22942 0.23197 0.23557 0.24043 Eigenvalues --- 0.24133 0.24265 0.24449 0.24471 0.24557 Eigenvalues --- 0.24709 0.24800 0.24953 0.24996 0.25015 Eigenvalues --- 0.25108 0.25255 0.25685 0.26101 0.26274 Eigenvalues --- 0.26794 0.27903 0.30182 0.31941 0.33656 Eigenvalues --- 0.34709 0.35347 0.35529 0.35546 0.35562 Eigenvalues --- 0.35567 0.35570 0.35572 0.35580 0.35581 Eigenvalues --- 0.35581 0.35582 0.35583 0.35584 0.35588 Eigenvalues --- 0.35589 0.35592 0.35597 0.35602 0.35604 Eigenvalues --- 0.35605 0.35608 0.35609 0.35610 0.35610 Eigenvalues --- 0.35641 0.35686 0.35696 0.35740 0.35835 Eigenvalues --- 0.35878 0.35911 0.36073 0.36156 0.36244 Eigenvalues --- 0.36409 0.36717 0.37062 0.37558 0.38191 Eigenvalues --- 0.38995 0.39184 0.40065 0.40162 0.40625 Eigenvalues --- 0.40809 0.40947 0.41193 0.41504 0.41675 Eigenvalues --- 0.41867 0.42350 0.42580 0.42705 0.42788 Eigenvalues --- 0.42806 0.42866 0.42894 0.42949 0.43254 Eigenvalues --- 0.43291 0.43645 0.43729 0.43791 0.43945 Eigenvalues --- 0.44045 0.44313 0.44597 0.44601 0.44621 Eigenvalues --- 0.44645 0.44760 0.44913 0.45125 0.45186 Eigenvalues --- 0.45659 0.45823 0.46087 0.46220 0.46299 Eigenvalues --- 0.46354 0.46418 0.46433 0.46604 0.46714 Eigenvalues --- 0.46836 0.46943 0.46981 0.47004 0.47038 Eigenvalues --- 0.47053 0.47200 0.47341 0.47368 0.47414 Eigenvalues --- 0.47482 0.47620 0.47640 0.47981 0.48299 Eigenvalues --- 0.49291 0.51093 0.53690 0.60321 1.31474 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 RFO step: Lambda=-8.78036842D-05. EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30387 0.28698 0.15562 0.25353 Iteration 1 RMS(Cart)= 0.02881848 RMS(Int)= 0.00008053 Iteration 2 RMS(Cart)= 0.00029813 RMS(Int)= 0.00002451 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66664 0.00034 0.00038 0.00000 0.00038 2.66702 R2 2.66584 0.00064 0.00175 0.00000 0.00175 2.66760 R3 2.66834 0.00095 -0.00101 0.00000 -0.00101 2.66733 R4 2.66119 0.00006 0.00237 0.00000 0.00237 2.66356 R5 2.66591 -0.00011 -0.00071 0.00000 -0.00071 2.66520 R6 2.64057 0.00005 0.00200 0.00000 0.00199 2.64256 R7 2.70344 -0.00030 0.00072 0.00000 0.00072 2.70416 R8 2.64050 -0.00002 -0.00158 0.00000 -0.00158 2.63892 R9 2.66524 0.00058 -0.00164 0.00000 -0.00164 2.66360 R10 2.66106 -0.00033 -0.00002 0.00000 -0.00002 2.66104 R11 2.70304 -0.00019 0.00098 0.00000 0.00098 2.70402 R12 2.66507 0.00011 0.00356 0.00000 0.00356 2.66863 R13 2.66047 -0.00037 -0.00164 0.00000 -0.00168 2.65879 R14 2.65482 0.00047 0.00043 0.00000 0.00039 2.65522 R15 2.63021 -0.00026 0.00142 0.00000 0.00141 2.63161 R16 2.66760 -0.00015 0.00094 0.00000 0.00094 2.66854 R17 2.62642 0.00001 0.00019 0.00000 0.00019 2.62661 R18 2.04510 -0.00003 -0.00079 0.00000 -0.00079 2.04431 R19 2.64865 -0.00008 0.00006 0.00000 0.00008 2.64873 R20 2.04786 -0.00002 0.00000 0.00000 0.00000 2.04787 R21 2.62311 0.00009 -0.00013 0.00000 -0.00012 2.62299 R22 2.04756 -0.00005 -0.00000 0.00000 -0.00000 2.04755 R23 2.63853 0.00003 0.00061 0.00000 0.00061 2.63914 R24 2.04819 -0.00005 -0.00010 0.00000 -0.00010 2.04809 R25 2.73430 -0.00014 -0.00076 0.00000 -0.00071 2.73359 R26 2.66671 0.00030 0.00035 0.00000 0.00035 2.66706 R27 2.63850 -0.00004 -0.00012 0.00000 -0.00012 2.63838 R28 2.62640 0.00032 0.00026 0.00000 0.00025 2.62665 R29 2.62705 -0.00002 0.00057 0.00000 0.00057 2.62762 R30 2.04288 0.00016 0.00070 0.00000 0.00070 2.04359 R31 2.64817 0.00004 0.00001 0.00000 0.00002 2.64819 R32 2.04793 -0.00006 0.00012 0.00000 0.00012 2.04805 R33 2.62462 -0.00026 -0.00006 0.00000 -0.00005 2.62457 R34 2.04755 -0.00003 -0.00011 0.00000 -0.00011 2.04744 R35 2.04810 -0.00003 -0.00020 0.00000 -0.00020 2.04790 R36 2.17590 0.00012 0.00056 0.00000 0.00056 2.17647 R37 2.64837 0.00004 0.00167 0.00000 0.00165 2.65002 R38 2.64827 0.00021 0.00055 0.00000 0.00053 2.64879 R39 2.62840 0.00011 0.00025 0.00000 0.00025 2.62866 R40 2.66939 0.00003 -0.00044 0.00000 -0.00044 2.66896 R41 2.62731 -0.00007 -0.00001 0.00000 -0.00001 2.62730 R42 2.04613 -0.00005 -0.00034 0.00000 -0.00034 2.04578 R43 2.64961 -0.00010 0.00030 0.00000 0.00030 2.64992 R44 2.04800 -0.00005 -0.00013 0.00000 -0.00013 2.04787 R45 2.62450 -0.00007 0.00024 0.00000 0.00024 2.62474 R46 2.04753 -0.00004 -0.00008 0.00000 -0.00008 2.04746 R47 2.63894 0.00000 -0.00001 0.00000 -0.00001 2.63892 R48 2.04818 -0.00003 -0.00006 0.00000 -0.00006 2.04812 R49 2.73622 -0.00008 0.00034 0.00000 0.00036 2.73658 R50 2.66898 0.00009 -0.00101 0.00000 -0.00101 2.66797 R51 2.63894 0.00004 0.00006 0.00000 0.00006 2.63900 R52 2.62852 0.00012 -0.00066 0.00000 -0.00066 2.62786 R53 2.62731 -0.00006 0.00004 0.00000 0.00004 2.62735 R54 2.04602 -0.00001 0.00015 0.00000 0.00015 2.04617 R55 2.64964 -0.00010 0.00029 0.00000 0.00030 2.64993 R56 2.04801 -0.00005 -0.00005 0.00000 -0.00005 2.04796 R57 2.62459 -0.00009 0.00041 0.00000 0.00041 2.62501 R58 2.04753 -0.00004 -0.00004 0.00000 -0.00004 2.04749 R59 2.04818 -0.00003 -0.00012 0.00000 -0.00012 2.04806 R60 2.17594 0.00003 0.00059 0.00000 0.00059 2.17653 R61 2.65438 0.00028 0.00165 0.00000 0.00165 2.65603 R62 2.66040 -0.00020 -0.00107 0.00000 -0.00108 2.65933 R63 2.62676 -0.00019 0.00020 0.00000 0.00020 2.62696 R64 2.66764 0.00012 0.00044 0.00000 0.00044 2.66809 R65 2.62704 0.00001 0.00156 0.00000 0.00155 2.62859 R66 2.04213 0.00012 0.00082 0.00000 0.00082 2.04294 R67 2.64784 0.00013 -0.00055 0.00000 -0.00054 2.64729 R68 2.04793 -0.00006 0.00016 0.00000 0.00016 2.04809 R69 2.62472 -0.00034 0.00071 0.00000 0.00072 2.62543 R70 2.04754 -0.00002 -0.00025 0.00000 -0.00025 2.04728 R71 2.63832 -0.00000 0.00012 0.00000 0.00012 2.63844 R72 2.04813 -0.00002 -0.00020 0.00000 -0.00020 2.04793 R73 2.73440 -0.00023 0.00188 0.00000 0.00188 2.73628 R74 2.66675 -0.00001 0.00021 0.00000 0.00021 2.66695 R75 2.63852 0.00000 0.00047 0.00000 0.00047 2.63899 R76 2.62978 -0.00011 0.00061 0.00000 0.00060 2.63038 R77 2.62689 -0.00009 0.00022 0.00000 0.00022 2.62711 R78 2.04530 0.00000 0.00039 0.00000 0.00039 2.04569 R79 2.64869 -0.00016 -0.00057 0.00000 -0.00056 2.64812 R80 2.04785 -0.00002 -0.00003 0.00000 -0.00003 2.04782 R81 2.62340 -0.00000 0.00002 0.00000 0.00003 2.62343 R82 2.04757 -0.00006 -0.00006 0.00000 -0.00006 2.04751 R83 2.04819 -0.00005 -0.00019 0.00000 -0.00019 2.04800 R84 2.65542 0.00082 0.00226 0.00000 0.00226 2.65768 R85 2.65518 0.00065 0.00168 0.00000 0.00168 2.65685 R86 2.62863 0.00004 0.00014 0.00000 0.00014 2.62877 R87 2.66700 0.00018 0.00044 0.00000 0.00044 2.66744 R88 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D189 0.01249 -0.00000 0.00135 0.00000 0.00135 0.01383 D190 -3.09035 0.00005 -0.00216 0.00000 -0.00217 -3.09253 D191 -3.13811 -0.00006 0.00002 0.00000 0.00002 -3.13809 D192 0.04224 -0.00001 -0.00349 0.00000 -0.00350 0.03873 D193 -0.00591 0.00005 0.00060 0.00000 0.00061 -0.00530 D194 3.14155 0.00004 -0.00638 0.00000 -0.00638 3.13517 D195 3.10039 0.00001 0.00380 0.00000 0.00381 3.10420 D196 -0.03533 0.00000 -0.00318 0.00000 -0.00318 -0.03851 D197 0.02509 -0.00000 -0.00153 0.00000 -0.00152 0.02357 D198 -3.13477 -0.00003 -0.00306 0.00000 -0.00306 -3.13783 D199 -3.12142 0.00001 0.00432 0.00000 0.00433 -3.11709 D200 0.00191 -0.00002 0.00279 0.00000 0.00279 0.00470 D201 3.12992 0.00002 0.00798 0.00000 0.00798 3.13791 D202 -0.00845 -0.00001 0.00697 0.00000 0.00697 -0.00148 D203 -0.00522 0.00001 0.00030 0.00000 0.00030 -0.00492 D204 3.13959 -0.00003 -0.00071 0.00000 -0.00071 3.13888 D205 3.12262 -0.00001 -0.00457 0.00000 -0.00457 3.11805 D206 -0.01688 -0.00005 -0.02214 0.00000 -0.02213 -0.03900 D207 0.00347 0.00002 -0.00271 0.00000 -0.00270 0.00077 D208 -3.13603 -0.00002 -0.02028 0.00000 -0.02026 3.12690 D209 -0.00559 -0.00000 -0.00041 0.00000 -0.00041 -0.00600 D210 3.13588 0.00001 -0.00079 0.00000 -0.00080 3.13508 D211 3.13393 0.00003 0.01686 0.00000 0.01689 -3.13236 D212 -0.00778 0.00005 0.01648 0.00000 0.01650 0.00872 D213 0.00235 -0.00001 0.00348 0.00000 0.00348 0.00583 D214 -3.14084 0.00003 0.00192 0.00000 0.00192 -3.13892 D215 -3.13912 -0.00003 0.00386 0.00000 0.00387 -3.13525 D216 0.00087 0.00001 0.00231 0.00000 0.00231 0.00318 D217 0.00318 0.00001 -0.00336 0.00000 -0.00336 -0.00018 D218 3.14154 0.00004 -0.00234 0.00000 -0.00234 3.13920 D219 -3.13681 -0.00003 -0.00179 0.00000 -0.00179 -3.13861 D220 0.00155 0.00000 -0.00078 0.00000 -0.00078 0.00077 D221 0.04339 -0.00013 -0.01073 0.00000 -0.01071 0.03268 D222 3.13665 -0.00005 -0.00283 0.00000 -0.00282 3.13384 D223 -3.08790 -0.00020 -0.00649 0.00000 -0.00648 -3.09438 D224 0.00536 -0.00012 0.00141 0.00000 0.00142 0.00677 D225 -3.13625 -0.00001 0.00154 0.00000 0.00156 -3.13469 D226 0.04395 -0.00003 0.01116 0.00000 0.01117 0.05511 D227 -0.00508 0.00006 -0.00268 0.00000 -0.00268 -0.00776 D228 -3.10807 0.00005 0.00694 0.00000 0.00692 -3.10115 D229 3.11757 -0.00005 0.00325 0.00000 0.00325 3.12081 D230 -0.01700 -0.00006 0.01020 0.00000 0.01020 -0.00680 D231 0.02969 -0.00015 -0.00559 0.00000 -0.00560 0.02409 D232 -3.10487 -0.00017 0.00136 0.00000 0.00135 -3.10352 D233 -3.12768 0.00009 -0.00050 0.00000 -0.00051 -3.12818 D234 -0.00355 0.00013 0.00035 0.00000 0.00035 -0.00320 D235 -0.02989 0.00019 0.00679 0.00000 0.00680 -0.02310 D236 3.09423 0.00022 0.00764 0.00000 0.00765 3.10189 D237 -0.01026 0.00004 0.00131 0.00000 0.00132 -0.00894 D238 3.13556 0.00002 0.00270 0.00000 0.00270 3.13827 D239 3.12438 0.00006 -0.00553 0.00000 -0.00554 3.11885 D240 -0.01298 0.00003 -0.00414 0.00000 -0.00415 -0.01713 D241 -0.00913 0.00003 0.00174 0.00000 0.00175 -0.00738 D242 -3.14096 -0.00004 0.00087 0.00000 0.00087 -3.14010 D243 3.12821 0.00005 0.00036 0.00000 0.00036 3.12857 D244 -0.00362 -0.00002 -0.00052 0.00000 -0.00052 -0.00415 D245 0.00927 0.00000 -0.00061 0.00000 -0.00061 0.00865 D246 -3.12207 -0.00012 -0.00268 0.00000 -0.00268 -3.12476 D247 3.14107 0.00007 0.00026 0.00000 0.00027 3.14133 D248 0.00973 -0.00005 -0.00180 0.00000 -0.00181 0.00792 D249 0.00968 -0.00010 -0.00350 0.00000 -0.00350 0.00618 D250 -3.10898 -0.00015 -0.00465 0.00000 -0.00467 -3.11365 D251 3.14105 0.00002 -0.00143 0.00000 -0.00143 3.13962 D252 0.02239 -0.00004 -0.00258 0.00000 -0.00259 0.01980 D253 0.00042 -0.00009 -0.00197 0.00000 -0.00197 -0.00155 D254 3.12787 -0.00007 -0.00999 0.00000 -0.01000 3.11787 D255 3.12117 -0.00004 -0.00090 0.00000 -0.00090 3.12027 D256 -0.03457 -0.00002 -0.00892 0.00000 -0.00892 -0.04349 D257 0.00286 0.00002 0.00287 0.00000 0.00288 0.00573 D258 3.10953 0.00005 -0.00566 0.00000 -0.00566 3.10387 D259 -3.12687 0.00001 0.00967 0.00000 0.00966 -3.11721 D260 -0.02020 0.00004 0.00113 0.00000 0.00113 -0.01907 D261 -3.12036 -0.00006 0.00574 0.00000 0.00575 -3.11462 D262 0.01350 0.00002 0.00644 0.00000 0.00645 0.01995 D263 0.00567 -0.00004 -0.00310 0.00000 -0.00309 0.00258 D264 3.13953 0.00004 -0.00239 0.00000 -0.00239 3.13714 D265 3.12000 0.00001 -0.00916 0.00000 -0.00915 3.11084 D266 -0.01819 0.00009 -0.00769 0.00000 -0.00769 -0.02587 D267 0.02130 -0.00002 0.00143 0.00000 0.00144 0.02274 D268 -3.11688 0.00006 0.00290 0.00000 0.00290 -3.11398 D269 -0.00857 0.00002 -0.00202 0.00000 -0.00202 -0.01059 D270 3.13588 0.00003 -0.00155 0.00000 -0.00155 3.13433 D271 3.12964 -0.00006 -0.00348 0.00000 -0.00347 3.12617 D272 -0.00909 -0.00005 -0.00301 0.00000 -0.00301 -0.01209 D273 -0.00538 -0.00003 0.00001 0.00000 0.00001 -0.00537 D274 -3.14095 -0.00002 0.00050 0.00000 0.00050 -3.14045 D275 3.13333 -0.00004 -0.00047 0.00000 -0.00046 3.13287 D276 -0.00224 -0.00003 0.00003 0.00000 0.00003 -0.00221 D277 0.00676 0.00004 0.00257 0.00000 0.00257 0.00933 D278 -3.12709 -0.00004 0.00188 0.00000 0.00188 -3.12521 D279 -3.14088 0.00003 0.00208 0.00000 0.00208 -3.13880 D280 0.00846 -0.00005 0.00139 0.00000 0.00139 0.00985 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.120312 0.001800 NO RMS Displacement 0.028895 0.001200 NO Predicted change in Energy=-8.867817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663286 -0.006213 -0.003050 2 6 0 -0.039053 1.201016 -0.205938 3 6 0 -1.448395 1.196997 -0.226242 4 6 0 -2.174541 0.025200 0.008463 5 6 0 -1.474240 -1.158121 0.252225 6 6 0 -0.066749 -1.192574 0.225639 7 7 0 0.585726 -2.421253 0.468266 8 6 0 0.509492 -3.568970 -0.341981 9 6 0 -0.069260 -3.730568 -1.598261 10 6 0 0.030321 -4.979700 -2.199674 11 6 0 0.698788 -6.040123 -1.572565 12 6 0 1.278263 -5.870989 -0.322678 13 6 0 1.183667 -4.627345 0.305662 14 6 0 1.654095 -4.117751 1.575121 15 6 0 1.254605 -2.766468 1.654724 16 6 0 1.486703 -1.998536 2.789803 17 6 0 2.165351 -2.597553 3.845286 18 6 0 2.594518 -3.929707 3.774568 19 6 0 2.337871 -4.697021 2.645722 20 1 0 2.651945 -5.733174 2.599279 21 1 0 3.117965 -4.366919 4.616431 22 1 0 2.361022 -2.020264 4.741408 23 1 0 1.153825 -0.971824 2.857077 24 1 0 1.793668 -6.692554 0.161075 25 1 0 0.760680 -7.000842 -2.069757 26 1 0 -0.415263 -5.132223 -3.175667 27 1 0 -0.585783 -2.919352 -2.093672 28 6 0 -2.212482 -2.336556 0.589537 29 7 0 -2.819860 -3.271387 0.878813 30 7 0 -3.583933 0.031444 -0.009152 31 6 0 -4.415191 0.478537 1.027982 32 6 0 -4.071303 0.961667 2.286265 33 6 0 -5.107076 1.328099 3.138232 34 6 0 -6.448829 1.210291 2.748114 35 6 0 -6.782670 0.718265 1.492863 36 6 0 -5.760128 0.345728 0.617808 37 6 0 -5.743282 -0.198933 -0.723890 38 6 0 -4.389306 -0.384206 -1.078412 39 6 0 -4.012103 -0.888635 -2.318187 40 6 0 -5.025021 -1.216100 -3.212496 41 6 0 -6.376162 -1.042475 -2.879815 42 6 0 -6.742507 -0.534034 -1.640114 43 1 0 -7.787500 -0.398704 -1.386594 44 1 0 -7.140927 -1.307937 -3.599955 45 1 0 -4.761289 -1.611573 -4.186416 46 1 0 -2.970517 -1.020756 -2.582883 47 1 0 -7.820782 0.623383 1.196242 48 1 0 -7.232115 1.504612 3.436400 49 1 0 -4.869167 1.709183 4.124412 50 1 0 -3.037717 1.048412 2.596359 51 6 0 -2.163273 2.387292 -0.572440 52 7 0 -2.749912 3.330978 -0.875563 53 7 0 0.636411 2.418744 -0.429572 54 6 0 1.360072 2.770308 -1.582041 55 6 0 1.594060 2.029834 -2.735039 56 6 0 2.325899 2.633576 -3.752271 57 6 0 2.802809 3.944794 -3.626774 58 6 0 2.542003 4.687643 -2.482062 59 6 0 1.806565 4.103134 -1.449176 60 6 0 1.320068 4.590281 -0.175343 61 6 0 0.588748 3.539996 0.419482 62 6 0 -0.021595 3.684630 1.662082 63 6 0 0.110738 4.908621 2.307840 64 6 0 0.838249 5.960624 1.735361 65 6 0 1.444544 5.808593 0.495784 66 1 0 2.005158 6.623410 0.052718 67 1 0 0.924064 6.901191 2.266330 68 1 0 -0.360215 5.048786 3.273694 69 1 0 -0.594248 2.884949 2.114254 70 1 0 2.894086 5.708673 -2.392765 71 1 0 3.369186 4.385365 -4.438450 72 1 0 2.525505 2.076413 -4.660212 73 1 0 1.223313 1.019838 -2.840806 74 7 0 2.074380 -0.030344 -0.026110 75 6 0 2.865907 -0.669370 -0.997214 76 6 0 2.480562 -1.368695 -2.136323 77 6 0 3.481573 -1.886684 -2.949666 78 6 0 4.837473 -1.704986 -2.644375 79 6 0 5.216901 -0.989475 -1.516846 80 6 0 4.226789 -0.461968 -0.685042 81 6 0 4.268967 0.337027 0.519207 82 6 0 2.933059 0.590534 0.897938 83 6 0 2.629774 1.303327 2.052341 84 6 0 3.685887 1.787077 2.815119 85 6 0 5.018553 1.556497 2.445520 86 6 0 5.315838 0.827445 1.301797 87 1 0 6.344732 0.634170 1.020935 88 1 0 5.820329 1.945803 3.061556 89 1 0 3.468845 2.350907 3.714827 90 1 0 1.606953 1.476463 2.356827 91 1 0 6.264425 -0.834076 -1.286604 92 1 0 5.593074 -2.120727 -3.300385 93 1 0 3.204138 -2.437735 -3.840653 94 1 0 1.439946 -1.499821 -2.397218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532391 0.0437279 0.0332315 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.8934181383 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.8753480046 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.60D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.000941 0.001300 0.003639 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160791123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 6077 2600. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 5958 5921. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49728581 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.34 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002231321 -0.000501829 -0.001219851 2 6 -0.000119300 -0.000000168 0.001031456 3 6 -0.000131464 0.000255698 0.000166254 4 6 -0.001209057 0.000286290 0.000332226 5 6 -0.001071582 -0.001364226 0.000233468 6 6 -0.000879939 -0.000471968 0.000417578 7 7 0.001662444 0.000030281 -0.000428182 8 6 -0.000756870 -0.000141539 0.001108238 9 6 0.000230431 -0.000508878 -0.001081001 10 6 -0.000259165 0.000158889 -0.000076721 11 6 0.000228306 -0.000135241 0.000081179 12 6 0.000132491 0.000015112 -0.000308094 13 6 0.000113839 0.000636988 0.000615013 14 6 -0.000098488 -0.000441805 -0.000317305 15 6 -0.000337522 0.000471102 0.000345752 16 6 -0.000376575 -0.000161904 -0.000371063 17 6 0.000161072 0.000146423 -0.000039794 18 6 0.000281983 -0.000154774 0.000028333 19 6 0.000147520 0.000115318 -0.000230371 20 1 -0.000057324 -0.000029570 -0.000058890 21 1 -0.000199000 -0.000006825 0.000118688 22 1 -0.000049877 -0.000025015 0.000098850 23 1 0.000154477 -0.000057371 0.000296652 24 1 -0.000126168 0.000108968 -0.000016436 25 1 -0.000037265 0.000059514 0.000020285 26 1 0.000119855 0.000048189 -0.000066900 27 1 -0.000027785 0.000281831 0.000224003 28 6 0.000279865 -0.000001522 -0.000105173 29 7 -0.000489161 0.000469850 0.000012592 30 7 0.001300102 0.000859987 -0.000898629 31 6 -0.000112820 -0.000261634 0.000095725 32 6 -0.000055362 0.000005707 0.000140022 33 6 0.000157675 -0.000119163 0.000140741 34 6 -0.000144272 -0.000019620 0.000065212 35 6 -0.000134067 0.000177502 -0.000089782 36 6 0.000153270 0.000019443 0.000305497 37 6 0.000381537 0.000055049 -0.000387060 38 6 -0.000486817 0.000061012 0.000127587 39 6 0.000025757 0.000138448 0.000563535 40 6 0.000109555 0.000050936 -0.000085476 41 6 -0.000106739 -0.000001430 -0.000158767 42 6 -0.000205503 -0.000284785 0.000122052 43 1 0.000024000 0.000015397 0.000072973 44 1 -0.000016660 0.000050788 -0.000012924 45 1 0.000071634 -0.000027655 -0.000037746 46 1 0.000083845 0.000045376 -0.000018169 47 1 0.000000046 0.000000846 -0.000053693 48 1 -0.000017313 -0.000035037 -0.000009569 49 1 0.000042868 0.000026857 0.000016671 50 1 -0.000090517 0.000072303 -0.000041332 51 6 -0.000301641 0.000208674 -0.000046989 52 7 -0.000442110 -0.000467903 -0.000239587 53 7 0.000905159 0.000365101 -0.000557888 54 6 0.000759244 -0.000188155 0.000021859 55 6 -0.000467776 0.000516649 0.000044275 56 6 0.000535757 -0.000590321 -0.000505669 57 6 0.000147894 0.000533186 -0.000162215 58 6 0.000113130 -0.000310762 0.000006009 59 6 0.000027934 -0.000069004 -0.000468308 60 6 -0.000461047 -0.000214931 -0.000033917 61 6 0.000040710 0.000057179 0.000139215 62 6 0.000837614 0.000644341 0.000292400 63 6 -0.000120061 -0.000113049 0.000166598 64 6 0.000090006 0.000063536 0.000012038 65 6 -0.000110473 0.000024395 0.000308438 66 1 -0.000081507 -0.000001633 -0.000016156 67 1 -0.000031523 -0.000008158 0.000063669 68 1 0.000026696 -0.000080646 0.000010306 69 1 -0.000756053 -0.000339607 -0.000015041 70 1 -0.000075502 0.000031981 0.000245815 71 1 -0.000136467 0.000149230 -0.000076351 72 1 -0.000042601 0.000062293 -0.000113697 73 1 0.000048643 0.000228400 0.000053717 74 7 -0.000334348 0.000448658 0.000698754 75 6 -0.000355424 -0.000260471 -0.000164156 76 6 -0.000248683 0.000075028 0.000229239 77 6 -0.000173806 0.000225332 -0.000094070 78 6 -0.000012619 -0.000071089 -0.000046790 79 6 0.000453487 0.000184762 0.000035542 80 6 0.000050382 0.000123534 0.000049405 81 6 -0.000233936 -0.000364243 -0.000004237 82 6 -0.000363248 -0.001022065 -0.000099882 83 6 0.000693462 0.000388225 -0.000004341 84 6 -0.000413045 -0.000051968 0.000194671 85 6 0.000399038 -0.000057713 0.000237936 86 6 -0.000187436 0.000169875 -0.000266341 87 1 -0.000029391 0.000191224 -0.000125729 88 1 0.000020812 -0.000005690 -0.000048415 89 1 -0.000176052 -0.000053594 -0.000044518 90 1 -0.000188095 -0.000029925 -0.000094271 91 1 -0.000111133 -0.000118262 0.000100312 92 1 -0.000019916 -0.000008099 -0.000079429 93 1 0.000041353 0.000013107 -0.000037267 94 1 0.000185295 -0.000189565 -0.000232585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231321 RMS 0.000374634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245027 RMS 0.000248905 Search for a local minimum. Step number 109 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 DE= 8.78D-05 DEPred=-8.87D-05 R=-9.90D-01 Trust test=-9.90D-01 RLast= 1.17D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 -1 ITU= 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 -1 ITU= -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 -1 ITU= -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 -1 Eigenvalues --- 0.00329 0.00417 0.00572 0.00794 0.00820 Eigenvalues --- 0.01009 0.01195 0.01200 0.01361 0.01480 Eigenvalues --- 0.01532 0.01603 0.01627 0.01737 0.01749 Eigenvalues --- 0.01773 0.01810 0.01827 0.01861 0.01882 Eigenvalues --- 0.01898 0.01904 0.01927 0.01929 0.01940 Eigenvalues --- 0.01944 0.01963 0.01974 0.01987 0.01999 Eigenvalues --- 0.02018 0.02046 0.02063 0.02082 0.02095 Eigenvalues --- 0.02101 0.02111 0.02116 0.02123 0.02124 Eigenvalues --- 0.02125 0.02129 0.02134 0.02140 0.02146 Eigenvalues --- 0.02147 0.02151 0.02153 0.02155 0.02157 Eigenvalues --- 0.02157 0.02159 0.02160 0.02160 0.02162 Eigenvalues --- 0.02163 0.02166 0.02171 0.02173 0.02174 Eigenvalues --- 0.02180 0.02186 0.02192 0.02193 0.02194 Eigenvalues --- 0.02196 0.02197 0.02198 0.02203 0.02207 Eigenvalues --- 0.02207 0.02210 0.02214 0.02217 0.02228 Eigenvalues --- 0.02253 0.02282 0.02308 0.02342 0.02396 Eigenvalues --- 0.02443 0.02620 0.02727 0.02756 0.02990 Eigenvalues --- 0.03211 0.03679 0.05167 0.05322 0.06041 Eigenvalues --- 0.07025 0.07502 0.09396 0.13450 0.14090 Eigenvalues --- 0.14629 0.15075 0.15460 0.15614 0.15749 Eigenvalues --- 0.15834 0.15889 0.15938 0.15960 0.15986 Eigenvalues --- 0.15987 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16012 Eigenvalues --- 0.16018 0.16022 0.16066 0.16096 0.16159 Eigenvalues --- 0.16913 0.19019 0.20317 0.20636 0.20854 Eigenvalues --- 0.21197 0.21690 0.21900 0.21978 0.21985 Eigenvalues --- 0.22000 0.22007 0.22079 0.22212 0.22354 Eigenvalues --- 0.22514 0.22602 0.22653 0.22682 0.22723 Eigenvalues --- 0.22826 0.22963 0.23300 0.23522 0.24028 Eigenvalues --- 0.24114 0.24306 0.24442 0.24464 0.24559 Eigenvalues --- 0.24663 0.24807 0.24947 0.24984 0.25001 Eigenvalues --- 0.25128 0.25175 0.25733 0.26089 0.26312 Eigenvalues --- 0.26813 0.27648 0.29874 0.31785 0.33826 Eigenvalues --- 0.34607 0.35321 0.35513 0.35549 0.35557 Eigenvalues --- 0.35565 0.35571 0.35572 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35584 0.35588 Eigenvalues --- 0.35590 0.35592 0.35598 0.35601 0.35603 Eigenvalues --- 0.35603 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35625 0.35690 0.35716 0.35768 0.35824 Eigenvalues --- 0.35901 0.35921 0.36013 0.36216 0.36287 Eigenvalues --- 0.36432 0.36677 0.36991 0.37584 0.37867 Eigenvalues --- 0.39030 0.39064 0.40029 0.40143 0.40617 Eigenvalues --- 0.40661 0.40931 0.41127 0.41408 0.41747 Eigenvalues --- 0.41895 0.42319 0.42571 0.42649 0.42788 Eigenvalues --- 0.42805 0.42864 0.42890 0.42967 0.43199 Eigenvalues --- 0.43280 0.43649 0.43696 0.43753 0.43920 Eigenvalues --- 0.44167 0.44315 0.44567 0.44601 0.44623 Eigenvalues --- 0.44671 0.44710 0.44806 0.45047 0.45167 Eigenvalues --- 0.45558 0.45801 0.46091 0.46168 0.46297 Eigenvalues --- 0.46345 0.46411 0.46427 0.46549 0.46649 Eigenvalues --- 0.46808 0.46930 0.46976 0.46999 0.47036 Eigenvalues --- 0.47048 0.47187 0.47311 0.47332 0.47416 Eigenvalues --- 0.47454 0.47576 0.47651 0.47880 0.48155 Eigenvalues --- 0.48904 0.50357 0.55307 0.60529 1.31225 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 RFO step: Lambda=-2.63556923D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21457 0.32072 0.00000 0.46471 0.00000 Iteration 1 RMS(Cart)= 0.01950401 RMS(Int)= 0.00003916 Iteration 2 RMS(Cart)= 0.00016083 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66702 0.00071 -0.00017 0.00000 -0.00017 2.66685 R2 2.66760 -0.00038 -0.00093 0.00000 -0.00093 2.66667 R3 2.66733 0.00101 0.00180 0.00000 0.00180 2.66913 R4 2.66356 -0.00160 -0.00180 0.00000 -0.00180 2.66176 R5 2.66520 -0.00003 -0.00004 0.00000 -0.00004 2.66516 R6 2.64256 -0.00061 -0.00147 0.00000 -0.00147 2.64109 R7 2.70416 -0.00067 -0.00085 0.00000 -0.00085 2.70332 R8 2.63892 0.00095 0.00106 0.00000 0.00106 2.63998 R9 2.66360 0.00097 0.00226 0.00000 0.00226 2.66585 R10 2.66104 -0.00080 -0.00053 0.00000 -0.00053 2.66052 R11 2.70402 -0.00047 -0.00094 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0.00005 0.00492 0.00000 0.00492 3.10879 D259 -3.11721 -0.00013 -0.00665 0.00000 -0.00665 -3.12386 D260 -0.01907 -0.00000 0.00043 0.00000 0.00043 -0.01864 D261 -3.11462 -0.00003 -0.00456 0.00000 -0.00456 -3.11918 D262 0.01995 0.00000 -0.00350 0.00000 -0.00350 0.01645 D263 0.00258 0.00003 0.00128 0.00000 0.00128 0.00386 D264 3.13714 0.00006 0.00234 0.00000 0.00234 3.13948 D265 3.11084 0.00014 0.00671 0.00000 0.00671 3.11755 D266 -0.02587 0.00017 0.00715 0.00000 0.00715 -0.01872 D267 0.02274 -0.00004 -0.00206 0.00000 -0.00206 0.02068 D268 -3.11398 -0.00000 -0.00161 0.00000 -0.00162 -3.11560 D269 -0.01059 0.00005 0.00201 0.00000 0.00201 -0.00859 D270 3.13433 0.00005 0.00187 0.00000 0.00187 3.13620 D271 3.12617 0.00002 0.00157 0.00000 0.00157 3.12774 D272 -0.01209 0.00002 0.00144 0.00000 0.00144 -0.01066 D273 -0.00537 -0.00003 -0.00032 0.00000 -0.00032 -0.00569 D274 -3.14045 -0.00002 -0.00036 0.00000 -0.00036 -3.14080 D275 3.13287 -0.00003 -0.00018 0.00000 -0.00018 3.13269 D276 -0.00221 -0.00002 -0.00022 0.00000 -0.00022 -0.00243 D277 0.00933 -0.00001 -0.00134 0.00000 -0.00134 0.00798 D278 -3.12521 -0.00004 -0.00242 0.00000 -0.00242 -3.12763 D279 -3.13880 -0.00002 -0.00131 0.00000 -0.00131 -3.14011 D280 0.00985 -0.00006 -0.00239 0.00000 -0.00239 0.00747 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.075546 0.001800 NO RMS Displacement 0.019475 0.001200 NO Predicted change in Energy=-1.153535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663308 -0.005987 -0.008891 2 6 0 -0.042509 1.199110 -0.211749 3 6 0 -1.450846 1.189371 -0.233581 4 6 0 -2.171773 0.014447 -0.003111 5 6 0 -1.467676 -1.167488 0.239664 6 6 0 -0.060265 -1.196240 0.217066 7 7 0 0.594841 -2.420463 0.468294 8 6 0 0.531779 -3.571949 -0.338236 9 6 0 -0.058682 -3.749812 -1.586051 10 6 0 0.050697 -5.001611 -2.180056 11 6 0 0.738261 -6.049577 -1.552841 12 6 0 1.328834 -5.863970 -0.310366 13 6 0 1.225318 -4.617007 0.309516 14 6 0 1.697158 -4.096102 1.574031 15 6 0 1.279977 -2.749855 1.650032 16 6 0 1.506538 -1.975003 2.781840 17 6 0 2.199084 -2.559709 3.835894 18 6 0 2.646249 -3.886157 3.767830 19 6 0 2.393758 -4.661544 2.643829 20 1 0 2.722283 -5.693398 2.600408 21 1 0 3.182678 -4.312409 4.607167 22 1 0 2.391911 -1.976084 4.728404 23 1 0 1.156196 -0.954038 2.847258 24 1 0 1.860430 -6.674634 0.174244 25 1 0 0.807079 -7.012793 -2.044170 26 1 0 -0.404410 -5.166144 -3.149672 27 1 0 -0.586722 -2.947264 -2.084158 28 6 0 -2.200977 -2.346933 0.582086 29 7 0 -2.801552 -3.283692 0.878543 30 7 0 -3.582399 0.019246 -0.017662 31 6 0 -4.411486 0.445830 1.028817 32 6 0 -4.064326 0.924511 2.287861 33 6 0 -5.098554 1.271761 3.149624 34 6 0 -6.441319 1.141014 2.767849 35 6 0 -6.778198 0.655236 1.511130 36 6 0 -5.757718 0.300570 0.626285 37 6 0 -5.743270 -0.232563 -0.719803 38 6 0 -4.388997 -0.396714 -1.085599 39 6 0 -4.014042 -0.884991 -2.332869 40 6 0 -5.029071 -1.219225 -3.222172 41 6 0 -6.379780 -1.067725 -2.877925 42 6 0 -6.744079 -0.574732 -1.631643 43 1 0 -7.789180 -0.456003 -1.370246 44 1 0 -7.146117 -1.337749 -3.594666 45 1 0 -4.767644 -1.603029 -4.201345 46 1 0 -2.972801 -1.000558 -2.606386 47 1 0 -7.817332 0.551076 1.221253 48 1 0 -7.223175 1.420548 3.463875 49 1 0 -4.858707 1.648828 4.136887 50 1 0 -3.029614 1.022733 2.591086 51 6 0 -2.167871 2.380543 -0.570345 52 7 0 -2.754453 3.326814 -0.864670 53 7 0 0.623352 2.424133 -0.423908 54 6 0 1.340128 2.791788 -1.575090 55 6 0 1.582029 2.062309 -2.733131 56 6 0 2.304148 2.681101 -3.747383 57 6 0 2.764586 3.997915 -3.614993 58 6 0 2.496067 4.729608 -2.465455 59 6 0 1.770572 4.128920 -1.434901 60 6 0 1.278800 4.603124 -0.159169 61 6 0 0.560240 3.541221 0.430069 62 6 0 -0.054667 3.673635 1.671419 63 6 0 0.058396 4.897646 2.320513 64 6 0 0.771382 5.962056 1.752312 65 6 0 1.384366 5.821536 0.514646 66 1 0 1.935434 6.644805 0.075167 67 1 0 0.841659 6.902662 2.285447 68 1 0 -0.416074 5.027613 3.286066 69 1 0 -0.607777 2.860181 2.123109 70 1 0 2.835225 5.754654 -2.371492 71 1 0 3.325022 4.451150 -4.423909 72 1 0 2.509627 2.131754 -4.658650 73 1 0 1.221886 1.049573 -2.846905 74 7 0 2.075362 -0.025124 -0.036043 75 6 0 2.865357 -0.663536 -1.008084 76 6 0 2.476677 -1.360257 -2.147625 77 6 0 3.475736 -1.876436 -2.964418 78 6 0 4.832205 -1.695423 -2.661696 79 6 0 5.214251 -0.981748 -1.533936 80 6 0 4.226692 -0.455344 -0.698652 81 6 0 4.271033 0.343111 0.506018 82 6 0 2.935115 0.594081 0.887719 83 6 0 2.631486 1.310681 2.040069 84 6 0 3.688651 1.798595 2.798891 85 6 0 5.020707 1.570744 2.426667 86 6 0 5.318339 0.839990 1.284475 87 1 0 6.347727 0.651793 1.002061 88 1 0 5.822437 1.964075 3.040271 89 1 0 3.473740 2.364063 3.698073 90 1 0 1.609030 1.483092 2.345933 91 1 0 6.262814 -0.827974 -1.306865 92 1 0 5.586589 -2.110123 -3.319715 93 1 0 3.196049 -2.426269 -3.855433 94 1 0 1.434748 -1.493441 -2.403279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532200 0.0437527 0.0332290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8733.1617910612 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8733.1437061038 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.64D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000687 -0.000947 -0.003380 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160791123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 5853 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-14 for 3898 3878. Error on total polarization charges = 0.09890 SCF Done: E(RB3LYP) = -2482.49739769 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512073 -0.000048964 -0.000361778 2 6 0.000081474 0.000063763 0.000121544 3 6 -0.000065701 0.000078756 0.000075628 4 6 -0.000278757 0.000024525 0.000189786 5 6 -0.000384406 -0.000572256 0.000095874 6 6 -0.000111479 -0.000220359 0.000151996 7 7 0.000702644 -0.000035627 0.000000683 8 6 -0.000366015 0.000034133 0.000272324 9 6 0.000010689 -0.000048506 -0.000264319 10 6 -0.000088380 0.000053686 0.000001025 11 6 0.000103436 -0.000054575 0.000020274 12 6 0.000041035 0.000015550 -0.000100912 13 6 0.000056961 0.000102008 0.000142631 14 6 -0.000071777 -0.000072571 -0.000085824 15 6 -0.000096423 0.000154879 -0.000027831 16 6 -0.000012973 -0.000048475 -0.000015406 17 6 0.000039549 -0.000036753 -0.000013167 18 6 0.000099772 -0.000037988 -0.000027454 19 6 0.000035196 -0.000014023 -0.000033631 20 1 0.000002417 -0.000003811 -0.000014040 21 1 -0.000076578 0.000008182 0.000051917 22 1 -0.000019524 -0.000003929 0.000040232 23 1 0.000016314 -0.000001711 0.000114659 24 1 -0.000037378 0.000035705 0.000014675 25 1 -0.000016686 0.000031543 0.000011726 26 1 0.000034323 0.000016125 -0.000018869 27 1 0.000036979 0.000036002 0.000017056 28 6 0.000175900 0.000068142 -0.000049756 29 7 -0.000168450 0.000150712 0.000006586 30 7 0.000354092 0.000310490 -0.000386567 31 6 0.000018998 -0.000073748 0.000024156 32 6 -0.000013726 -0.000045236 -0.000000028 33 6 0.000042589 -0.000035738 0.000037772 34 6 -0.000043246 0.000003282 0.000011344 35 6 -0.000034760 0.000046405 -0.000023524 36 6 0.000025214 0.000086449 0.000112982 37 6 0.000085866 -0.000042125 -0.000143509 38 6 -0.000149359 -0.000063223 0.000047375 39 6 0.000024419 0.000128309 0.000208477 40 6 0.000024122 0.000010621 -0.000023989 41 6 -0.000020578 -0.000012274 -0.000047707 42 6 -0.000048980 -0.000075245 0.000046226 43 1 0.000002419 0.000009711 0.000020678 44 1 -0.000008779 0.000021395 -0.000009712 45 1 0.000017124 -0.000008175 -0.000022228 46 1 0.000029427 0.000026424 -0.000011243 47 1 -0.000007098 -0.000003972 -0.000016342 48 1 -0.000009986 -0.000014217 0.000001613 49 1 0.000012164 0.000012138 0.000015824 50 1 -0.000006607 0.000028886 -0.000010520 51 6 -0.000000496 0.000001743 0.000037592 52 7 -0.000150485 -0.000192834 -0.000078374 53 7 0.000300209 0.000115641 -0.000243724 54 6 0.000304366 -0.000017264 0.000064531 55 6 -0.000148630 0.000109214 0.000049947 56 6 0.000136186 -0.000115439 -0.000154663 57 6 0.000073620 0.000148006 -0.000046228 58 6 -0.000033063 -0.000094917 -0.000008136 59 6 -0.000064543 0.000023108 -0.000171321 60 6 -0.000152257 -0.000004276 0.000083760 61 6 -0.000063828 -0.000102326 0.000091052 62 6 0.000192373 0.000171769 0.000095436 63 6 -0.000048363 -0.000002070 0.000043923 64 6 0.000073927 0.000000284 -0.000006659 65 6 -0.000021631 -0.000011054 0.000067740 66 1 -0.000016027 0.000002190 -0.000027537 67 1 -0.000016146 -0.000021945 0.000010691 68 1 -0.000005943 -0.000018823 -0.000001007 69 1 -0.000238302 -0.000070103 -0.000019384 70 1 -0.000011878 0.000008201 0.000099927 71 1 -0.000037576 0.000049392 -0.000031472 72 1 -0.000019271 0.000040946 -0.000028594 73 1 -0.000026067 -0.000017193 -0.000005221 74 7 0.000063053 0.000365304 0.000058530 75 6 -0.000081497 -0.000072058 0.000067287 76 6 -0.000192067 0.000042216 0.000099573 77 6 -0.000036634 0.000105034 -0.000011507 78 6 0.000002659 -0.000013724 -0.000017152 79 6 0.000096660 0.000123474 0.000078458 80 6 0.000001064 0.000087605 0.000030408 81 6 -0.000033205 -0.000217664 -0.000062410 82 6 -0.000183954 -0.000358911 -0.000027441 83 6 0.000110816 0.000218450 0.000066421 84 6 -0.000112700 -0.000016152 0.000051224 85 6 0.000137053 0.000002484 0.000049129 86 6 -0.000050826 -0.000045615 -0.000094590 87 1 0.000012559 0.000067524 -0.000026098 88 1 0.000011308 0.000011256 -0.000002269 89 1 -0.000050718 -0.000025410 -0.000019211 90 1 -0.000162700 -0.000058886 -0.000054066 91 1 -0.000021736 -0.000039363 0.000025993 92 1 -0.000006692 -0.000020578 -0.000046546 93 1 0.000009453 0.000000399 -0.000013381 94 1 0.000014376 -0.000141957 -0.000121340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702644 RMS 0.000120643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474194 RMS 0.000074840 Search for a local minimum. Step number 110 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 DE= -1.12D-04 DEPred=-1.15D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 8.4090D-02 2.8059D-01 Trust test= 9.70D-01 RLast= 9.35D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 ITU= -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 0 ITU= -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 1 ITU= -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 1 Eigenvalues --- 0.00350 0.00427 0.00566 0.00765 0.00808 Eigenvalues --- 0.00994 0.01142 0.01200 0.01373 0.01471 Eigenvalues --- 0.01539 0.01586 0.01606 0.01734 0.01749 Eigenvalues --- 0.01774 0.01815 0.01824 0.01852 0.01882 Eigenvalues --- 0.01897 0.01903 0.01926 0.01931 0.01937 Eigenvalues --- 0.01943 0.01955 0.01973 0.01984 0.02003 Eigenvalues --- 0.02019 0.02046 0.02065 0.02071 0.02097 Eigenvalues --- 0.02099 0.02111 0.02116 0.02121 0.02124 Eigenvalues --- 0.02125 0.02129 0.02132 0.02141 0.02145 Eigenvalues --- 0.02147 0.02152 0.02153 0.02155 0.02157 Eigenvalues --- 0.02157 0.02159 0.02159 0.02160 0.02162 Eigenvalues --- 0.02163 0.02165 0.02169 0.02175 0.02177 Eigenvalues --- 0.02180 0.02185 0.02191 0.02193 0.02193 Eigenvalues --- 0.02195 0.02196 0.02199 0.02202 0.02206 Eigenvalues --- 0.02208 0.02208 0.02215 0.02218 0.02228 Eigenvalues --- 0.02245 0.02282 0.02301 0.02328 0.02374 Eigenvalues --- 0.02409 0.02572 0.02656 0.02770 0.03030 Eigenvalues --- 0.03279 0.03882 0.05174 0.05331 0.05990 Eigenvalues --- 0.07038 0.07536 0.09104 0.13660 0.13976 Eigenvalues --- 0.14610 0.15044 0.15446 0.15592 0.15775 Eigenvalues --- 0.15835 0.15894 0.15942 0.15955 0.15986 Eigenvalues --- 0.15988 0.15996 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16009 0.16011 Eigenvalues --- 0.16019 0.16023 0.16058 0.16086 0.16178 Eigenvalues --- 0.17025 0.19122 0.20170 0.20703 0.21061 Eigenvalues --- 0.21234 0.21762 0.21918 0.21979 0.21986 Eigenvalues --- 0.22000 0.22005 0.22132 0.22235 0.22375 Eigenvalues --- 0.22538 0.22603 0.22656 0.22678 0.22718 Eigenvalues --- 0.22830 0.22962 0.23261 0.23550 0.23987 Eigenvalues --- 0.24137 0.24317 0.24443 0.24460 0.24566 Eigenvalues --- 0.24703 0.24827 0.24959 0.24987 0.25019 Eigenvalues --- 0.25124 0.25297 0.25759 0.26171 0.26280 Eigenvalues --- 0.26973 0.28003 0.29994 0.31894 0.33939 Eigenvalues --- 0.34701 0.35290 0.35526 0.35545 0.35559 Eigenvalues --- 0.35565 0.35571 0.35572 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35582 0.35584 0.35588 Eigenvalues --- 0.35590 0.35592 0.35598 0.35602 0.35603 Eigenvalues --- 0.35604 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35629 0.35691 0.35721 0.35785 0.35807 Eigenvalues --- 0.35899 0.35946 0.36070 0.36184 0.36338 Eigenvalues --- 0.36420 0.36716 0.37039 0.37620 0.38165 Eigenvalues --- 0.39004 0.39208 0.40079 0.40164 0.40620 Eigenvalues --- 0.40699 0.40930 0.41136 0.41423 0.41741 Eigenvalues --- 0.41907 0.42359 0.42571 0.42677 0.42802 Eigenvalues --- 0.42808 0.42857 0.42877 0.42981 0.43271 Eigenvalues --- 0.43296 0.43637 0.43738 0.43877 0.43925 Eigenvalues --- 0.44161 0.44356 0.44568 0.44603 0.44624 Eigenvalues --- 0.44655 0.44730 0.44923 0.45111 0.45266 Eigenvalues --- 0.45694 0.45831 0.46119 0.46215 0.46301 Eigenvalues --- 0.46344 0.46428 0.46457 0.46512 0.46710 Eigenvalues --- 0.46869 0.46941 0.46978 0.47002 0.47041 Eigenvalues --- 0.47045 0.47184 0.47351 0.47373 0.47419 Eigenvalues --- 0.47480 0.47567 0.47657 0.47987 0.48410 Eigenvalues --- 0.49293 0.50823 0.54577 0.61632 1.30824 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 RFO step: Lambda=-3.53383335D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47923 0.00000 0.00000 0.00000 0.52077 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00371593 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66685 0.00019 0.00003 0.00000 0.00003 2.66688 R2 2.66667 0.00017 0.00007 0.00000 0.00007 2.66674 R3 2.66913 0.00047 0.00072 0.00000 0.00072 2.66985 R4 2.66176 -0.00035 -0.00023 0.00000 -0.00023 2.66153 R5 2.66516 0.00006 -0.00028 0.00000 -0.00028 2.66488 R6 2.64109 -0.00016 -0.00017 0.00000 -0.00017 2.64092 R7 2.70332 -0.00024 -0.00025 0.00000 -0.00025 2.70307 R8 2.63998 0.00024 0.00007 0.00000 0.00007 2.64006 R9 2.66585 0.00029 0.00076 0.00000 0.00076 2.66662 R10 2.66052 -0.00023 -0.00032 0.00000 -0.00032 2.66020 R11 2.70308 -0.00017 -0.00021 0.00000 -0.00021 2.70287 R12 2.66646 -0.00031 -0.00002 0.00000 -0.00002 2.66643 R13 2.65934 -0.00013 -0.00027 0.00000 -0.00027 2.65907 R14 2.65533 -0.00001 0.00021 0.00000 0.00021 2.65554 R15 2.63027 -0.00024 -0.00030 0.00000 -0.00030 2.62996 R16 2.66761 -0.00007 -0.00022 0.00000 -0.00022 2.66739 R17 2.62652 -0.00006 0.00001 0.00000 0.00001 2.62653 R18 2.04494 0.00005 0.00009 0.00000 0.00009 2.04503 R19 2.64857 -0.00001 -0.00007 0.00000 -0.00007 2.64850 R20 2.04785 -0.00001 -0.00001 0.00000 -0.00001 2.04784 R21 2.62323 0.00004 0.00010 0.00000 0.00010 2.62333 R22 2.04748 -0.00002 -0.00005 0.00000 -0.00005 2.04743 R23 2.63878 -0.00007 0.00000 0.00000 0.00000 2.63879 R24 2.04808 -0.00001 -0.00004 0.00000 -0.00004 2.04804 R25 2.73389 0.00004 -0.00008 0.00000 -0.00008 2.73381 R26 2.66726 -0.00000 0.00024 0.00000 0.00024 2.66750 R27 2.63848 0.00000 0.00002 0.00000 0.00002 2.63850 R28 2.62714 -0.00015 0.00038 0.00000 0.00038 2.62752 R29 2.62701 -0.00000 -0.00016 0.00000 -0.00016 2.62685 R30 2.04352 0.00000 0.00021 0.00000 0.00021 2.04373 R31 2.64835 0.00001 0.00010 0.00000 0.00010 2.64845 R32 2.04787 -0.00003 -0.00007 0.00000 -0.00007 2.04780 R33 2.62417 -0.00003 -0.00026 0.00000 -0.00026 2.62392 R34 2.04748 -0.00000 -0.00001 0.00000 -0.00001 2.04747 R35 2.04801 -0.00000 -0.00001 0.00000 -0.00001 2.04801 R36 2.17614 -0.00021 0.00000 0.00000 0.00000 2.17614 R37 2.64864 -0.00008 -0.00023 0.00000 -0.00023 2.64840 R38 2.64839 0.00008 -0.00005 0.00000 -0.00005 2.64834 R39 2.62859 -0.00002 0.00005 0.00000 0.00005 2.62863 R40 2.66945 0.00001 0.00014 0.00000 0.00014 2.66959 R41 2.62723 -0.00003 -0.00005 0.00000 -0.00005 2.62718 R42 2.04599 0.00001 0.00000 0.00000 0.00000 2.04599 R43 2.64957 -0.00007 -0.00010 0.00000 -0.00010 2.64947 R44 2.04789 -0.00001 -0.00004 0.00000 -0.00004 2.04785 R45 2.62448 -0.00005 -0.00007 0.00000 -0.00007 2.62441 R46 2.04745 -0.00001 -0.00003 0.00000 -0.00003 2.04742 R47 2.63894 -0.00002 0.00000 0.00000 0.00000 2.63894 R48 2.04813 -0.00001 -0.00001 0.00000 -0.00001 2.04812 R49 2.73612 -0.00006 -0.00015 0.00000 -0.00015 2.73597 R50 2.66901 0.00007 0.00026 0.00000 0.00026 2.66926 R51 2.63896 0.00000 -0.00000 0.00000 -0.00000 2.63896 R52 2.62848 0.00009 0.00014 0.00000 0.00014 2.62862 R53 2.62723 -0.00003 -0.00005 0.00000 -0.00005 2.62718 R54 2.04610 -0.00003 0.00002 0.00000 0.00002 2.04612 R55 2.64958 -0.00006 -0.00011 0.00000 -0.00011 2.64947 R56 2.04792 -0.00002 -0.00004 0.00000 -0.00004 2.04787 R57 2.62460 -0.00007 -0.00010 0.00000 -0.00010 2.62450 R58 2.04746 -0.00002 -0.00003 0.00000 -0.00003 2.04743 R59 2.04812 -0.00000 -0.00001 0.00000 -0.00001 2.04811 R60 2.17617 -0.00026 -0.00000 0.00000 -0.00000 2.17617 R61 2.65515 -0.00000 0.00007 0.00000 0.00007 2.65522 R62 2.65985 -0.00006 -0.00007 0.00000 -0.00007 2.65978 R63 2.62646 -0.00005 -0.00023 0.00000 -0.00023 2.62623 R64 2.66770 0.00004 -0.00007 0.00000 -0.00007 2.66763 R65 2.62738 -0.00014 -0.00017 0.00000 -0.00017 2.62721 R66 2.04255 0.00001 0.00006 0.00000 0.00006 2.04261 R67 2.64800 0.00004 0.00023 0.00000 0.00023 2.64823 R68 2.04790 -0.00004 -0.00006 0.00000 -0.00006 2.04784 R69 2.62455 -0.00022 -0.00027 0.00000 -0.00027 2.62428 R70 2.04742 0.00002 -0.00001 0.00000 -0.00001 2.04740 R71 2.63832 -0.00002 -0.00003 0.00000 -0.00003 2.63830 R72 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R73 2.73469 -0.00028 -0.00028 0.00000 -0.00028 2.73441 R74 2.66657 0.00006 -0.00016 0.00000 -0.00016 2.66641 R75 2.63865 -0.00005 -0.00003 0.00000 -0.00003 2.63862 R76 2.62977 -0.00012 -0.00015 0.00000 -0.00015 2.62962 R77 2.62686 -0.00004 -0.00007 0.00000 -0.00007 2.62679 R78 2.04550 -0.00006 0.00003 0.00000 0.00003 2.04553 R79 2.64843 -0.00004 -0.00002 0.00000 -0.00002 2.64841 R80 2.04781 -0.00001 -0.00002 0.00000 -0.00002 2.04779 R81 2.62346 -0.00002 0.00003 0.00000 0.00003 2.62349 R82 2.04747 -0.00002 -0.00005 0.00000 -0.00005 2.04742 R83 2.04806 0.00000 -0.00003 0.00000 -0.00003 2.04802 R84 2.65675 0.00029 0.00025 0.00000 0.00025 2.65700 R85 2.65634 0.00019 0.00030 0.00000 0.00030 2.65664 R86 2.62872 -0.00002 0.00002 0.00000 0.00002 2.62874 R87 2.66734 0.00002 0.00010 0.00000 0.00010 2.66745 R88 2.62645 -0.00005 -0.00012 0.00000 -0.00012 2.62633 R89 2.04293 0.00000 -0.00013 0.00000 -0.00013 2.04280 R90 2.64859 -0.00009 -0.00010 0.00000 -0.00010 2.64850 R91 2.04793 -0.00001 -0.00001 0.00000 -0.00001 2.04792 R92 2.62334 -0.00011 -0.00013 0.00000 -0.00013 2.62321 R93 2.04759 -0.00002 -0.00003 0.00000 -0.00003 2.04757 R94 2.63891 -0.00003 0.00002 0.00000 0.00002 2.63892 R95 2.04815 0.00001 -0.00002 0.00000 -0.00002 2.04812 R96 2.73242 -0.00015 -0.00040 0.00000 -0.00040 2.73202 R97 2.66804 0.00004 0.00006 0.00000 0.00006 2.66810 R98 2.63868 0.00006 0.00004 0.00000 0.00004 2.63872 R99 2.62775 0.00010 0.00020 0.00000 0.00020 2.62795 R100 2.62629 0.00000 -0.00012 0.00000 -0.00012 2.62617 R101 2.04291 -0.00015 -0.00008 0.00000 -0.00008 2.04283 R102 2.64888 -0.00020 -0.00022 0.00000 -0.00022 2.64866 R103 2.04795 -0.00001 -0.00001 0.00000 -0.00001 2.04794 R104 2.62338 -0.00011 -0.00016 0.00000 -0.00016 2.62322 R105 2.04753 -0.00000 -0.00001 0.00000 -0.00001 2.04752 R106 2.04825 -0.00003 -0.00005 0.00000 -0.00005 2.04820 A1 2.07925 0.00001 0.00022 0.00000 0.00022 2.07948 A2 2.10460 -0.00005 0.00011 0.00000 0.00011 2.10471 A3 2.09933 0.00004 -0.00034 0.00000 -0.00034 2.09899 A4 2.09024 -0.00007 -0.00027 0.00000 -0.00027 2.08996 A5 2.12612 0.00038 0.00065 0.00000 0.00065 2.12677 A6 2.06659 -0.00031 -0.00034 0.00000 -0.00034 2.06626 A7 2.11649 0.00011 0.00008 0.00000 0.00008 2.11657 A8 2.09330 -0.00012 -0.00022 0.00000 -0.00022 2.09307 A9 2.07177 0.00000 0.00024 0.00000 0.00025 2.07201 A10 2.07136 0.00004 0.00014 0.00000 0.00014 2.07150 A11 2.10742 -0.00022 -0.00032 0.00000 -0.00032 2.10710 A12 2.10440 0.00017 0.00018 0.00000 0.00018 2.10458 A13 2.11568 -0.00008 -0.00013 0.00000 -0.00013 2.11555 A14 2.07240 -0.00004 0.00059 0.00000 0.00059 2.07299 A15 2.09380 0.00011 -0.00046 0.00000 -0.00046 2.09334 A16 2.09201 -0.00001 -0.00008 0.00000 -0.00008 2.09192 A17 2.12028 0.00017 0.00055 0.00000 0.00055 2.12083 A18 2.07029 -0.00017 -0.00049 0.00000 -0.00049 2.06979 A19 2.19823 0.00017 0.00031 0.00000 0.00032 2.19855 A20 2.18891 -0.00017 0.00029 0.00000 0.00030 2.18921 A21 1.88813 0.00000 0.00003 0.00000 0.00003 1.88816 A22 2.26188 -0.00007 -0.00009 0.00000 -0.00009 2.26179 A23 1.89733 0.00001 0.00014 0.00000 0.00014 1.89746 A24 2.12373 0.00006 0.00001 0.00000 0.00001 2.12375 A25 2.05426 0.00000 0.00004 0.00000 0.00004 2.05430 A26 2.12338 -0.00001 -0.00008 0.00000 -0.00008 2.12330 A27 2.10555 0.00000 0.00004 0.00000 0.00004 2.10558 A28 2.11855 0.00001 0.00003 0.00000 0.00003 2.11858 A29 2.07840 -0.00003 -0.00013 0.00000 -0.00013 2.07827 A30 2.08623 0.00002 0.00010 0.00000 0.00010 2.08633 A31 2.10514 -0.00004 -0.00010 0.00000 -0.00010 2.10504 A32 2.08627 0.00002 -0.00000 0.00000 -0.00000 2.08626 A33 2.09178 0.00003 0.00011 0.00000 0.00011 2.09188 A34 2.07738 -0.00003 -0.00005 0.00000 -0.00005 2.07733 A35 2.10468 0.00004 0.00013 0.00000 0.00013 2.10481 A36 2.10112 -0.00001 -0.00008 0.00000 -0.00008 2.10104 A37 2.08727 0.00000 0.00007 0.00000 0.00007 2.08734 A38 1.86999 0.00004 0.00005 0.00000 0.00005 1.87005 A39 2.32591 -0.00005 -0.00013 0.00000 -0.00013 2.32578 A40 1.86930 -0.00009 -0.00002 0.00000 -0.00002 1.86928 A41 2.32762 0.00009 -0.00004 0.00000 -0.00004 2.32758 A42 2.08573 0.00001 0.00005 0.00000 0.00005 2.08578 A43 1.89908 0.00003 -0.00015 0.00000 -0.00015 1.89893 A44 2.25685 -0.00006 0.00027 0.00000 0.00027 2.25712 A45 2.12619 0.00003 -0.00015 0.00000 -0.00015 2.12604 A46 2.05336 -0.00000 -0.00006 0.00000 -0.00006 2.05330 A47 2.12078 -0.00011 0.00029 0.00000 0.00029 2.12107 A48 2.10905 0.00011 -0.00023 0.00000 -0.00023 2.10881 A49 2.11791 0.00000 0.00011 0.00000 0.00011 2.11802 A50 2.07898 -0.00001 0.00005 0.00000 0.00005 2.07903 A51 2.08628 0.00001 -0.00015 0.00000 -0.00015 2.08613 A52 2.10573 -0.00000 0.00004 0.00000 0.00004 2.10578 A53 2.08599 0.00002 0.00015 0.00000 0.00015 2.08614 A54 2.09137 -0.00002 -0.00018 0.00000 -0.00018 2.09120 A55 2.07690 -0.00003 0.00002 0.00000 0.00002 2.07692 A56 2.10148 0.00003 0.00023 0.00000 0.00023 2.10171 A57 2.10475 -0.00000 -0.00025 0.00000 -0.00025 2.10450 A58 2.19547 0.00013 -0.00049 0.00000 -0.00049 2.19498 A59 2.19242 -0.00015 0.00032 0.00000 0.00032 2.19274 A60 1.89529 0.00002 0.00018 0.00000 0.00018 1.89547 A61 2.25611 -0.00002 0.00014 0.00000 0.00014 2.25625 A62 1.89619 0.00001 -0.00004 0.00000 -0.00004 1.89614 A63 2.13077 0.00001 -0.00007 0.00000 -0.00007 2.13070 A64 2.05031 -0.00003 0.00004 0.00000 0.00004 2.05035 A65 2.12144 0.00003 0.00012 0.00000 0.00012 2.12156 A66 2.11143 -0.00000 -0.00016 0.00000 -0.00016 2.11127 A67 2.11807 0.00002 0.00003 0.00000 0.00003 2.11809 A68 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A69 2.08572 -0.00002 -0.00003 0.00000 -0.00003 2.08569 A70 2.10750 0.00001 -0.00002 0.00000 -0.00002 2.10749 A71 2.08531 -0.00001 0.00005 0.00000 0.00005 2.08536 A72 2.09037 -0.00001 -0.00004 0.00000 -0.00004 2.09033 A73 2.07709 0.00001 0.00008 0.00000 0.00008 2.07718 A74 2.10389 -0.00001 -0.00014 0.00000 -0.00014 2.10375 A75 2.10221 0.00001 0.00005 0.00000 0.00005 2.10226 A76 2.08260 -0.00003 -0.00006 0.00000 -0.00006 2.08253 A77 1.86845 0.00001 0.00000 0.00000 0.00000 1.86845 A78 2.33213 0.00001 0.00006 0.00000 0.00006 2.33219 A79 1.86831 0.00001 0.00003 0.00000 0.00003 1.86834 A80 2.33244 0.00002 -0.00003 0.00000 -0.00003 2.33242 A81 2.08242 -0.00003 0.00000 0.00000 0.00000 2.08242 A82 1.89654 -0.00005 -0.00016 0.00000 -0.00016 1.89637 A83 2.25538 0.00010 0.00041 0.00000 0.00041 2.25580 A84 2.13120 -0.00004 -0.00024 0.00000 -0.00024 2.13096 A85 2.05012 0.00000 0.00013 0.00000 0.00013 2.05025 A86 2.12143 -0.00001 0.00008 0.00000 0.00008 2.12151 A87 2.11164 0.00001 -0.00021 0.00000 -0.00021 2.11143 A88 2.11801 0.00001 0.00003 0.00000 0.00003 2.11804 A89 2.07942 0.00001 0.00000 0.00000 0.00000 2.07943 A90 2.08575 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-0.00511 0.00000 -0.00001 0.00000 -0.00001 -0.00512 D204 3.13871 -0.00000 -0.00036 0.00000 -0.00036 3.13835 D205 3.12138 0.00002 0.00036 0.00000 0.00036 3.12174 D206 -0.02484 0.00012 0.00054 0.00000 0.00054 -0.02430 D207 0.00236 0.00002 -0.00002 0.00000 -0.00002 0.00234 D208 3.13932 0.00012 0.00017 0.00000 0.00017 3.13949 D209 -0.00569 0.00001 0.00004 0.00000 0.00004 -0.00565 D210 3.13600 0.00002 0.00026 0.00000 0.00026 3.13626 D211 3.14048 -0.00009 -0.00014 0.00000 -0.00014 3.14034 D212 -0.00102 -0.00007 0.00008 0.00000 0.00008 -0.00094 D213 0.00366 -0.00003 -0.00005 0.00000 -0.00005 0.00361 D214 -3.13980 0.00001 0.00016 0.00000 0.00016 -3.13964 D215 -3.13802 -0.00005 -0.00027 0.00000 -0.00027 -3.13830 D216 0.00170 -0.00001 -0.00006 0.00000 -0.00006 0.00163 D217 0.00188 0.00003 0.00003 0.00000 0.00003 0.00191 D218 3.14124 0.00003 0.00038 0.00000 0.00038 -3.14156 D219 -3.13783 -0.00001 -0.00018 0.00000 -0.00018 -3.13801 D220 0.00153 -0.00001 0.00017 0.00000 0.00017 0.00170 D221 0.03935 -0.00004 0.00015 0.00000 0.00015 0.03951 D222 3.13754 -0.00005 0.00121 0.00000 0.00121 3.13875 D223 -3.09347 -0.00007 -0.00178 0.00000 -0.00178 -3.09525 D224 0.00471 -0.00008 -0.00073 0.00000 -0.00073 0.00399 D225 -3.13787 0.00002 -0.00135 0.00000 -0.00135 -3.13922 D226 0.04401 -0.00003 -0.00264 0.00000 -0.00264 0.04137 D227 -0.00514 0.00004 0.00061 0.00000 0.00061 -0.00453 D228 -3.10644 -0.00000 -0.00069 0.00000 -0.00069 -3.10713 D229 3.11852 -0.00005 -0.00020 0.00000 -0.00020 3.11832 D230 -0.01328 -0.00011 -0.00022 0.00000 -0.00022 -0.01350 D231 0.02513 -0.00004 -0.00139 0.00000 -0.00139 0.02374 D232 -3.10668 -0.00010 -0.00140 0.00000 -0.00140 -3.10808 D233 -3.12697 0.00006 0.00054 0.00000 0.00054 -3.12643 D234 -0.00248 0.00008 0.00056 0.00000 0.00056 -0.00193 D235 -0.02465 0.00006 0.00151 0.00000 0.00151 -0.02313 D236 3.09985 0.00008 0.00152 0.00000 0.00152 3.10137 D237 -0.00882 0.00001 0.00055 0.00000 0.00055 -0.00827 D238 3.13733 -0.00002 0.00041 0.00000 0.00041 3.13774 D239 3.12310 0.00007 0.00056 0.00000 0.00056 3.12366 D240 -0.01394 0.00004 0.00042 0.00000 0.00042 -0.01352 D241 -0.00814 0.00000 0.00017 0.00000 0.00017 -0.00797 D242 -3.14084 -0.00003 -0.00013 0.00000 -0.00013 -3.14097 D243 3.12887 0.00003 0.00031 0.00000 0.00031 3.12919 D244 -0.00382 -0.00000 0.00001 0.00000 0.00001 -0.00381 D245 0.00890 0.00002 -0.00007 0.00000 -0.00007 0.00883 D246 -3.12507 -0.00004 -0.00115 0.00000 -0.00115 -3.12623 D247 3.14157 0.00005 0.00023 0.00000 0.00023 -3.14138 D248 0.00759 -0.00000 -0.00085 0.00000 -0.00085 0.00674 D249 0.00704 -0.00004 -0.00074 0.00000 -0.00074 0.00630 D250 -3.11212 -0.00007 -0.00076 0.00000 -0.00076 -3.11288 D251 3.14104 0.00001 0.00034 0.00000 0.00034 3.14137 D252 0.02188 -0.00002 0.00032 0.00000 0.00032 0.02219 D253 -0.00067 -0.00006 -0.00018 0.00000 -0.00018 -0.00084 D254 3.12406 -0.00001 0.00012 0.00000 0.00012 3.12418 D255 3.12054 -0.00003 -0.00016 0.00000 -0.00016 3.12038 D256 -0.03792 0.00002 0.00014 0.00000 0.00014 -0.03778 D257 0.00357 0.00001 -0.00026 0.00000 -0.00026 0.00331 D258 3.10879 0.00005 0.00092 0.00000 0.00092 3.10971 D259 -3.12386 -0.00003 -0.00051 0.00000 -0.00051 -3.12437 D260 -0.01864 0.00002 0.00067 0.00000 0.00067 -0.01797 D261 -3.11918 -0.00006 -0.00067 0.00000 -0.00067 -3.11985 D262 0.01645 -0.00002 0.00022 0.00000 0.00022 0.01667 D263 0.00386 -0.00001 -0.00035 0.00000 -0.00035 0.00351 D264 3.13948 0.00003 0.00054 0.00000 0.00054 3.14003 D265 3.11755 0.00003 0.00073 0.00000 0.00073 3.11829 D266 -0.01872 0.00008 0.00153 0.00000 0.00153 -0.01719 D267 0.02068 -0.00002 -0.00072 0.00000 -0.00072 0.01996 D268 -3.11560 0.00002 0.00007 0.00000 0.00007 -3.11552 D269 -0.00859 0.00002 0.00048 0.00000 0.00048 -0.00811 D270 3.13620 0.00002 0.00057 0.00000 0.00057 3.13677 D271 3.12774 -0.00002 -0.00031 0.00000 -0.00031 3.12743 D272 -0.01066 -0.00002 -0.00022 0.00000 -0.00022 -0.01087 D273 -0.00569 -0.00002 -0.00019 0.00000 -0.00019 -0.00588 D274 -3.14080 -0.00002 -0.00003 0.00000 -0.00003 -3.14084 D275 3.13269 -0.00002 -0.00028 0.00000 -0.00028 3.13241 D276 -0.00243 -0.00002 -0.00012 0.00000 -0.00012 -0.00255 D277 0.00798 0.00001 0.00012 0.00000 0.00012 0.00810 D278 -3.12763 -0.00003 -0.00078 0.00000 -0.00078 -3.12841 D279 -3.14011 0.00001 -0.00004 0.00000 -0.00004 -3.14015 D280 0.00747 -0.00003 -0.00093 0.00000 -0.00093 0.00653 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.015106 0.001800 NO RMS Displacement 0.003715 0.001200 NO Predicted change in Energy=-5.177587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662847 -0.005038 -0.011080 2 6 0 -0.043994 1.199265 -0.215192 3 6 0 -1.452177 1.187723 -0.238285 4 6 0 -2.171884 0.012380 -0.006677 5 6 0 -1.466758 -1.168669 0.237638 6 6 0 -0.059488 -1.196033 0.215180 7 7 0 0.596204 -2.419595 0.468019 8 6 0 0.538134 -3.570601 -0.339324 9 6 0 -0.054046 -3.750706 -1.585822 10 6 0 0.058837 -5.002092 -2.180055 11 6 0 0.751035 -6.047647 -1.553996 12 6 0 1.342540 -5.860012 -0.312210 13 6 0 1.235545 -4.613363 0.307721 14 6 0 1.705506 -4.091540 1.572508 15 6 0 1.283288 -2.746778 1.649372 16 6 0 1.507049 -1.971871 2.781950 17 6 0 2.201517 -2.554964 3.835520 18 6 0 2.653260 -3.879875 3.766619 19 6 0 2.403722 -4.655300 2.642153 20 1 0 2.735994 -5.685934 2.598328 21 1 0 3.191834 -4.304699 4.605297 22 1 0 2.392589 -1.971326 4.728355 23 1 0 1.152955 -0.952157 2.848511 24 1 0 1.877725 -6.668682 0.171733 25 1 0 0.822613 -7.010513 -2.045565 26 1 0 -0.397616 -5.168195 -3.148765 27 1 0 -0.586636 -2.950265 -2.082580 28 6 0 -2.198277 -2.348652 0.581555 29 7 0 -2.797343 -3.286160 0.878701 30 7 0 -3.582931 0.016514 -0.019768 31 6 0 -4.410530 0.439815 1.029052 32 6 0 -4.061737 0.919684 2.287221 33 6 0 -5.094830 1.265079 3.151049 34 6 0 -6.438087 1.131748 2.772099 35 6 0 -6.776629 0.645280 1.516136 36 6 0 -5.757391 0.291925 0.629336 37 6 0 -5.744744 -0.240745 -0.716869 38 6 0 -4.390795 -0.400941 -1.086128 39 6 0 -4.017873 -0.888803 -2.334250 40 6 0 -5.034250 -1.226655 -3.220597 41 6 0 -6.384438 -1.079177 -2.872813 42 6 0 -6.746863 -0.586811 -1.625794 43 1 0 -7.791651 -0.471143 -1.361809 44 1 0 -7.151895 -1.351890 -3.587308 45 1 0 -4.774304 -1.610363 -4.200176 46 1 0 -2.977082 -1.002072 -2.610463 47 1 0 -7.816197 0.539130 1.228565 48 1 0 -7.219048 1.409872 3.469668 49 1 0 -4.853672 1.643072 4.137616 50 1 0 -3.026630 1.020828 2.588133 51 6 0 -2.170092 2.378148 -0.575238 52 7 0 -2.757313 3.323728 -0.870498 53 7 0 0.619968 2.425535 -0.425097 54 6 0 1.335255 2.796260 -1.576264 55 6 0 1.578582 2.068886 -2.735182 56 6 0 2.299388 2.690475 -3.748534 57 6 0 2.757415 4.008098 -3.614554 58 6 0 2.488198 4.737342 -2.463796 59 6 0 1.764015 4.133682 -1.434075 60 6 0 1.271592 4.605374 -0.157831 61 6 0 0.554599 3.541679 0.429882 62 6 0 -0.061398 3.671940 1.670830 63 6 0 0.049007 4.895578 2.321004 64 6 0 0.760419 5.961813 1.754278 65 6 0 1.374570 5.823466 0.516927 66 1 0 1.924761 6.647899 0.078576 67 1 0 0.828703 6.901990 2.288376 68 1 0 -0.426245 5.023605 3.286422 69 1 0 -0.613232 2.857035 2.121498 70 1 0 2.825503 5.762874 -2.368492 71 1 0 3.317271 4.463492 -4.422649 72 1 0 2.506198 2.142534 -4.660309 73 1 0 1.221122 1.055270 -2.849862 74 7 0 2.075306 -0.023081 -0.037704 75 6 0 2.866905 -0.661211 -1.008821 76 6 0 2.480193 -1.358887 -2.148460 77 6 0 3.480338 -1.874278 -2.964310 78 6 0 4.836313 -1.692159 -2.660276 79 6 0 5.216597 -0.978361 -1.532081 80 6 0 4.227864 -0.452813 -0.697633 81 6 0 4.270645 0.344727 0.507446 82 6 0 2.934192 0.595281 0.887666 83 6 0 2.629454 1.312100 2.039715 84 6 0 3.685680 1.799726 2.799914 85 6 0 5.018054 1.571977 2.429207 86 6 0 5.317004 0.841442 1.287320 87 1 0 6.346815 0.654116 1.005972 88 1 0 5.819078 1.965107 3.043851 89 1 0 3.469997 2.364864 3.699110 90 1 0 1.606807 1.484375 2.344869 91 1 0 6.264897 -0.824818 -1.303701 92 1 0 5.591763 -2.106299 -3.317398 93 1 0 3.202021 -2.424464 -3.855528 94 1 0 1.438651 -1.493310 -2.404756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0532196 0.0437454 0.0332258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.7868318395 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.7687433035 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.65D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000075 -0.000100 -0.000720 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160659372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3865. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 4029 4001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3865. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-14 for 4057 4029. Error on total polarization charges = 0.09889 SCF Done: E(RB3LYP) = -2482.49740214 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.35 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190013 -0.000127060 -0.000256283 2 6 0.000116315 -0.000044911 -0.000082092 3 6 -0.000046684 0.000019806 -0.000031808 4 6 0.000015394 -0.000012696 0.000150126 5 6 -0.000304225 -0.000464635 0.000154075 6 6 -0.000151962 -0.000182754 0.000074731 7 7 0.000437821 0.000071481 -0.000091094 8 6 -0.000151909 0.000007407 0.000175227 9 6 0.000055592 -0.000028250 -0.000132142 10 6 -0.000062483 0.000076868 0.000021633 11 6 0.000060572 -0.000036628 -0.000018674 12 6 0.000024767 0.000045412 -0.000035763 13 6 0.000015591 0.000023881 0.000089463 14 6 -0.000038312 0.000023770 -0.000094032 15 6 -0.000087261 0.000131457 -0.000076914 16 6 0.000078916 -0.000048199 0.000109262 17 6 -0.000018207 -0.000092291 -0.000042923 18 6 0.000039488 0.000042897 -0.000051980 19 6 0.000030445 -0.000044782 0.000020263 20 1 0.000010678 -0.000008683 0.000016770 21 1 -0.000039657 0.000015336 0.000018443 22 1 -0.000006623 0.000014465 0.000018790 23 1 0.000004102 -0.000055333 0.000183757 24 1 -0.000017903 0.000011515 0.000004142 25 1 -0.000015820 0.000012645 0.000008758 26 1 0.000026699 0.000005035 -0.000011539 27 1 -0.000014359 0.000016490 0.000037502 28 6 0.000281772 0.000005553 -0.000024152 29 7 -0.000174810 0.000168363 -0.000004787 30 7 0.000050562 0.000220068 -0.000305388 31 6 0.000107039 0.000062557 0.000041232 32 6 -0.000040545 -0.000045396 0.000013244 33 6 0.000031790 -0.000032943 0.000024637 34 6 -0.000027276 0.000002418 0.000010717 35 6 -0.000011172 -0.000045017 -0.000031586 36 6 -0.000009680 0.000130300 0.000071308 37 6 0.000021316 -0.000095550 -0.000106747 38 6 -0.000042159 -0.000157250 0.000014852 39 6 -0.000050210 0.000125081 0.000129999 40 6 0.000015511 0.000020395 -0.000013984 41 6 -0.000006656 -0.000011358 -0.000040434 42 6 -0.000022869 0.000024452 0.000052613 43 1 0.000004471 -0.000001270 -0.000000351 44 1 -0.000003713 0.000008212 -0.000002646 45 1 0.000006211 -0.000008563 -0.000007497 46 1 0.000019605 0.000048327 -0.000020294 47 1 -0.000003697 0.000006348 0.000002110 48 1 -0.000004004 -0.000000910 -0.000004178 49 1 0.000004446 0.000010517 0.000000902 50 1 -0.000011174 0.000002556 -0.000001138 51 6 0.000099234 0.000057548 0.000126941 52 7 -0.000150030 -0.000186161 -0.000104527 53 7 0.000153970 0.000183676 0.000015008 54 6 0.000140522 -0.000000135 -0.000062710 55 6 -0.000150550 -0.000007099 0.000038506 56 6 0.000057931 -0.000048232 -0.000065301 57 6 0.000039727 0.000000559 -0.000026991 58 6 0.000010472 -0.000054882 -0.000020664 59 6 -0.000012017 0.000082879 -0.000124617 60 6 -0.000128712 0.000051407 0.000121411 61 6 -0.000039428 -0.000159414 -0.000000469 62 6 0.000192714 0.000126301 0.000062008 63 6 -0.000038540 0.000000539 0.000001921 64 6 0.000046828 -0.000006217 0.000003787 65 6 -0.000010271 -0.000050085 -0.000004396 66 1 -0.000000966 0.000018722 -0.000018709 67 1 -0.000013244 -0.000005233 0.000004793 68 1 -0.000000445 0.000006473 -0.000002815 69 1 -0.000228670 -0.000054877 -0.000020782 70 1 -0.000018178 0.000004925 0.000068652 71 1 -0.000013359 0.000030846 -0.000003040 72 1 -0.000013436 0.000041751 0.000003267 73 1 -0.000022906 -0.000032751 0.000042245 74 7 0.000020804 0.000395443 -0.000063889 75 6 -0.000056307 -0.000131621 0.000062085 76 6 -0.000087678 0.000172433 0.000104289 77 6 -0.000059010 0.000087549 0.000008662 78 6 -0.000002498 -0.000011804 0.000001289 79 6 0.000071752 0.000056151 0.000031018 80 6 0.000034006 0.000073083 0.000116954 81 6 0.000009932 -0.000170868 -0.000125582 82 6 -0.000136340 -0.000204998 -0.000047387 83 6 0.000164395 0.000127929 0.000090620 84 6 -0.000103860 0.000001015 0.000022318 85 6 0.000071221 -0.000012478 0.000022117 86 6 -0.000064138 0.000002383 -0.000046911 87 1 0.000008371 0.000019958 -0.000004254 88 1 0.000005531 0.000018109 -0.000002007 89 1 -0.000013612 -0.000018289 -0.000012027 90 1 -0.000116537 -0.000049099 -0.000019614 91 1 -0.000019873 0.000006445 0.000007176 92 1 -0.000007303 -0.000025701 -0.000032759 93 1 0.000026588 -0.000006099 -0.000018457 94 1 0.000068170 -0.000139218 -0.000083289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464635 RMS 0.000091578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340925 RMS 0.000062017 Search for a local minimum. Step number 111 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 DE= -4.45D-06 DEPred=-5.18D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4142D-01 6.7427D-02 Trust test= 8.60D-01 RLast= 2.25D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 ITU= -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 1 ITU= 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 1 ITU= 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 0 Eigenvalues --- 0.00370 0.00429 0.00562 0.00763 0.00848 Eigenvalues --- 0.00979 0.01127 0.01181 0.01391 0.01441 Eigenvalues --- 0.01538 0.01582 0.01603 0.01734 0.01749 Eigenvalues --- 0.01774 0.01810 0.01816 0.01848 0.01883 Eigenvalues --- 0.01894 0.01903 0.01927 0.01930 0.01938 Eigenvalues --- 0.01942 0.01952 0.01974 0.01981 0.02004 Eigenvalues --- 0.02018 0.02048 0.02067 0.02068 0.02100 Eigenvalues --- 0.02100 0.02111 0.02115 0.02121 0.02124 Eigenvalues --- 0.02125 0.02129 0.02132 0.02141 0.02146 Eigenvalues --- 0.02148 0.02153 0.02154 0.02155 0.02157 Eigenvalues --- 0.02157 0.02159 0.02159 0.02161 0.02162 Eigenvalues --- 0.02163 0.02165 0.02168 0.02175 0.02178 Eigenvalues --- 0.02182 0.02185 0.02191 0.02193 0.02194 Eigenvalues --- 0.02196 0.02196 0.02199 0.02202 0.02206 Eigenvalues --- 0.02207 0.02209 0.02217 0.02219 0.02230 Eigenvalues --- 0.02241 0.02277 0.02303 0.02335 0.02367 Eigenvalues --- 0.02409 0.02556 0.02652 0.02765 0.03040 Eigenvalues --- 0.03286 0.03966 0.05175 0.05348 0.05923 Eigenvalues --- 0.07035 0.07562 0.09018 0.13715 0.13894 Eigenvalues --- 0.14631 0.15055 0.15415 0.15574 0.15787 Eigenvalues --- 0.15844 0.15893 0.15943 0.15948 0.15985 Eigenvalues --- 0.15988 0.15996 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16009 0.16011 Eigenvalues --- 0.16019 0.16024 0.16057 0.16082 0.16194 Eigenvalues --- 0.16960 0.19017 0.20159 0.20858 0.21066 Eigenvalues --- 0.21362 0.21773 0.21945 0.21980 0.21990 Eigenvalues --- 0.22001 0.22005 0.22163 0.22235 0.22439 Eigenvalues --- 0.22556 0.22599 0.22624 0.22656 0.22693 Eigenvalues --- 0.22851 0.22996 0.23265 0.23510 0.24007 Eigenvalues --- 0.24133 0.24388 0.24440 0.24469 0.24581 Eigenvalues --- 0.24721 0.24839 0.24955 0.24983 0.25023 Eigenvalues --- 0.25117 0.25389 0.25839 0.26176 0.26275 Eigenvalues --- 0.26956 0.28031 0.29961 0.31920 0.34157 Eigenvalues --- 0.34680 0.35281 0.35524 0.35541 0.35560 Eigenvalues --- 0.35565 0.35571 0.35572 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35582 0.35584 0.35588 Eigenvalues --- 0.35590 0.35592 0.35598 0.35602 0.35602 Eigenvalues --- 0.35604 0.35607 0.35610 0.35610 0.35610 Eigenvalues --- 0.35628 0.35691 0.35717 0.35788 0.35807 Eigenvalues --- 0.35900 0.35941 0.36103 0.36156 0.36374 Eigenvalues --- 0.36453 0.36705 0.37027 0.37605 0.38262 Eigenvalues --- 0.38973 0.39207 0.40038 0.40169 0.40584 Eigenvalues --- 0.40666 0.40921 0.41173 0.41360 0.41716 Eigenvalues --- 0.41911 0.42329 0.42544 0.42684 0.42801 Eigenvalues --- 0.42819 0.42845 0.42872 0.42970 0.43254 Eigenvalues --- 0.43319 0.43633 0.43739 0.43888 0.43916 Eigenvalues --- 0.44213 0.44330 0.44555 0.44599 0.44622 Eigenvalues --- 0.44659 0.44718 0.44934 0.45105 0.45266 Eigenvalues --- 0.45718 0.45898 0.46118 0.46198 0.46298 Eigenvalues --- 0.46342 0.46422 0.46456 0.46537 0.46698 Eigenvalues --- 0.46880 0.46947 0.46976 0.47000 0.47039 Eigenvalues --- 0.47047 0.47172 0.47343 0.47376 0.47419 Eigenvalues --- 0.47462 0.47555 0.47668 0.48048 0.48451 Eigenvalues --- 0.49331 0.51208 0.54186 0.62196 1.30506 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 RFO step: Lambda=-2.43709434D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.56755 3.00000 -0.98451 -0.55647 0.10852 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00807912 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66688 -0.00000 0.00001 -0.00020 -0.00019 2.66669 R2 2.66674 0.00013 -0.00030 0.00066 0.00035 2.66710 R3 2.66985 0.00019 0.00043 0.00005 0.00048 2.67033 R4 2.66153 -0.00019 -0.00125 0.00081 -0.00044 2.66108 R5 2.66488 0.00013 0.00042 0.00072 0.00114 2.66602 R6 2.64092 -0.00014 -0.00049 0.00017 -0.00033 2.64060 R7 2.70307 -0.00013 -0.00072 0.00054 -0.00018 2.70289 R8 2.64006 0.00018 0.00099 -0.00062 0.00038 2.64043 R9 2.66662 0.00003 0.00116 -0.00116 -0.00000 2.66661 R10 2.66020 -0.00006 -0.00073 0.00056 -0.00017 2.66003 R11 2.70287 -0.00008 -0.00064 0.00040 -0.00024 2.70263 R12 2.66643 -0.00034 -0.00110 0.00004 -0.00107 2.66537 R13 2.65907 -0.00006 -0.00010 -0.00002 -0.00012 2.65895 R14 2.65554 -0.00016 -0.00010 -0.00006 -0.00016 2.65538 R15 2.62996 -0.00011 -0.00071 0.00045 -0.00026 2.62970 R16 2.66739 0.00000 -0.00035 0.00034 -0.00001 2.66738 R17 2.62653 -0.00005 -0.00011 0.00007 -0.00004 2.62649 R18 2.04503 0.00002 0.00002 0.00009 0.00011 2.04514 R19 2.64850 0.00002 -0.00015 0.00018 0.00002 2.64852 R20 2.04784 -0.00000 -0.00008 0.00007 -0.00001 2.04783 R21 2.62333 0.00001 0.00009 -0.00002 0.00007 2.62340 R22 2.04743 -0.00001 -0.00013 0.00011 -0.00002 2.04742 R23 2.63879 -0.00007 -0.00018 -0.00000 -0.00018 2.63860 R24 2.04804 0.00000 -0.00011 0.00012 0.00001 2.04805 R25 2.73381 0.00008 0.00001 0.00026 0.00028 2.73409 R26 2.66750 -0.00010 -0.00001 -0.00016 -0.00017 2.66733 R27 2.63850 0.00000 0.00005 -0.00008 -0.00004 2.63846 R28 2.62752 -0.00032 -0.00021 -0.00042 -0.00063 2.62689 R29 2.62685 0.00004 -0.00015 0.00025 0.00010 2.62695 R30 2.04373 -0.00006 -0.00011 -0.00015 -0.00026 2.04347 R31 2.64845 -0.00001 -0.00012 0.00001 -0.00011 2.64835 R32 2.04780 -0.00000 -0.00012 0.00013 0.00000 2.04780 R33 2.62392 0.00008 -0.00013 0.00037 0.00025 2.62416 R34 2.04747 0.00000 -0.00008 0.00009 0.00001 2.04748 R35 2.04801 0.00000 -0.00006 0.00007 0.00001 2.04801 R36 2.17614 -0.00023 -0.00056 0.00037 -0.00019 2.17595 R37 2.64840 -0.00004 -0.00065 0.00053 -0.00012 2.64829 R38 2.64834 0.00000 0.00003 0.00012 0.00015 2.64849 R39 2.62863 -0.00004 -0.00031 0.00024 -0.00007 2.62857 R40 2.66959 -0.00002 -0.00001 -0.00003 -0.00004 2.66955 R41 2.62718 -0.00001 -0.00013 0.00013 0.00001 2.62719 R42 2.04599 0.00001 0.00002 -0.00001 0.00002 2.04601 R43 2.64947 -0.00003 -0.00025 0.00019 -0.00006 2.64942 R44 2.04785 0.00000 -0.00009 0.00011 0.00002 2.04787 R45 2.62441 -0.00002 -0.00021 0.00018 -0.00003 2.62439 R46 2.04742 -0.00000 -0.00009 0.00010 0.00001 2.04742 R47 2.63894 -0.00002 -0.00005 0.00003 -0.00002 2.63892 R48 2.04812 -0.00000 -0.00008 0.00007 -0.00000 2.04812 R49 2.73597 -0.00002 -0.00039 0.00032 -0.00006 2.73591 R50 2.66926 0.00000 0.00027 -0.00023 0.00004 2.66931 R51 2.63896 -0.00000 -0.00008 0.00010 0.00002 2.63897 R52 2.62862 0.00002 0.00006 0.00006 0.00012 2.62873 R53 2.62718 -0.00001 -0.00013 0.00011 -0.00002 2.62716 R54 2.04612 -0.00003 -0.00014 0.00009 -0.00006 2.04606 R55 2.64947 -0.00001 -0.00024 0.00023 -0.00001 2.64946 R56 2.04787 -0.00000 -0.00012 0.00013 0.00000 2.04788 R57 2.62450 -0.00003 -0.00030 0.00023 -0.00007 2.62443 R58 2.04743 -0.00001 -0.00011 0.00010 -0.00000 2.04742 R59 2.04811 0.00000 -0.00005 0.00007 0.00002 2.04813 R60 2.17617 -0.00026 -0.00059 0.00038 -0.00022 2.17595 R61 2.65522 0.00000 -0.00013 0.00019 0.00007 2.65529 R62 2.65978 -0.00005 0.00004 -0.00040 -0.00037 2.65941 R63 2.62623 0.00011 -0.00024 0.00040 0.00015 2.62638 R64 2.66763 0.00004 -0.00017 0.00033 0.00016 2.66779 R65 2.62721 -0.00007 -0.00053 0.00032 -0.00021 2.62700 R66 2.04261 0.00003 -0.00048 0.00025 -0.00023 2.04238 R67 2.64823 -0.00004 0.00008 -0.00016 -0.00008 2.64815 R68 2.04784 -0.00001 -0.00012 0.00011 -0.00002 2.04783 R69 2.62428 -0.00008 -0.00058 0.00040 -0.00017 2.62411 R70 2.04740 0.00002 -0.00002 0.00008 0.00006 2.04746 R71 2.63830 0.00000 -0.00007 0.00011 0.00005 2.63835 R72 2.04804 0.00000 -0.00006 0.00008 0.00002 2.04806 R73 2.73441 -0.00015 -0.00123 0.00065 -0.00058 2.73382 R74 2.66641 0.00011 0.00002 0.00039 0.00041 2.66682 R75 2.63862 -0.00003 -0.00018 0.00012 -0.00006 2.63856 R76 2.62962 -0.00005 -0.00028 0.00022 -0.00006 2.62956 R77 2.62679 -0.00000 -0.00013 0.00007 -0.00005 2.62674 R78 2.04553 -0.00007 -0.00053 0.00035 -0.00018 2.04535 R79 2.64841 -0.00003 -0.00004 0.00001 -0.00004 2.64837 R80 2.04779 0.00000 -0.00006 0.00007 0.00001 2.04780 R81 2.62349 -0.00002 -0.00011 0.00008 -0.00003 2.62346 R82 2.04742 -0.00001 -0.00011 0.00011 -0.00001 2.04741 R83 2.04802 0.00001 -0.00006 0.00010 0.00004 2.04806 R84 2.65700 0.00014 -0.00062 0.00107 0.00045 2.65745 R85 2.65664 0.00006 -0.00073 0.00062 -0.00011 2.65653 R86 2.62874 -0.00003 -0.00050 0.00045 -0.00005 2.62869 R87 2.66745 -0.00003 0.00007 -0.00018 -0.00012 2.66733 R88 2.62633 -0.00001 -0.00007 0.00007 -0.00000 2.62633 R89 2.04280 0.00006 0.00006 0.00012 0.00018 2.04298 R90 2.64850 -0.00003 0.00005 -0.00011 -0.00006 2.64844 R91 2.04792 -0.00001 -0.00004 0.00004 -0.00000 2.04792 R92 2.62321 -0.00005 -0.00003 -0.00001 -0.00004 2.62317 R93 2.04757 -0.00001 -0.00010 0.00009 -0.00001 2.04755 R94 2.63892 -0.00004 0.00006 -0.00017 -0.00011 2.63882 R95 2.04812 0.00002 -0.00004 0.00010 0.00007 2.04819 R96 2.73202 -0.00001 0.00003 -0.00002 0.00002 2.73204 R97 2.66810 0.00001 0.00007 -0.00010 -0.00003 2.66807 R98 2.63872 0.00005 0.00007 0.00005 0.00011 2.63883 R99 2.62795 0.00001 0.00023 -0.00028 -0.00005 2.62790 R100 2.62617 0.00004 -0.00004 0.00016 0.00011 2.62629 R101 2.04283 -0.00011 -0.00032 0.00004 -0.00028 2.04255 R102 2.64866 -0.00009 -0.00048 0.00033 -0.00015 2.64851 R103 2.04794 -0.00000 -0.00004 0.00005 0.00001 2.04795 R104 2.62322 -0.00004 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-0.00004 -0.00052 -0.00134 -0.00186 3.11852 D256 -0.03778 0.00002 0.00133 0.00039 0.00172 -0.03606 D257 0.00331 0.00003 -0.00027 0.00163 0.00136 0.00467 D258 3.10971 0.00006 0.00217 0.00257 0.00475 3.11445 D259 -3.12437 -0.00002 -0.00185 0.00020 -0.00165 -3.12602 D260 -0.01797 0.00001 0.00059 0.00114 0.00174 -0.01623 D261 -3.11985 -0.00006 -0.00185 -0.00248 -0.00435 -3.12420 D262 0.01667 -0.00004 -0.00126 -0.00190 -0.00317 0.01350 D263 0.00351 -0.00000 0.00019 -0.00059 -0.00040 0.00311 D264 3.14003 0.00002 0.00079 -0.00001 0.00078 3.14080 D265 3.11829 0.00002 0.00187 0.00027 0.00214 3.12042 D266 -0.01719 0.00005 0.00261 0.00026 0.00287 -0.01433 D267 0.01996 -0.00002 -0.00117 -0.00085 -0.00203 0.01793 D268 -3.11552 0.00001 -0.00043 -0.00087 -0.00130 -3.11682 D269 -0.00811 0.00001 0.00101 0.00005 0.00106 -0.00705 D270 3.13677 0.00002 0.00096 -0.00021 0.00075 3.13752 D271 3.12743 -0.00002 0.00028 0.00006 0.00033 3.12777 D272 -0.01087 -0.00001 0.00023 -0.00020 0.00003 -0.01085 D273 -0.00588 -0.00001 -0.00025 0.00047 0.00022 -0.00566 D274 -3.14084 -0.00002 -0.00020 -0.00056 -0.00076 3.14159 D275 3.13241 -0.00001 -0.00020 0.00073 0.00053 3.13294 D276 -0.00255 -0.00002 -0.00015 -0.00030 -0.00045 -0.00300 D277 0.00810 0.00000 -0.00036 -0.00019 -0.00055 0.00755 D278 -3.12841 -0.00003 -0.00096 -0.00077 -0.00173 -3.13014 D279 -3.14015 0.00001 -0.00041 0.00084 0.00043 -3.13971 D280 0.00653 -0.00002 -0.00101 0.00026 -0.00075 0.00578 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.041174 0.001800 NO RMS Displacement 0.008078 0.001200 NO Predicted change in Energy=-1.183670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663202 -0.007732 -0.006446 2 6 0 -0.039898 1.198947 -0.208763 3 6 0 -1.447840 1.191556 -0.233789 4 6 0 -2.171287 0.017731 -0.007233 5 6 0 -1.469931 -1.166629 0.233011 6 6 0 -0.062786 -1.197913 0.213485 7 7 0 0.587673 -2.423761 0.465621 8 6 0 0.531378 -3.572622 -0.344787 9 6 0 -0.060738 -3.750395 -1.591496 10 6 0 0.051726 -5.000891 -2.187630 11 6 0 0.742548 -6.048023 -1.562658 12 6 0 1.333855 -5.862580 -0.320411 13 6 0 1.227693 -4.616786 0.301160 14 6 0 1.696537 -4.097632 1.567629 15 6 0 1.274654 -2.752971 1.646370 16 6 0 1.496791 -1.980183 2.780303 17 6 0 2.189900 -2.564933 3.833919 18 6 0 2.641327 -3.889809 3.763429 19 6 0 2.392867 -4.663496 2.637366 20 1 0 2.724776 -5.694197 2.592279 21 1 0 3.179471 -4.315843 4.601776 22 1 0 2.380337 -1.982458 4.727651 23 1 0 1.142454 -0.960701 2.846892 24 1 0 1.868419 -6.672220 0.162613 25 1 0 0.813693 -7.010195 -2.055628 26 1 0 -0.405004 -5.165337 -3.156488 27 1 0 -0.592157 -2.948703 -2.087615 28 6 0 -2.206171 -2.344158 0.574719 29 7 0 -2.807199 -3.280244 0.872006 30 7 0 -3.582308 0.027440 -0.019918 31 6 0 -4.409070 0.445631 1.031528 32 6 0 -4.059056 0.920269 2.291301 33 6 0 -5.091463 1.261232 3.157711 34 6 0 -6.435022 1.128208 2.779834 35 6 0 -6.774680 0.646345 1.522413 36 6 0 -5.756217 0.297941 0.632786 37 6 0 -5.744664 -0.230047 -0.715237 38 6 0 -4.390979 -0.386800 -1.087021 39 6 0 -4.018847 -0.865925 -2.338828 40 6 0 -5.035949 -1.201287 -3.225271 41 6 0 -6.385879 -1.058590 -2.874514 42 6 0 -6.747436 -0.572823 -1.624701 43 1 0 -7.792078 -0.459851 -1.358932 44 1 0 -7.153865 -1.329058 -3.589291 45 1 0 -4.776844 -1.579097 -4.207364 46 1 0 -2.978232 -0.974572 -2.617433 47 1 0 -7.814499 0.540323 1.235709 48 1 0 -7.215364 1.402846 3.479479 49 1 0 -4.849551 1.635751 4.145429 50 1 0 -3.023634 1.021270 2.591200 51 6 0 -2.161626 2.385216 -0.567654 52 7 0 -2.744576 3.334355 -0.859497 53 7 0 0.627775 2.423916 -0.418547 54 6 0 1.336015 2.794551 -1.574134 55 6 0 1.572260 2.067433 -2.734773 56 6 0 2.287035 2.688741 -3.752411 57 6 0 2.746769 4.005980 -3.620964 58 6 0 2.485418 4.734869 -2.468280 59 6 0 1.767253 4.131496 -1.434150 60 6 0 1.283376 4.603133 -0.154971 61 6 0 0.569456 3.539581 0.437248 62 6 0 -0.038792 3.670498 1.681909 63 6 0 0.075519 4.894308 2.331025 64 6 0 0.783165 5.960425 1.759433 65 6 0 1.390447 5.821384 0.518793 66 1 0 1.938170 6.645697 0.077086 67 1 0 0.854617 6.900901 2.292584 68 1 0 -0.393509 5.022606 3.299453 69 1 0 -0.584677 2.854272 2.137178 70 1 0 2.824224 5.760140 -2.375393 71 1 0 3.301766 4.461498 -4.432375 72 1 0 2.487794 2.141144 -4.665734 73 1 0 1.213020 1.054433 -2.848191 74 7 0 2.075867 -0.028524 -0.033580 75 6 0 2.865063 -0.662133 -1.009940 76 6 0 2.475595 -1.353331 -2.152552 77 6 0 3.473734 -1.863384 -2.974191 78 6 0 4.830444 -1.682451 -2.672885 79 6 0 5.213377 -0.975654 -1.541213 80 6 0 4.226746 -0.455957 -0.700729 81 6 0 4.272751 0.332917 0.509934 82 6 0 2.937290 0.583126 0.893799 83 6 0 2.635310 1.297038 2.048342 84 6 0 3.693607 1.780019 2.808739 85 6 0 5.024980 1.551623 2.435142 86 6 0 5.321176 0.825294 1.289890 87 1 0 6.350278 0.638845 1.005445 88 1 0 5.827447 1.941792 3.049815 89 1 0 3.480346 2.342282 3.710320 90 1 0 1.613576 1.470044 2.355614 91 1 0 6.262269 -0.823561 -1.314408 92 1 0 5.584383 -2.092980 -3.333986 93 1 0 3.192899 -2.409539 -3.867094 94 1 0 1.433224 -1.489922 -2.404707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531901 0.0437327 0.0332439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.1630743486 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.1449706762 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.67D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000895 -0.000310 0.000976 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160659372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 6228. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2417 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 6228. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 5965 5929. Error on total polarization charges = 0.09894 SCF Done: E(RB3LYP) = -2482.49741982 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008449 0.000037190 0.000021971 2 6 0.000012233 0.000028124 -0.000026608 3 6 0.000003852 0.000011064 -0.000014060 4 6 -0.000019659 0.000013898 0.000006755 5 6 -0.000002388 -0.000023270 0.000012410 6 6 0.000025972 -0.000001195 -0.000045106 7 7 -0.000035319 0.000022738 0.000008224 8 6 0.000005763 0.000006471 -0.000017768 9 6 -0.000009463 0.000022893 0.000009181 10 6 0.000009597 -0.000002751 -0.000002244 11 6 0.000005704 -0.000003073 0.000010232 12 6 -0.000006003 0.000004025 0.000002998 13 6 -0.000004386 -0.000007722 0.000010440 14 6 -0.000004806 -0.000009762 0.000006659 15 6 0.000014165 -0.000023699 -0.000000235 16 6 0.000016617 0.000000005 0.000029595 17 6 -0.000001582 -0.000013397 -0.000000433 18 6 0.000007086 -0.000006893 0.000004668 19 6 -0.000002002 -0.000005099 0.000005849 20 1 0.000001969 -0.000000827 0.000005752 21 1 -0.000002501 -0.000003240 0.000009308 22 1 -0.000001418 -0.000006002 0.000008947 23 1 -0.000001478 0.000023174 0.000010642 24 1 0.000005386 -0.000002514 0.000011065 25 1 -0.000002374 0.000006342 0.000008098 26 1 -0.000006392 0.000004411 0.000006852 27 1 -0.000000079 -0.000008420 -0.000009726 28 6 -0.000027157 -0.000017983 0.000001060 29 7 0.000005055 0.000003126 0.000002593 30 7 0.000029244 -0.000003810 -0.000006619 31 6 0.000004741 0.000000995 0.000001698 32 6 -0.000003652 0.000004553 0.000014531 33 6 0.000000742 -0.000004424 0.000001318 34 6 -0.000002619 -0.000004890 -0.000002180 35 6 -0.000000268 0.000005577 -0.000004865 36 6 -0.000002617 0.000016719 0.000005904 37 6 0.000003303 -0.000013379 -0.000006346 38 6 -0.000000692 0.000011510 0.000006709 39 6 0.000005931 0.000009201 0.000003713 40 6 0.000002095 0.000002288 -0.000002695 41 6 -0.000001282 0.000008175 0.000000947 42 6 -0.000002589 -0.000003699 0.000003158 43 1 -0.000002416 0.000003669 0.000001768 44 1 -0.000001497 0.000007354 -0.000001455 45 1 0.000002312 0.000007313 -0.000002665 46 1 -0.000001313 -0.000001541 0.000001582 47 1 -0.000001830 -0.000002075 -0.000003972 48 1 -0.000003069 -0.000005367 -0.000001414 49 1 0.000000013 -0.000005609 0.000001295 50 1 0.000000832 -0.000000261 -0.000005345 51 6 -0.000033190 -0.000009030 -0.000015919 52 7 0.000008132 -0.000001981 -0.000006504 53 7 0.000012065 -0.000043952 0.000034952 54 6 0.000003990 0.000014060 0.000005738 55 6 0.000007843 0.000000671 0.000021435 56 6 0.000004633 0.000003991 -0.000011877 57 6 0.000010119 0.000009427 -0.000013309 58 6 -0.000002316 -0.000001338 0.000002913 59 6 -0.000004183 0.000017566 -0.000024613 60 6 -0.000006557 0.000001954 -0.000010804 61 6 0.000002566 0.000010762 0.000019093 62 6 -0.000001128 -0.000009627 -0.000002407 63 6 0.000000498 0.000002903 0.000001616 64 6 0.000004480 0.000000562 -0.000010440 65 6 -0.000008327 -0.000008981 -0.000008490 66 1 0.000003841 0.000000720 -0.000008980 67 1 -0.000005484 -0.000005801 -0.000006218 68 1 -0.000006750 -0.000005848 -0.000006228 69 1 -0.000011385 0.000018600 0.000001515 70 1 0.000001155 0.000000531 -0.000001792 71 1 -0.000003393 0.000004758 -0.000009375 72 1 -0.000001242 0.000008425 -0.000006978 73 1 0.000000838 -0.000050058 -0.000010405 74 7 0.000030495 0.000003221 -0.000043491 75 6 0.000009769 0.000007127 0.000026303 76 6 -0.000000650 -0.000021963 -0.000024021 77 6 -0.000000666 -0.000003496 -0.000007444 78 6 0.000000642 0.000000181 0.000000636 79 6 -0.000008008 -0.000006256 0.000002900 80 6 -0.000004388 0.000009443 0.000001177 81 6 -0.000007616 -0.000007451 -0.000004250 82 6 -0.000019416 -0.000022163 0.000024889 83 6 0.000004543 0.000016937 -0.000006246 84 6 -0.000012953 -0.000001357 0.000009570 85 6 0.000008597 0.000000161 0.000002988 86 6 0.000008441 0.000004342 -0.000001862 87 1 0.000003821 -0.000001710 -0.000003858 88 1 0.000001963 -0.000007033 -0.000001551 89 1 -0.000002748 -0.000010178 -0.000003766 90 1 -0.000001393 -0.000010958 -0.000002687 91 1 0.000003587 -0.000000598 0.000003605 92 1 0.000002874 0.000006199 0.000002183 93 1 -0.000002592 0.000009720 0.000005648 94 1 -0.000010715 -0.000002395 0.000004173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050058 RMS 0.000011750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055451 RMS 0.000011414 Search for a local minimum. Step number 112 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 112 DE= -1.77D-05 DEPred=-1.18D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.4142D-01 1.1361D-01 Trust test= 1.49D+00 RLast= 3.79D-02 DXMaxT set to 1.14D-01 ITU= 1 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 1 ITU= 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 0 ITU= 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 1 ITU= 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00385 0.00428 0.00555 0.00718 0.00948 Eigenvalues --- 0.00967 0.01122 0.01196 0.01376 0.01384 Eigenvalues --- 0.01524 0.01582 0.01607 0.01725 0.01750 Eigenvalues --- 0.01765 0.01790 0.01799 0.01856 0.01874 Eigenvalues --- 0.01878 0.01904 0.01923 0.01931 0.01935 Eigenvalues --- 0.01945 0.01954 0.01975 0.01978 0.02000 Eigenvalues --- 0.02018 0.02055 0.02065 0.02081 0.02096 Eigenvalues --- 0.02102 0.02112 0.02114 0.02119 0.02123 Eigenvalues --- 0.02125 0.02129 0.02133 0.02141 0.02143 Eigenvalues --- 0.02150 0.02153 0.02155 0.02157 0.02157 Eigenvalues --- 0.02158 0.02159 0.02159 0.02160 0.02162 Eigenvalues --- 0.02163 0.02164 0.02168 0.02174 0.02178 Eigenvalues --- 0.02182 0.02187 0.02191 0.02193 0.02194 Eigenvalues --- 0.02196 0.02198 0.02199 0.02199 0.02205 Eigenvalues --- 0.02208 0.02210 0.02215 0.02220 0.02229 Eigenvalues --- 0.02247 0.02271 0.02298 0.02355 0.02392 Eigenvalues --- 0.02472 0.02536 0.02586 0.02777 0.03101 Eigenvalues --- 0.03334 0.03975 0.05183 0.05358 0.05809 Eigenvalues --- 0.06886 0.07367 0.08862 0.13587 0.13767 Eigenvalues --- 0.14661 0.14925 0.15392 0.15477 0.15778 Eigenvalues --- 0.15856 0.15885 0.15934 0.15950 0.15984 Eigenvalues --- 0.15989 0.15994 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16018 0.16023 0.16056 0.16073 0.16201 Eigenvalues --- 0.16983 0.18891 0.20325 0.20744 0.20991 Eigenvalues --- 0.21420 0.21832 0.21961 0.21983 0.21999 Eigenvalues --- 0.22005 0.22036 0.22184 0.22288 0.22386 Eigenvalues --- 0.22564 0.22576 0.22611 0.22631 0.22725 Eigenvalues --- 0.22803 0.22981 0.23184 0.23514 0.24006 Eigenvalues --- 0.24148 0.24407 0.24433 0.24489 0.24638 Eigenvalues --- 0.24756 0.24874 0.24964 0.24987 0.25034 Eigenvalues --- 0.25136 0.25465 0.25956 0.26261 0.26303 Eigenvalues --- 0.26659 0.27792 0.29916 0.31696 0.34354 Eigenvalues --- 0.34968 0.35306 0.35447 0.35530 0.35560 Eigenvalues --- 0.35566 0.35571 0.35572 0.35580 0.35581 Eigenvalues --- 0.35581 0.35582 0.35582 0.35584 0.35588 Eigenvalues --- 0.35590 0.35593 0.35597 0.35599 0.35602 Eigenvalues --- 0.35605 0.35607 0.35610 0.35610 0.35610 Eigenvalues --- 0.35624 0.35686 0.35693 0.35762 0.35779 Eigenvalues --- 0.35844 0.35945 0.36004 0.36125 0.36329 Eigenvalues --- 0.36445 0.36671 0.37062 0.37691 0.38534 Eigenvalues --- 0.38878 0.39223 0.39932 0.40077 0.40524 Eigenvalues --- 0.40661 0.40914 0.41247 0.41291 0.41703 Eigenvalues --- 0.41868 0.42338 0.42566 0.42671 0.42772 Eigenvalues --- 0.42819 0.42845 0.42870 0.42977 0.43262 Eigenvalues --- 0.43392 0.43622 0.43734 0.43886 0.43921 Eigenvalues --- 0.44178 0.44249 0.44342 0.44583 0.44614 Eigenvalues --- 0.44644 0.44673 0.44949 0.45073 0.45242 Eigenvalues --- 0.45687 0.46004 0.46021 0.46121 0.46289 Eigenvalues --- 0.46342 0.46378 0.46437 0.46599 0.46709 Eigenvalues --- 0.46864 0.46970 0.46992 0.47029 0.47045 Eigenvalues --- 0.47053 0.47139 0.47284 0.47400 0.47418 Eigenvalues --- 0.47465 0.47538 0.47625 0.48146 0.48461 Eigenvalues --- 0.49655 0.51704 0.53348 0.61524 1.27910 Eigenvalues --- 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.53179461D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.62613 -1.57150 3.00000 -0.46706 -0.60874 RFO-DIIS coefs: 0.02118 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00319231 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66669 -0.00003 0.00008 -0.00015 -0.00007 2.66662 R2 2.66710 -0.00002 -0.00015 0.00021 0.00005 2.66715 R3 2.67033 -0.00000 -0.00038 0.00034 -0.00004 2.67029 R4 2.66108 -0.00003 0.00009 -0.00013 -0.00004 2.66104 R5 2.66602 -0.00004 -0.00027 0.00018 -0.00009 2.66593 R6 2.64060 0.00000 0.00016 -0.00014 0.00001 2.64061 R7 2.70289 -0.00003 0.00004 -0.00010 -0.00006 2.70283 R8 2.64043 0.00004 -0.00003 0.00010 0.00007 2.64050 R9 2.66661 0.00003 -0.00010 0.00021 0.00012 2.66673 R10 2.66003 -0.00001 0.00003 -0.00000 0.00003 2.66006 R11 2.70263 0.00000 0.00007 -0.00009 -0.00002 2.70261 R12 2.66537 -0.00001 0.00032 -0.00033 -0.00001 2.66536 R13 2.65895 -0.00002 0.00005 -0.00003 0.00003 2.65898 R14 2.65538 -0.00004 -0.00002 -0.00001 -0.00003 2.65535 R15 2.62970 -0.00001 0.00011 -0.00014 -0.00002 2.62968 R16 2.66738 -0.00001 0.00004 -0.00005 -0.00000 2.66738 R17 2.62649 -0.00000 -0.00000 0.00000 0.00000 2.62649 R18 2.04514 -0.00001 -0.00010 -0.00002 -0.00011 2.04503 R19 2.64852 -0.00000 -0.00001 -0.00002 -0.00003 2.64849 R20 2.04783 -0.00000 -0.00001 0.00000 -0.00001 2.04782 R21 2.62340 0.00000 -0.00004 0.00004 -0.00000 2.62339 R22 2.04742 -0.00000 -0.00000 -0.00001 -0.00002 2.04740 R23 2.63860 0.00000 0.00005 -0.00006 -0.00000 2.63860 R24 2.04805 -0.00000 -0.00002 -0.00000 -0.00002 2.04804 R25 2.73409 -0.00000 -0.00009 0.00005 -0.00004 2.73405 R26 2.66733 0.00001 -0.00001 0.00002 0.00001 2.66734 R27 2.63846 -0.00001 0.00001 -0.00003 -0.00002 2.63845 R28 2.62689 -0.00003 0.00007 -0.00010 -0.00003 2.62686 R29 2.62695 0.00001 0.00001 -0.00000 0.00001 2.62695 R30 2.04347 0.00002 0.00003 0.00000 0.00003 2.04350 R31 2.64835 0.00001 -0.00002 0.00001 -0.00001 2.64834 R32 2.04780 -0.00001 0.00000 -0.00002 -0.00002 2.04778 R33 2.62416 -0.00000 -0.00003 0.00001 -0.00002 2.62414 R34 2.04748 -0.00000 -0.00002 0.00000 -0.00001 2.04747 R35 2.04801 -0.00000 -0.00002 0.00000 -0.00002 2.04800 R36 2.17595 -0.00000 -0.00002 0.00003 0.00001 2.17596 R37 2.64829 -0.00001 0.00006 -0.00012 -0.00007 2.64822 R38 2.64849 0.00000 -0.00001 -0.00001 -0.00003 2.64846 R39 2.62857 -0.00001 -0.00004 0.00003 -0.00001 2.62856 R40 2.66955 -0.00000 -0.00005 0.00006 0.00001 2.66956 R41 2.62719 -0.00001 -0.00001 -0.00000 -0.00001 2.62717 R42 2.04601 0.00000 -0.00001 0.00002 0.00001 2.04601 R43 2.64942 -0.00001 0.00002 -0.00004 -0.00002 2.64940 R44 2.04787 -0.00000 -0.00002 -0.00000 -0.00002 2.04785 R45 2.62439 -0.00001 0.00000 -0.00002 -0.00002 2.62437 R46 2.04742 -0.00000 -0.00001 -0.00000 -0.00001 2.04741 R47 2.63892 0.00000 -0.00000 0.00001 0.00000 2.63892 R48 2.04812 -0.00000 -0.00001 0.00000 -0.00001 2.04811 R49 2.73591 0.00000 0.00001 -0.00001 -0.00000 2.73591 R50 2.66931 0.00000 -0.00009 0.00010 0.00001 2.66932 R51 2.63897 -0.00000 -0.00002 0.00002 -0.00000 2.63897 R52 2.62873 -0.00000 -0.00010 0.00010 -0.00000 2.62873 R53 2.62716 -0.00001 0.00000 -0.00002 -0.00001 2.62714 R54 2.04606 0.00000 -0.00001 0.00001 -0.00000 2.04606 R55 2.64946 -0.00001 0.00001 -0.00003 -0.00003 2.64944 R56 2.04788 -0.00000 -0.00001 -0.00001 -0.00002 2.04786 R57 2.62443 -0.00001 0.00002 -0.00004 -0.00002 2.62441 R58 2.04742 -0.00000 -0.00001 -0.00001 -0.00002 2.04741 R59 2.04813 -0.00000 -0.00002 0.00001 -0.00001 2.04812 R60 2.17595 0.00000 -0.00001 0.00003 0.00001 2.17596 R61 2.65529 -0.00002 -0.00001 -0.00006 -0.00008 2.65521 R62 2.65941 0.00001 0.00013 -0.00007 0.00006 2.65947 R63 2.62638 0.00002 -0.00002 0.00001 -0.00001 2.62637 R64 2.66779 0.00001 -0.00005 0.00006 0.00001 2.66779 R65 2.62700 -0.00001 0.00009 -0.00011 -0.00002 2.62698 R66 2.04238 0.00005 0.00000 0.00007 0.00007 2.04245 R67 2.64815 0.00001 -0.00005 0.00006 0.00001 2.64815 R68 2.04783 -0.00001 0.00001 -0.00003 -0.00002 2.04780 R69 2.62411 -0.00001 0.00007 -0.00010 -0.00002 2.62409 R70 2.04746 -0.00000 -0.00003 0.00002 -0.00001 2.04745 R71 2.63835 -0.00001 -0.00002 0.00001 -0.00001 2.63834 R72 2.04806 -0.00000 -0.00003 0.00001 -0.00002 2.04805 R73 2.73382 -0.00001 0.00014 -0.00017 -0.00003 2.73379 R74 2.66682 -0.00000 -0.00009 0.00010 0.00001 2.66684 R75 2.63856 0.00000 0.00002 -0.00003 -0.00001 2.63855 R76 2.62956 -0.00000 0.00004 -0.00004 -0.00000 2.62956 R77 2.62674 -0.00000 0.00003 -0.00004 -0.00001 2.62673 R78 2.04535 -0.00002 -0.00003 -0.00006 -0.00009 2.04525 R79 2.64837 -0.00001 -0.00001 -0.00004 -0.00005 2.64833 R80 2.04780 -0.00000 -0.00001 0.00000 -0.00001 2.04780 R81 2.62346 -0.00000 -0.00002 0.00000 -0.00002 2.62345 R82 2.04741 -0.00000 -0.00001 -0.00001 -0.00002 2.04740 R83 2.04806 -0.00000 -0.00002 0.00001 -0.00002 2.04805 R84 2.65745 0.00003 -0.00030 0.00043 0.00013 2.65758 R85 2.65653 -0.00001 -0.00014 0.00013 -0.00002 2.65651 R86 2.62869 -0.00001 -0.00008 0.00010 0.00002 2.62871 R87 2.66733 0.00002 0.00004 0.00005 0.00009 2.66741 R88 2.62633 0.00000 0.00002 -0.00002 0.00001 2.62634 R89 2.04298 -0.00001 -0.00005 -0.00003 -0.00008 2.04290 R90 2.64844 -0.00001 0.00007 -0.00013 -0.00006 2.64837 R91 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R92 2.62317 -0.00001 0.00005 -0.00009 -0.00005 2.62313 R93 2.04755 -0.00000 -0.00001 -0.00001 -0.00001 2.04754 R94 2.63882 0.00000 0.00006 -0.00005 0.00001 2.63883 R95 2.04819 -0.00000 -0.00004 0.00001 -0.00003 2.04817 R96 2.73204 -0.00001 0.00009 -0.00014 -0.00006 2.73198 R97 2.66807 -0.00001 -0.00003 -0.00001 -0.00004 2.66803 R98 2.63883 -0.00001 -0.00007 0.00006 -0.00001 2.63882 R99 2.62790 0.00001 -0.00002 0.00002 0.00000 2.62790 R100 2.62629 -0.00000 -0.00003 0.00002 -0.00001 2.62627 R101 2.04255 -0.00000 0.00007 -0.00011 -0.00004 2.04252 R102 2.64851 -0.00002 0.00005 -0.00011 -0.00006 2.64846 R103 2.04795 -0.00000 -0.00001 0.00000 -0.00001 2.04794 R104 2.62317 -0.00001 0.00003 -0.00006 -0.00003 2.62315 R105 2.04755 -0.00000 -0.00002 0.00000 -0.00001 2.04753 R106 2.04817 -0.00000 -0.00001 -0.00001 -0.00002 2.04815 A1 2.07961 0.00001 -0.00004 0.00004 0.00000 2.07961 A2 2.10357 0.00002 0.00024 -0.00023 0.00002 2.10359 A3 2.09997 -0.00004 -0.00019 0.00017 -0.00002 2.09995 A4 2.09003 -0.00000 0.00001 0.00003 0.00003 2.09007 A5 2.12703 -0.00003 0.00001 -0.00010 -0.00009 2.12693 A6 2.06587 0.00003 -0.00001 0.00004 0.00003 2.06590 A7 2.11667 0.00000 -0.00003 0.00004 0.00001 2.11669 A8 2.09292 -0.00001 0.00000 -0.00014 -0.00014 2.09279 A9 2.07205 0.00000 -0.00001 0.00011 0.00010 2.07216 A10 2.07150 -0.00000 -0.00003 0.00007 0.00005 2.07155 A11 2.10652 -0.00003 0.00022 -0.00028 -0.00006 2.10645 A12 2.10516 0.00004 -0.00018 0.00021 0.00002 2.10518 A13 2.11558 -0.00002 -0.00001 -0.00008 -0.00009 2.11549 A14 2.07211 0.00004 0.00020 -0.00007 0.00013 2.07224 A15 2.09397 -0.00002 -0.00011 0.00006 -0.00006 2.09391 A16 2.09166 0.00001 0.00010 -0.00005 0.00005 2.09171 A17 2.12181 -0.00005 -0.00033 0.00010 -0.00023 2.12157 A18 2.06900 0.00004 0.00027 -0.00006 0.00021 2.06921 A19 2.19966 -0.00003 -0.00045 0.00043 -0.00003 2.19962 A20 2.18867 0.00004 0.00012 -0.00004 0.00006 2.18873 A21 1.88835 -0.00000 -0.00010 -0.00002 -0.00012 1.88823 A22 2.26183 -0.00002 -0.00002 -0.00000 -0.00003 2.26179 A23 1.89726 0.00002 0.00007 0.00002 0.00009 1.89735 A24 2.12396 0.00000 -0.00006 0.00000 -0.00006 2.12390 A25 2.05417 0.00000 0.00003 0.00001 0.00005 2.05422 A26 2.12351 -0.00000 -0.00003 0.00003 -0.00001 2.12350 A27 2.10551 0.00000 0.00001 -0.00004 -0.00004 2.10547 A28 2.11862 0.00000 -0.00002 0.00001 0.00000 2.11862 A29 2.07819 0.00000 0.00006 -0.00005 0.00001 2.07820 A30 2.08638 -0.00000 -0.00004 0.00003 -0.00001 2.08637 A31 2.10501 -0.00000 0.00003 -0.00005 -0.00002 2.10499 A32 2.08630 -0.00000 -0.00002 0.00003 0.00001 2.08631 A33 2.09187 0.00000 -0.00002 0.00003 0.00001 2.09188 A34 2.07732 -0.00000 0.00001 -0.00000 0.00000 2.07733 A35 2.10495 -0.00000 -0.00008 0.00003 -0.00005 2.10490 A36 2.10091 0.00001 0.00007 -0.00002 0.00004 2.10096 A37 2.08726 -0.00000 0.00001 0.00002 0.00003 2.08729 A38 1.87025 -0.00002 -0.00009 0.00004 -0.00005 1.87020 A39 2.32565 0.00002 0.00009 -0.00007 0.00002 2.32566 A40 1.86901 -0.00000 0.00007 -0.00008 -0.00001 1.86900 A41 2.32795 0.00001 -0.00010 0.00015 0.00004 2.32799 A42 2.08566 -0.00001 0.00005 -0.00007 -0.00002 2.08564 A43 1.89911 0.00001 0.00002 0.00006 0.00008 1.89919 A44 2.25664 -0.00003 0.00009 -0.00021 -0.00012 2.25652 A45 2.12627 0.00002 -0.00006 0.00013 0.00007 2.12634 A46 2.05341 -0.00002 -0.00002 -0.00004 -0.00006 2.05335 A47 2.11997 0.00000 0.00033 -0.00033 0.00000 2.11998 A48 2.10980 0.00002 -0.00032 0.00037 0.00006 2.10986 A49 2.11782 0.00001 0.00006 -0.00005 0.00001 2.11783 A50 2.07901 -0.00000 -0.00003 0.00003 0.00001 2.07901 A51 2.08635 -0.00000 -0.00003 0.00002 -0.00001 2.08634 A52 2.10582 0.00001 -0.00004 0.00008 0.00004 2.10586 A53 2.08610 -0.00000 -0.00002 0.00001 -0.00001 2.08609 A54 2.09120 -0.00000 0.00006 -0.00008 -0.00002 2.09118 A55 2.07684 -0.00001 0.00001 -0.00003 -0.00002 2.07682 A56 2.10169 0.00000 -0.00004 0.00007 0.00003 2.10172 A57 2.10460 0.00001 0.00003 -0.00003 -0.00000 2.10460 A58 2.19595 0.00000 -0.00011 0.00016 0.00004 2.19599 A59 2.19170 -0.00000 0.00022 -0.00027 -0.00006 2.19164 A60 1.89553 -0.00000 -0.00008 0.00010 0.00002 1.89555 A61 2.25606 -0.00001 0.00003 -0.00003 -0.00001 2.25606 A62 1.89612 0.00000 0.00004 -0.00004 0.00000 1.89612 A63 2.13090 0.00000 -0.00007 0.00007 0.00000 2.13090 A64 2.05019 -0.00000 0.00006 -0.00007 -0.00001 2.05019 A65 2.12156 0.00001 -0.00004 0.00012 0.00007 2.12164 A66 2.11143 -0.00000 -0.00002 -0.00005 -0.00007 2.11136 A67 2.11812 0.00000 -0.00002 0.00003 0.00002 2.11814 A68 2.07945 -0.00000 -0.00003 0.00001 -0.00001 2.07944 A69 2.08561 -0.00000 0.00004 -0.00005 -0.00000 2.08560 A70 2.10753 0.00000 -0.00002 0.00002 -0.00000 2.10753 A71 2.08531 -0.00000 0.00001 -0.00000 0.00001 2.08532 A72 2.09034 0.00000 0.00001 -0.00002 -0.00001 2.09033 A73 2.07716 -0.00000 -0.00002 0.00002 0.00000 2.07716 A74 2.10378 -0.00000 0.00003 -0.00004 -0.00001 2.10376 A75 2.10225 0.00000 -0.00001 0.00002 0.00001 2.10226 A76 2.08242 -0.00000 0.00006 -0.00007 -0.00001 2.08241 A77 1.86851 -0.00000 -0.00002 0.00001 -0.00001 1.86850 A78 2.33225 0.00000 -0.00004 0.00006 0.00001 2.33226 A79 1.86835 -0.00000 -0.00000 -0.00001 -0.00001 1.86834 A80 2.33251 0.00000 -0.00005 0.00007 0.00002 2.33253 A81 2.08231 -0.00000 0.00005 -0.00006 -0.00001 2.08231 A82 1.89627 -0.00000 0.00006 -0.00007 -0.00001 1.89626 A83 2.25572 0.00000 -0.00004 0.00006 0.00002 2.25574 A84 2.13110 -0.00000 -0.00001 -0.00000 -0.00002 2.13109 A85 2.05010 -0.00000 0.00003 -0.00002 0.00001 2.05011 A86 2.12143 0.00000 -0.00002 0.00007 0.00005 2.12148 A87 2.11165 -0.00000 -0.00001 -0.00004 -0.00006 2.11160 A88 2.11805 0.00000 -0.00001 0.00002 0.00001 2.11806 A89 2.07947 -0.00000 -0.00002 0.00001 -0.00001 2.07946 A90 2.08566 -0.00000 0.00003 -0.00003 0.00001 2.08567 A91 2.10762 0.00000 -0.00003 0.00002 -0.00001 2.10761 A92 2.08522 0.00000 0.00001 -0.00000 0.00001 2.08523 A93 2.09034 -0.00000 0.00002 -0.00002 -0.00000 2.09034 A94 2.07715 0.00000 -0.00002 0.00004 0.00001 2.07717 A95 2.10230 0.00000 -0.00003 0.00003 0.00000 2.10230 A96 2.10373 -0.00000 0.00005 -0.00007 -0.00002 2.10372 A97 2.20169 -0.00005 0.00063 -0.00106 -0.00043 2.20125 A98 2.18745 0.00006 -0.00045 0.00097 0.00052 2.18797 A99 1.88798 -0.00000 0.00005 -0.00012 -0.00008 1.88790 A100 2.25813 -0.00003 -0.00003 -0.00024 -0.00027 2.25785 A101 1.89887 -0.00000 -0.00004 0.00013 0.00009 1.89896 A102 2.12509 0.00003 0.00005 0.00014 0.00019 2.12528 A103 2.05432 -0.00003 -0.00006 -0.00004 -0.00010 2.05421 A104 2.11940 0.00001 0.00013 -0.00034 -0.00022 2.11919 A105 2.10946 0.00002 -0.00006 0.00038 0.00032 2.10978 A106 2.11780 0.00001 0.00001 -0.00006 -0.00005 2.11775 A107 2.07873 -0.00000 -0.00008 0.00016 0.00008 2.07882 A108 2.08664 -0.00001 0.00007 -0.00011 -0.00004 2.08661 A109 2.10542 0.00001 0.00001 0.00010 0.00011 2.10553 A110 2.08633 -0.00000 -0.00011 0.00008 -0.00004 2.08629 A111 2.09138 -0.00001 0.00010 -0.00017 -0.00007 2.09131 A112 2.07695 -0.00000 -0.00004 0.00001 -0.00002 2.07693 A113 2.10467 0.00000 0.00023 -0.00026 -0.00003 2.10464 A114 2.10152 0.00000 -0.00020 0.00025 0.00005 2.10157 A115 2.08628 -0.00001 0.00001 -0.00014 -0.00013 2.08615 A116 1.86947 0.00001 0.00005 -0.00008 -0.00003 1.86943 A117 2.32691 0.00001 -0.00005 0.00021 0.00016 2.32707 A118 1.86980 -0.00001 -0.00002 0.00001 -0.00001 1.86979 A119 2.32606 0.00000 0.00002 -0.00005 -0.00003 2.32603 A120 2.08731 0.00000 0.00002 0.00003 0.00004 2.08735 A121 1.89790 0.00001 -0.00002 0.00005 0.00003 1.89793 A122 2.26093 0.00001 -0.00001 0.00009 0.00008 2.26100 A123 2.12421 -0.00001 0.00002 -0.00013 -0.00011 2.12409 A124 2.05397 0.00001 -0.00004 0.00013 0.00008 2.05405 A125 2.12439 0.00000 0.00032 -0.00033 -0.00002 2.12438 A126 2.10482 -0.00001 -0.00025 0.00020 -0.00006 2.10476 A127 2.11861 0.00000 0.00003 -0.00002 0.00000 2.11862 A128 2.07828 -0.00000 -0.00001 -0.00001 -0.00001 2.07826 A129 2.08630 0.00000 -0.00002 0.00003 0.00001 2.08631 A130 2.10502 -0.00001 -0.00002 -0.00003 -0.00005 2.10497 A131 2.08626 0.00000 -0.00002 0.00005 0.00003 2.08629 A132 2.09191 0.00000 0.00004 -0.00002 0.00001 2.09193 A133 2.07724 0.00000 0.00000 0.00003 0.00003 2.07727 A134 2.10099 0.00000 -0.00002 0.00004 0.00001 2.10101 A135 2.10495 -0.00001 0.00002 -0.00007 -0.00005 2.10490 A136 2.19075 0.00003 0.00020 0.00013 0.00032 2.19108 A137 2.20623 -0.00001 -0.00036 0.00017 -0.00019 2.20604 A138 1.88617 -0.00001 0.00017 -0.00031 -0.00014 1.88603 A139 2.26146 0.00002 -0.00018 0.00027 0.00008 2.26154 A140 1.90021 -0.00000 -0.00000 0.00003 0.00002 1.90023 A141 2.12073 -0.00001 0.00019 -0.00028 -0.00009 2.12064 A142 2.05657 0.00000 -0.00016 0.00019 0.00003 2.05659 A143 2.12271 0.00001 0.00011 0.00004 0.00014 2.12285 A144 2.10390 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D253 -0.00296 0.00000 0.00070 -0.00060 0.00010 -0.00286 D254 3.12565 -0.00000 -0.00067 0.00051 -0.00016 3.12549 D255 3.11852 0.00001 0.00062 -0.00042 0.00020 3.11872 D256 -0.03606 0.00000 -0.00075 0.00068 -0.00007 -0.03612 D257 0.00467 -0.00000 -0.00037 0.00032 -0.00005 0.00462 D258 3.11445 -0.00000 -0.00187 0.00145 -0.00042 3.11403 D259 -3.12602 -0.00000 0.00078 -0.00061 0.00017 -3.12585 D260 -0.01623 -0.00000 -0.00073 0.00052 -0.00020 -0.01644 D261 -3.12420 0.00000 0.00171 -0.00138 0.00032 -3.12388 D262 0.01350 0.00000 0.00110 -0.00080 0.00029 0.01379 D263 0.00311 0.00000 0.00020 -0.00017 0.00003 0.00314 D264 3.14080 -0.00000 -0.00041 0.00042 0.00000 3.14081 D265 3.12042 0.00000 -0.00101 0.00079 -0.00023 3.12019 D266 -0.01433 0.00001 -0.00137 0.00151 0.00014 -0.01418 D267 0.01793 -0.00000 0.00083 -0.00061 0.00022 0.01815 D268 -3.11682 0.00000 0.00048 0.00011 0.00059 -3.11623 D269 -0.00705 0.00000 -0.00044 0.00037 -0.00007 -0.00712 D270 3.13752 0.00001 -0.00035 0.00056 0.00021 3.13773 D271 3.12777 -0.00000 -0.00009 -0.00035 -0.00044 3.12733 D272 -0.01085 0.00000 0.00000 -0.00016 -0.00016 -0.01101 D273 -0.00566 -0.00000 -0.00007 -0.00003 -0.00010 -0.00576 D274 3.14159 0.00000 0.00027 -0.00014 0.00014 -3.14146 D275 3.13294 -0.00000 -0.00016 -0.00022 -0.00038 3.13256 D276 -0.00300 -0.00000 0.00018 -0.00032 -0.00014 -0.00314 D277 0.00755 -0.00000 0.00019 -0.00007 0.00012 0.00767 D278 -3.13014 0.00000 0.00080 -0.00065 0.00014 -3.12999 D279 -3.13971 -0.00000 -0.00015 0.00003 -0.00012 -3.13984 D280 0.00578 -0.00000 0.00046 -0.00055 -0.00010 0.00569 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012760 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-6.247997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662994 -0.007348 -0.004998 2 6 0 -0.041076 1.198773 -0.207009 3 6 0 -1.449006 1.190424 -0.231146 4 6 0 -2.171507 0.015884 -0.005236 5 6 0 -1.469225 -1.168206 0.233852 6 6 0 -0.062037 -1.198250 0.214369 7 7 0 0.589727 -2.423686 0.465105 8 6 0 0.533343 -3.572187 -0.345833 9 6 0 -0.059250 -3.749446 -1.592376 10 6 0 0.053742 -4.999406 -2.189535 11 6 0 0.745597 -6.046538 -1.565749 12 6 0 1.337328 -5.861660 -0.323620 13 6 0 1.230623 -4.616419 0.298958 14 6 0 1.699904 -4.097844 1.565478 15 6 0 1.277499 -2.753398 1.645235 16 6 0 1.500496 -1.980906 2.779182 17 6 0 2.194719 -2.565878 3.831944 18 6 0 2.646380 -3.890622 3.760572 19 6 0 2.397287 -4.663928 2.634401 20 1 0 2.729633 -5.694445 2.588574 21 1 0 3.185441 -4.316799 4.598247 22 1 0 2.386036 -1.983624 4.725618 23 1 0 1.146500 -0.961314 2.846170 24 1 0 1.872666 -6.671329 0.158478 25 1 0 0.817302 -7.008220 -2.059574 26 1 0 -0.403182 -5.163351 -3.158382 27 1 0 -0.591567 -2.947839 -2.087535 28 6 0 -2.204377 -2.346634 0.574765 29 7 0 -2.804800 -3.283307 0.871445 30 7 0 -3.582596 0.024553 -0.017907 31 6 0 -4.409678 0.442494 1.033340 32 6 0 -4.060072 0.916558 2.293437 33 6 0 -5.092762 1.257095 3.159666 34 6 0 -6.436193 1.124220 2.781318 35 6 0 -6.775448 0.643022 1.523545 36 6 0 -5.756702 0.295034 0.634076 37 6 0 -5.744702 -0.232325 -0.714189 38 6 0 -4.390884 -0.388900 -1.085586 39 6 0 -4.018341 -0.867082 -2.337628 40 6 0 -5.035136 -1.201763 -3.224669 41 6 0 -6.385174 -1.059302 -2.874288 42 6 0 -6.747152 -0.574474 -1.624243 43 1 0 -7.791880 -0.461563 -1.358816 44 1 0 -7.152914 -1.329155 -3.589549 45 1 0 -4.775685 -1.578823 -4.206948 46 1 0 -2.977650 -0.975663 -2.615970 47 1 0 -7.815174 0.537049 1.236508 48 1 0 -7.216758 1.398434 3.480869 49 1 0 -4.851167 1.631120 4.147638 50 1 0 -3.024767 1.017516 2.593764 51 6 0 -2.163641 2.383821 -0.564000 52 7 0 -2.747573 3.332750 -0.854587 53 7 0 0.625679 2.423860 -0.418696 54 6 0 1.332408 2.793165 -1.575583 55 6 0 1.567507 2.064198 -2.735288 56 6 0 2.280796 2.684187 -3.754755 57 6 0 2.740014 4.001869 -3.625929 58 6 0 2.479923 4.732483 -2.474068 59 6 0 1.763394 4.130447 -1.438030 60 6 0 1.281125 4.603629 -0.158834 61 6 0 0.568114 3.540718 0.435643 62 6 0 -0.038507 3.673264 1.680924 63 6 0 0.076639 4.897862 2.328393 64 6 0 0.783499 5.963278 1.754583 65 6 0 1.389059 5.822704 0.513284 66 1 0 1.936122 6.646504 0.069828 67 1 0 0.855815 6.904347 2.286552 68 1 0 -0.390905 5.027240 3.297389 69 1 0 -0.583632 2.857614 2.138010 70 1 0 2.818511 5.758004 -2.383270 71 1 0 3.293925 4.456304 -4.438679 72 1 0 2.480943 2.135224 -4.667377 73 1 0 1.208950 1.050629 -2.846114 74 7 0 2.075660 -0.026933 -0.031777 75 6 0 2.866057 -0.660033 -1.007597 76 6 0 2.477975 -1.352657 -2.149832 77 6 0 3.477106 -1.861962 -2.970736 78 6 0 4.833438 -1.679019 -2.669101 79 6 0 5.215032 -0.970920 -1.537819 80 6 0 4.227416 -0.451901 -0.698061 81 6 0 4.272014 0.337778 0.512093 82 6 0 2.936113 0.586367 0.895399 83 6 0 2.632791 1.300155 2.049668 84 6 0 3.690169 1.784890 2.810214 85 6 0 5.021940 1.558266 2.437072 86 6 0 5.319488 0.831892 1.292217 87 1 0 6.348947 0.646738 1.008259 88 1 0 5.823679 1.949658 3.051905 89 1 0 3.475877 2.346918 3.711692 90 1 0 1.610711 1.471397 2.356707 91 1 0 6.263639 -0.817328 -1.310773 92 1 0 5.588134 -2.088923 -3.329715 93 1 0 3.197405 -2.408992 -3.863456 94 1 0 1.435976 -1.490811 -2.402481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531919 0.0437328 0.0332438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2855708377 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2674658946 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000061 -0.000094 -0.000304 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160966875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 5389 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 5970 5933. Error on total polarization charges = 0.09892 SCF Done: E(RB3LYP) = -2482.49741963 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026598 0.000010281 0.000022117 2 6 0.000025130 0.000025007 0.000006184 3 6 -0.000004750 -0.000014727 0.000017068 4 6 0.000021904 0.000009010 0.000009845 5 6 -0.000035788 -0.000002457 -0.000024762 6 6 -0.000014119 -0.000005074 0.000002918 7 7 0.000024292 -0.000030800 -0.000014921 8 6 -0.000000130 -0.000001497 0.000018354 9 6 -0.000004103 -0.000014340 -0.000008829 10 6 -0.000000853 0.000004981 0.000008297 11 6 0.000000967 0.000001431 0.000004811 12 6 -0.000000233 0.000000839 0.000005783 13 6 0.000008930 0.000000002 0.000004550 14 6 -0.000001465 0.000006925 -0.000003642 15 6 -0.000013761 0.000010729 -0.000006778 16 6 -0.000009867 -0.000004552 0.000021566 17 6 -0.000001036 -0.000008804 -0.000000282 18 6 0.000000899 -0.000002464 -0.000002337 19 6 -0.000000482 -0.000000478 0.000010936 20 1 0.000001808 -0.000007514 0.000006930 21 1 -0.000002474 -0.000004756 0.000003105 22 1 0.000001829 -0.000003375 -0.000000106 23 1 0.000009278 -0.000006814 -0.000006299 24 1 0.000000415 -0.000002238 0.000003832 25 1 0.000001358 -0.000000177 0.000007592 26 1 0.000003808 0.000003322 0.000005151 27 1 0.000010088 0.000027195 0.000019940 28 6 0.000014837 -0.000003889 0.000001477 29 7 -0.000009512 0.000007240 0.000005125 30 7 -0.000032558 0.000005426 -0.000003281 31 6 0.000011035 -0.000011376 -0.000009489 32 6 -0.000005641 0.000016921 0.000003016 33 6 -0.000000234 -0.000003911 -0.000001531 34 6 -0.000000813 -0.000001873 -0.000001271 35 6 -0.000000830 -0.000009247 -0.000002404 36 6 -0.000002028 0.000012499 0.000001339 37 6 -0.000000745 -0.000006906 -0.000003380 38 6 0.000006807 0.000007771 0.000011529 39 6 0.000000331 -0.000005838 0.000001119 40 6 -0.000000324 0.000003277 -0.000000988 41 6 0.000001104 0.000005363 0.000000183 42 6 0.000000547 0.000010114 0.000000980 43 1 0.000002051 0.000001372 -0.000001856 44 1 0.000002217 0.000003530 0.000001492 45 1 0.000001121 0.000004847 0.000003449 46 1 -0.000001826 0.000005594 -0.000001229 47 1 0.000001337 0.000001239 -0.000000088 48 1 0.000000312 -0.000001808 -0.000004723 49 1 -0.000001224 -0.000001883 -0.000004710 50 1 0.000000234 -0.000005048 -0.000000382 51 6 0.000018577 -0.000001289 -0.000015476 52 7 -0.000007872 -0.000013138 0.000001028 53 7 -0.000000141 0.000033712 -0.000036704 54 6 0.000003504 -0.000003614 0.000014781 55 6 -0.000014071 0.000004278 -0.000006117 56 6 0.000005441 0.000000712 -0.000009057 57 6 -0.000009461 0.000005594 -0.000000654 58 6 0.000001139 -0.000002563 -0.000010420 59 6 0.000003726 -0.000009727 -0.000001650 60 6 0.000003052 -0.000002010 0.000002898 61 6 -0.000002916 0.000003327 -0.000007796 62 6 -0.000012407 0.000005655 -0.000004056 63 6 -0.000002322 -0.000009718 -0.000008050 64 6 -0.000002421 0.000000529 -0.000003687 65 6 -0.000005548 0.000005081 -0.000001233 66 1 -0.000002550 0.000001628 -0.000003942 67 1 -0.000001454 0.000000551 -0.000005845 68 1 0.000002854 -0.000004174 -0.000004870 69 1 0.000003432 -0.000017023 -0.000009510 70 1 -0.000001214 0.000004931 -0.000004469 71 1 0.000000498 0.000007576 -0.000000451 72 1 0.000002321 0.000003774 0.000000276 73 1 0.000005725 -0.000010926 0.000007614 74 7 -0.000026996 -0.000002253 0.000023993 75 6 0.000003312 -0.000016284 0.000020906 76 6 -0.000034668 -0.000020258 -0.000020383 77 6 0.000004579 0.000004330 0.000004511 78 6 -0.000008524 0.000001553 0.000007364 79 6 0.000001735 0.000002134 -0.000009311 80 6 0.000021319 0.000003307 0.000023243 81 6 0.000006329 -0.000006048 -0.000012377 82 6 0.000000336 -0.000004627 -0.000019252 83 6 -0.000014681 0.000001487 -0.000001652 84 6 0.000006462 -0.000003904 -0.000008858 85 6 -0.000001499 -0.000004255 -0.000000621 86 6 -0.000006431 0.000006803 0.000007920 87 1 -0.000001137 -0.000007494 0.000001755 88 1 -0.000001816 -0.000001084 -0.000001732 89 1 0.000000570 -0.000001984 -0.000001055 90 1 0.000005601 0.000005123 -0.000013376 91 1 -0.000003317 0.000005001 -0.000002139 92 1 -0.000001810 0.000000306 0.000000940 93 1 0.000010097 0.000004224 0.000000707 94 1 0.000018208 0.000007690 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036704 RMS 0.000009894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051055 RMS 0.000007344 Search for a local minimum. Step number 113 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 112 113 DE= 1.89D-07 DEPred=-6.25D-07 R=-3.03D-01 Trust test=-3.03D-01 RLast= 7.79D-03 DXMaxT set to 5.68D-02 ITU= -1 1 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 0 ITU= 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 -1 ITU= 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 -1 ITU= 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 1 Eigenvalues --- 0.00397 0.00428 0.00594 0.00720 0.00931 Eigenvalues --- 0.01014 0.01126 0.01199 0.01331 0.01340 Eigenvalues --- 0.01521 0.01598 0.01608 0.01726 0.01750 Eigenvalues --- 0.01757 0.01794 0.01808 0.01847 0.01867 Eigenvalues --- 0.01894 0.01903 0.01916 0.01931 0.01942 Eigenvalues --- 0.01950 0.01966 0.01974 0.01997 0.02002 Eigenvalues --- 0.02019 0.02041 0.02073 0.02090 0.02098 Eigenvalues --- 0.02105 0.02111 0.02117 0.02118 0.02123 Eigenvalues --- 0.02126 0.02133 0.02134 0.02141 0.02144 Eigenvalues --- 0.02150 0.02153 0.02153 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02160 0.02160 0.02162 Eigenvalues --- 0.02163 0.02166 0.02172 0.02173 0.02180 Eigenvalues --- 0.02183 0.02187 0.02191 0.02193 0.02194 Eigenvalues --- 0.02196 0.02197 0.02199 0.02199 0.02204 Eigenvalues --- 0.02207 0.02211 0.02216 0.02219 0.02235 Eigenvalues --- 0.02250 0.02271 0.02308 0.02383 0.02452 Eigenvalues --- 0.02510 0.02563 0.02595 0.02767 0.03108 Eigenvalues --- 0.03379 0.03968 0.05173 0.05372 0.05690 Eigenvalues --- 0.07020 0.07504 0.08773 0.13499 0.13941 Eigenvalues --- 0.14898 0.14960 0.15376 0.15496 0.15754 Eigenvalues --- 0.15853 0.15885 0.15927 0.15952 0.15984 Eigenvalues --- 0.15990 0.15993 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16022 0.16026 0.16060 0.16066 0.16194 Eigenvalues --- 0.16847 0.18820 0.20231 0.20648 0.20934 Eigenvalues --- 0.21583 0.21722 0.21944 0.21987 0.22000 Eigenvalues --- 0.22005 0.22032 0.22142 0.22355 0.22366 Eigenvalues --- 0.22550 0.22582 0.22620 0.22635 0.22733 Eigenvalues --- 0.22919 0.23102 0.23192 0.23523 0.24027 Eigenvalues --- 0.24141 0.24278 0.24388 0.24491 0.24615 Eigenvalues --- 0.24778 0.24921 0.24963 0.24991 0.25098 Eigenvalues --- 0.25186 0.25488 0.25903 0.26250 0.26387 Eigenvalues --- 0.26719 0.28038 0.29432 0.31574 0.34673 Eigenvalues --- 0.34940 0.35180 0.35420 0.35517 0.35561 Eigenvalues --- 0.35566 0.35572 0.35572 0.35581 0.35581 Eigenvalues --- 0.35582 0.35582 0.35582 0.35584 0.35588 Eigenvalues --- 0.35590 0.35593 0.35595 0.35600 0.35602 Eigenvalues --- 0.35605 0.35607 0.35609 0.35610 0.35610 Eigenvalues --- 0.35618 0.35679 0.35698 0.35727 0.35800 Eigenvalues --- 0.35880 0.35949 0.36086 0.36114 0.36339 Eigenvalues --- 0.36419 0.36662 0.36943 0.37622 0.38536 Eigenvalues --- 0.38767 0.39184 0.39894 0.40107 0.40599 Eigenvalues --- 0.40668 0.40941 0.41215 0.41469 0.41696 Eigenvalues --- 0.41990 0.42361 0.42591 0.42692 0.42760 Eigenvalues --- 0.42828 0.42833 0.42861 0.42982 0.43261 Eigenvalues --- 0.43418 0.43638 0.43723 0.43873 0.43927 Eigenvalues --- 0.44117 0.44222 0.44545 0.44575 0.44613 Eigenvalues --- 0.44649 0.44673 0.44944 0.45039 0.45262 Eigenvalues --- 0.45624 0.45958 0.46045 0.46120 0.46285 Eigenvalues --- 0.46333 0.46375 0.46446 0.46603 0.46718 Eigenvalues --- 0.46830 0.46974 0.46989 0.47033 0.47052 Eigenvalues --- 0.47066 0.47149 0.47316 0.47408 0.47421 Eigenvalues --- 0.47465 0.47594 0.47608 0.48136 0.48509 Eigenvalues --- 0.49911 0.51803 0.52876 0.61359 1.26991 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.41000637D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.51820 0.25012 -1.69515 3.00000 -0.44727 RFO-DIIS coefs: -0.63390 0.00800 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050802 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 0.00003 0.00008 0.00001 0.00008 2.66671 R2 2.66715 0.00001 -0.00012 0.00010 -0.00002 2.66713 R3 2.67029 0.00002 -0.00022 0.00021 -0.00000 2.67028 R4 2.66104 -0.00000 0.00011 -0.00010 0.00001 2.66105 R5 2.66593 0.00001 -0.00014 0.00026 0.00012 2.66605 R6 2.64061 -0.00002 0.00009 -0.00015 -0.00006 2.64055 R7 2.70283 -0.00001 0.00008 -0.00007 0.00001 2.70284 R8 2.64050 0.00000 -0.00008 0.00007 -0.00002 2.64049 R9 2.66673 -0.00002 -0.00014 -0.00002 -0.00017 2.66656 R10 2.66006 -0.00002 0.00003 -0.00007 -0.00004 2.66003 R11 2.70261 -0.00000 0.00007 -0.00005 0.00002 2.70264 R12 2.66536 0.00000 0.00022 -0.00022 -0.00000 2.66535 R13 2.65898 -0.00001 0.00003 -0.00013 -0.00009 2.65889 R14 2.65535 0.00001 0.00000 -0.00006 -0.00005 2.65530 R15 2.62968 0.00000 0.00009 -0.00006 0.00003 2.62971 R16 2.66738 -0.00001 0.00003 -0.00000 0.00003 2.66741 R17 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R18 2.04503 0.00003 0.00000 0.00010 0.00011 2.04513 R19 2.64849 0.00001 0.00002 0.00001 0.00003 2.64852 R20 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R21 2.62339 0.00001 -0.00003 0.00005 0.00002 2.62341 R22 2.04740 0.00000 0.00001 -0.00000 0.00001 2.04741 R23 2.63860 0.00000 0.00004 -0.00003 0.00001 2.63861 R24 2.04804 0.00000 0.00000 0.00000 0.00001 2.04804 R25 2.73405 0.00001 -0.00003 0.00013 0.00010 2.73414 R26 2.66734 0.00000 -0.00001 0.00001 0.00000 2.66734 R27 2.63845 -0.00000 0.00001 -0.00002 -0.00000 2.63845 R28 2.62686 -0.00001 0.00007 -0.00006 0.00001 2.62687 R29 2.62695 0.00001 0.00000 0.00003 0.00003 2.62699 R30 2.04350 -0.00000 0.00000 0.00007 0.00007 2.04357 R31 2.64834 0.00000 0.00000 -0.00001 -0.00001 2.64834 R32 2.04778 0.00000 0.00002 -0.00001 0.00001 2.04779 R33 2.62414 0.00000 -0.00001 0.00005 0.00004 2.62419 R34 2.04747 0.00000 0.00000 0.00001 0.00001 2.04747 R35 2.04800 0.00000 0.00000 0.00001 0.00001 2.04800 R36 2.17596 -0.00001 0.00000 -0.00004 -0.00003 2.17593 R37 2.64822 0.00001 0.00008 -0.00004 0.00004 2.64826 R38 2.64846 0.00001 -0.00000 0.00003 0.00003 2.64849 R39 2.62856 0.00000 -0.00001 0.00001 -0.00000 2.62856 R40 2.66956 -0.00000 -0.00003 -0.00000 -0.00003 2.66952 R41 2.62717 0.00000 0.00001 0.00000 0.00001 2.62718 R42 2.04601 -0.00000 -0.00001 0.00001 0.00000 2.04601 R43 2.64940 0.00000 0.00003 -0.00001 0.00002 2.64942 R44 2.04785 0.00000 0.00000 0.00000 0.00001 2.04786 R45 2.62437 0.00000 0.00002 -0.00000 0.00002 2.62438 R46 2.04741 0.00000 0.00000 0.00000 0.00001 2.04742 R47 2.63892 -0.00000 -0.00000 0.00000 0.00000 2.63892 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.73591 0.00000 0.00002 0.00000 0.00002 2.73593 R50 2.66932 0.00000 -0.00006 0.00004 -0.00001 2.66930 R51 2.63897 0.00000 -0.00001 0.00001 0.00000 2.63897 R52 2.62873 0.00000 -0.00006 0.00006 0.00001 2.62873 R53 2.62714 0.00000 0.00001 -0.00000 0.00001 2.62716 R54 2.04606 0.00000 0.00000 0.00001 0.00001 2.04607 R55 2.64944 0.00000 0.00002 -0.00000 0.00002 2.64946 R56 2.04786 0.00000 0.00001 -0.00000 0.00001 2.04786 R57 2.62441 0.00000 0.00003 -0.00002 0.00001 2.62442 R58 2.04741 0.00000 0.00001 0.00000 0.00001 2.04741 R59 2.04812 0.00000 -0.00000 0.00001 0.00000 2.04812 R60 2.17596 -0.00001 0.00001 -0.00004 -0.00004 2.17593 R61 2.65521 0.00001 0.00002 0.00002 0.00004 2.65525 R62 2.65947 -0.00001 0.00006 -0.00011 -0.00005 2.65942 R63 2.62637 0.00001 0.00000 0.00002 0.00002 2.62639 R64 2.66779 -0.00001 -0.00003 0.00001 -0.00002 2.66777 R65 2.62698 -0.00000 0.00007 -0.00006 0.00001 2.62699 R66 2.04245 0.00002 -0.00002 0.00005 0.00004 2.04249 R67 2.64815 0.00001 -0.00003 0.00002 -0.00001 2.64815 R68 2.04780 0.00000 0.00002 -0.00001 0.00001 2.04781 R69 2.62409 0.00000 0.00007 -0.00006 0.00001 2.62410 R70 2.04745 0.00000 -0.00001 0.00002 0.00001 2.04746 R71 2.63834 -0.00000 -0.00001 -0.00001 -0.00002 2.63833 R72 2.04805 0.00000 -0.00000 0.00001 0.00001 2.04805 R73 2.73379 0.00000 0.00014 -0.00012 0.00002 2.73381 R74 2.66684 0.00000 -0.00007 0.00011 0.00005 2.66688 R75 2.63855 0.00000 0.00002 -0.00001 0.00001 2.63856 R76 2.62956 -0.00000 0.00003 -0.00002 0.00001 2.62957 R77 2.62673 -0.00000 0.00002 -0.00003 -0.00000 2.62673 R78 2.04525 0.00002 0.00005 0.00000 0.00005 2.04530 R79 2.64833 0.00001 0.00002 0.00000 0.00003 2.64836 R80 2.04780 0.00000 -0.00000 0.00001 0.00000 2.04780 R81 2.62345 0.00001 0.00000 0.00001 0.00001 2.62345 R82 2.04740 0.00000 0.00001 -0.00000 0.00001 2.04740 R83 2.04805 0.00000 -0.00000 0.00001 0.00001 2.04806 R84 2.65758 0.00001 -0.00023 0.00020 -0.00003 2.65755 R85 2.65651 0.00002 -0.00006 0.00009 0.00004 2.65655 R86 2.62871 -0.00002 -0.00004 -0.00002 -0.00006 2.62865 R87 2.66741 -0.00001 -0.00002 -0.00003 -0.00005 2.66736 R88 2.62634 -0.00000 0.00001 -0.00001 -0.00000 2.62634 R89 2.04290 0.00002 0.00001 0.00005 0.00006 2.04296 R90 2.64837 0.00001 0.00007 -0.00002 0.00005 2.64843 R91 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R92 2.62313 0.00001 0.00005 -0.00002 0.00003 2.62316 R93 2.04754 0.00000 0.00001 -0.00000 0.00000 2.04754 R94 2.63883 -0.00001 0.00003 -0.00004 -0.00001 2.63882 R95 2.04817 0.00001 -0.00001 0.00002 0.00001 2.04818 R96 2.73198 0.00001 0.00009 -0.00003 0.00006 2.73204 R97 2.66803 -0.00001 0.00000 -0.00005 -0.00004 2.66799 R98 2.63882 0.00000 -0.00003 0.00004 0.00000 2.63882 R99 2.62790 0.00002 -0.00002 0.00003 0.00001 2.62791 R100 2.62627 -0.00000 -0.00001 0.00002 0.00001 2.62628 R101 2.04252 0.00001 0.00007 -0.00004 0.00003 2.04255 R102 2.64846 0.00000 0.00008 -0.00004 0.00003 2.64849 R103 2.04794 0.00000 0.00000 0.00000 0.00000 2.04795 R104 2.62315 0.00000 0.00004 -0.00001 0.00002 2.62317 R105 2.04753 0.00000 -0.00000 0.00001 0.00001 2.04754 R106 2.04815 0.00000 0.00001 -0.00001 0.00000 2.04816 A1 2.07961 0.00001 -0.00004 0.00003 -0.00001 2.07960 A2 2.10359 0.00001 0.00018 -0.00010 0.00008 2.10367 A3 2.09995 -0.00002 -0.00013 0.00006 -0.00007 2.09989 A4 2.09007 -0.00001 0.00000 -0.00008 -0.00008 2.08999 A5 2.12693 -0.00001 -0.00001 0.00004 0.00002 2.12696 A6 2.06590 0.00002 0.00004 0.00002 0.00005 2.06596 A7 2.11669 0.00001 -0.00003 0.00014 0.00011 2.11679 A8 2.09279 0.00002 0.00010 -0.00003 0.00006 2.09285 A9 2.07216 -0.00003 -0.00007 -0.00007 -0.00014 2.07201 A10 2.07155 0.00000 -0.00004 -0.00006 -0.00011 2.07144 A11 2.10645 -0.00002 0.00019 -0.00021 -0.00002 2.10643 A12 2.10518 0.00001 -0.00014 0.00027 0.00013 2.10531 A13 2.11549 0.00001 0.00005 0.00003 0.00008 2.11557 A14 2.07224 -0.00001 0.00006 -0.00010 -0.00005 2.07219 A15 2.09391 -0.00000 -0.00003 0.00004 0.00000 2.09391 A16 2.09171 -0.00001 0.00004 -0.00006 -0.00001 2.09170 A17 2.12157 0.00004 -0.00013 0.00028 0.00014 2.12171 A18 2.06921 -0.00003 0.00011 -0.00024 -0.00013 2.06908 A19 2.19962 -0.00005 -0.00024 0.00030 0.00002 2.19964 A20 2.18873 0.00004 0.00008 -0.00018 -0.00014 2.18858 A21 1.88823 0.00001 0.00001 0.00013 0.00013 1.88836 A22 2.26179 -0.00001 0.00003 -0.00007 -0.00006 2.26173 A23 1.89735 -0.00000 -0.00001 -0.00004 -0.00005 1.89730 A24 2.12390 0.00001 -0.00001 0.00012 0.00011 2.12401 A25 2.05422 -0.00001 -0.00000 -0.00006 -0.00006 2.05416 A26 2.12350 0.00000 -0.00001 -0.00001 -0.00003 2.12347 A27 2.10547 0.00000 0.00003 0.00006 0.00009 2.10556 A28 2.11862 -0.00000 -0.00001 -0.00001 -0.00002 2.11860 A29 2.07820 -0.00000 0.00003 -0.00001 0.00002 2.07822 A30 2.08637 0.00000 -0.00002 0.00002 -0.00000 2.08637 A31 2.10499 0.00000 0.00003 0.00002 0.00005 2.10504 A32 2.08631 -0.00000 -0.00002 -0.00001 -0.00003 2.08629 A33 2.09188 -0.00000 -0.00002 -0.00001 -0.00002 2.09186 A34 2.07733 -0.00000 0.00000 0.00000 0.00001 2.07733 A35 2.10490 0.00000 -0.00003 0.00001 -0.00001 2.10488 A36 2.10096 -0.00000 0.00002 -0.00001 0.00001 2.10096 A37 2.08729 -0.00001 -0.00001 -0.00007 -0.00008 2.08721 A38 1.87020 0.00000 -0.00003 0.00001 -0.00002 1.87018 A39 2.32566 0.00000 0.00005 0.00006 0.00011 2.32577 A40 1.86900 0.00000 0.00006 -0.00004 0.00001 1.86901 A41 2.32799 -0.00001 -0.00009 0.00012 0.00003 2.32802 A42 2.08564 0.00000 0.00003 -0.00008 -0.00004 2.08560 A43 1.89919 -0.00001 -0.00004 -0.00003 -0.00007 1.89912 A44 2.25652 0.00001 0.00013 -0.00011 0.00000 2.25653 A45 2.12634 -0.00000 -0.00006 0.00013 0.00006 2.12640 A46 2.05335 0.00000 0.00002 -0.00005 -0.00003 2.05332 A47 2.11998 0.00000 0.00020 -0.00025 -0.00005 2.11993 A48 2.10986 -0.00000 -0.00022 0.00030 0.00008 2.10994 A49 2.11783 0.00000 0.00003 -0.00004 -0.00001 2.11781 A50 2.07901 -0.00000 -0.00001 0.00003 0.00001 2.07903 A51 2.08634 0.00000 -0.00002 0.00002 0.00000 2.08634 A52 2.10586 -0.00000 -0.00004 0.00006 0.00002 2.10588 A53 2.08609 0.00000 -0.00001 -0.00002 -0.00002 2.08606 A54 2.09118 0.00000 0.00004 -0.00004 0.00000 2.09118 A55 2.07682 -0.00000 0.00002 -0.00002 0.00001 2.07682 A56 2.10172 -0.00000 -0.00004 0.00001 -0.00003 2.10169 A57 2.10460 0.00000 0.00002 0.00000 0.00002 2.10462 A58 2.19599 0.00000 -0.00010 0.00005 -0.00006 2.19593 A59 2.19164 0.00000 0.00020 -0.00010 0.00008 2.19172 A60 1.89555 -0.00000 -0.00005 0.00004 -0.00002 1.89553 A61 2.25606 -0.00000 0.00002 -0.00006 -0.00004 2.25602 A62 1.89612 0.00000 0.00002 -0.00001 0.00001 1.89613 A63 2.13090 0.00000 -0.00004 0.00007 0.00003 2.13093 A64 2.05019 -0.00000 0.00004 -0.00005 -0.00002 2.05017 A65 2.12164 -0.00000 -0.00006 0.00003 -0.00003 2.12161 A66 2.11136 0.00000 0.00002 0.00002 0.00004 2.11141 A67 2.11814 -0.00000 -0.00002 0.00001 -0.00000 2.11814 A68 2.07944 0.00000 -0.00001 0.00001 0.00000 2.07944 A69 2.08560 0.00000 0.00003 -0.00003 0.00000 2.08560 A70 2.10753 0.00000 -0.00001 0.00002 0.00001 2.10754 A71 2.08532 -0.00000 0.00000 -0.00002 -0.00002 2.08531 A72 2.09033 0.00000 0.00001 -0.00000 0.00001 2.09034 A73 2.07716 -0.00000 -0.00001 -0.00000 -0.00002 2.07715 A74 2.10376 0.00000 0.00002 -0.00000 0.00002 2.10378 A75 2.10226 -0.00000 -0.00001 0.00001 -0.00000 2.10225 A76 2.08241 -0.00000 0.00004 -0.00004 0.00000 2.08242 A77 1.86850 0.00000 -0.00001 0.00001 -0.00000 1.86850 A78 2.33226 -0.00000 -0.00003 0.00003 -0.00000 2.33226 A79 1.86834 0.00000 0.00000 0.00001 0.00001 1.86835 A80 2.33253 -0.00000 -0.00003 0.00001 -0.00002 2.33251 A81 2.08231 0.00000 0.00003 -0.00003 0.00001 2.08231 A82 1.89626 -0.00000 0.00004 -0.00005 -0.00000 1.89626 A83 2.25574 0.00000 -0.00004 0.00003 -0.00002 2.25572 A84 2.13109 0.00000 0.00001 0.00002 0.00002 2.13111 A85 2.05011 -0.00000 0.00001 -0.00003 -0.00002 2.05009 A86 2.12148 -0.00000 -0.00003 0.00000 -0.00002 2.12146 A87 2.11160 0.00000 0.00002 0.00003 0.00004 2.11164 A88 2.11806 -0.00000 -0.00001 0.00001 -0.00000 2.11806 A89 2.07946 0.00000 -0.00001 0.00001 0.00001 2.07947 A90 2.08567 -0.00000 0.00002 -0.00002 -0.00001 2.08566 A91 2.10761 0.00000 -0.00001 0.00002 0.00001 2.10762 A92 2.08523 -0.00000 0.00000 -0.00001 -0.00001 2.08522 A93 2.09034 -0.00000 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3.13844 0.00000 0.00005 0.00004 0.00010 3.13853 D205 3.12332 0.00000 -0.00036 0.00027 -0.00008 3.12324 D206 -0.01869 0.00000 -0.00134 0.00124 -0.00010 -0.01880 D207 0.00270 0.00000 -0.00002 0.00017 0.00014 0.00284 D208 -3.13932 0.00000 -0.00100 0.00114 0.00012 -3.13919 D209 -0.00538 -0.00000 -0.00007 0.00007 -0.00001 -0.00539 D210 3.13690 -0.00000 -0.00023 0.00015 -0.00008 3.13683 D211 3.13663 -0.00000 0.00091 -0.00089 0.00001 3.13664 D212 -0.00427 -0.00000 0.00075 -0.00081 -0.00006 -0.00433 D213 0.00269 -0.00000 0.00019 -0.00029 -0.00011 0.00258 D214 -3.13965 -0.00000 -0.00005 0.00001 -0.00004 -3.13969 D215 -3.13960 -0.00000 0.00034 -0.00038 -0.00004 -3.13964 D216 0.00125 0.00000 0.00011 -0.00008 0.00003 0.00128 D217 0.00285 0.00000 -0.00019 0.00028 0.00009 0.00293 D218 -3.14103 0.00000 -0.00015 0.00019 0.00003 -3.14100 D219 -3.13800 0.00000 0.00004 -0.00002 0.00002 -3.13798 D220 0.00131 0.00000 0.00008 -0.00012 -0.00003 0.00128 D221 0.03630 -0.00000 0.00076 -0.00089 -0.00013 0.03617 D222 3.13539 -0.00000 0.00055 -0.00055 -0.00000 3.13539 D223 -3.09630 -0.00001 0.00055 -0.00086 -0.00031 -3.09661 D224 0.00279 -0.00001 0.00033 -0.00052 -0.00019 0.00260 D225 -3.13713 0.00000 -0.00028 0.00038 0.00010 -3.13703 D226 0.04011 -0.00000 0.00057 -0.00078 -0.00021 0.03990 D227 -0.00463 0.00001 -0.00007 0.00035 0.00029 -0.00434 D228 -3.11058 0.00000 0.00079 -0.00081 -0.00002 -3.11060 D229 3.11696 -0.00000 0.00024 -0.00025 -0.00001 3.11695 D230 -0.01867 0.00000 0.00103 -0.00075 0.00028 -0.01839 D231 0.02254 -0.00001 0.00048 -0.00063 -0.00014 0.02240 D232 -3.11309 -0.00000 0.00127 -0.00113 0.00015 -3.11294 D233 -3.12474 0.00000 -0.00038 0.00033 -0.00005 -3.12478 D234 0.00006 0.00000 -0.00047 0.00049 0.00002 0.00008 D235 -0.02157 0.00000 -0.00058 0.00065 0.00007 -0.02150 D236 3.10323 0.00001 -0.00066 0.00080 0.00013 3.10337 D237 -0.00810 0.00000 -0.00012 0.00025 0.00013 -0.00797 D238 3.13664 0.00000 0.00012 -0.00003 0.00009 3.13673 D239 3.12760 -0.00000 -0.00091 0.00074 -0.00016 3.12744 D240 -0.01084 -0.00000 -0.00066 0.00046 -0.00020 -0.01104 D241 -0.00748 0.00000 -0.00014 0.00011 -0.00003 -0.00752 D242 3.14144 -0.00000 0.00015 -0.00022 -0.00007 3.14137 D243 3.13095 0.00000 -0.00039 0.00039 0.00000 3.13095 D244 -0.00331 -0.00000 -0.00010 0.00006 -0.00004 -0.00335 D245 0.00870 -0.00000 0.00005 -0.00010 -0.00005 0.00866 D246 -3.12705 -0.00000 0.00036 -0.00024 0.00012 -3.12693 D247 -3.14025 0.00000 -0.00025 0.00024 -0.00001 -3.14026 D248 0.00719 0.00000 0.00007 0.00009 0.00016 0.00734 D249 0.00543 -0.00000 0.00030 -0.00027 0.00003 0.00546 D250 -3.11414 -0.00001 0.00041 -0.00047 -0.00006 -3.11420 D251 3.14120 -0.00000 -0.00001 -0.00012 -0.00013 3.14106 D252 0.02163 -0.00000 0.00010 -0.00032 -0.00022 0.02140 D253 -0.00286 0.00000 0.00042 -0.00027 0.00015 -0.00271 D254 3.12549 0.00000 -0.00032 0.00055 0.00024 3.12573 D255 3.11872 0.00000 0.00032 -0.00008 0.00024 3.11895 D256 -0.03612 0.00000 -0.00041 0.00074 0.00032 -0.03580 D257 0.00462 -0.00001 -0.00022 -0.00005 -0.00027 0.00435 D258 3.11403 -0.00000 -0.00099 0.00100 0.00001 3.11404 D259 -3.12585 -0.00001 0.00039 -0.00074 -0.00035 -3.12619 D260 -0.01644 -0.00000 -0.00038 0.00032 -0.00006 -0.01650 D261 -3.12388 0.00000 0.00093 -0.00091 0.00002 -3.12386 D262 0.01379 -0.00000 0.00054 -0.00077 -0.00023 0.01357 D263 0.00314 0.00000 0.00012 -0.00001 0.00011 0.00325 D264 3.14081 -0.00000 -0.00026 0.00013 -0.00013 3.14068 D265 3.12019 0.00000 -0.00051 0.00080 0.00029 3.12048 D266 -0.01418 0.00000 -0.00094 0.00131 0.00036 -0.01382 D267 0.01815 -0.00000 0.00044 -0.00050 -0.00006 0.01809 D268 -3.11623 -0.00000 0.00001 0.00001 0.00002 -3.11621 D269 -0.00712 0.00000 -0.00026 0.00039 0.00013 -0.00699 D270 3.13773 -0.00000 -0.00034 0.00035 0.00001 3.13774 D271 3.12733 0.00000 0.00017 -0.00012 0.00005 3.12738 D272 -0.01101 -0.00000 0.00009 -0.00016 -0.00007 -0.01107 D273 -0.00576 -0.00000 0.00001 -0.00010 -0.00008 -0.00584 D274 -3.14146 -0.00000 0.00011 -0.00017 -0.00006 -3.14152 D275 3.13256 0.00000 0.00009 -0.00005 0.00004 3.13260 D276 -0.00314 0.00000 0.00019 -0.00013 0.00006 -0.00308 D277 0.00767 -0.00000 0.00006 -0.00010 -0.00004 0.00763 D278 -3.12999 0.00000 0.00044 -0.00024 0.00020 -3.12979 D279 -3.13984 0.00000 -0.00004 -0.00003 -0.00006 -3.13990 D280 0.00569 0.00000 0.00035 -0.00017 0.00018 0.00587 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003574 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-8.628335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663089 -0.007394 -0.005108 2 6 0 -0.040799 1.198899 -0.207026 3 6 0 -1.448729 1.190641 -0.231396 4 6 0 -2.171463 0.016307 -0.005341 5 6 0 -1.469309 -1.167796 0.234001 6 6 0 -0.062150 -1.198159 0.214249 7 7 0 0.589218 -2.423811 0.464951 8 6 0 0.532516 -3.572231 -0.345999 9 6 0 -0.059904 -3.749125 -1.592697 10 6 0 0.052762 -4.999091 -2.189907 11 6 0 0.744079 -6.046519 -1.565987 12 6 0 1.335663 -5.861954 -0.323731 13 6 0 1.229326 -4.616716 0.298927 14 6 0 1.698805 -4.098174 1.565446 15 6 0 1.276847 -2.753582 1.645117 16 6 0 1.499978 -1.981052 2.779015 17 6 0 2.193951 -2.566177 3.831880 18 6 0 2.645333 -3.891015 3.760549 19 6 0 2.396071 -4.664341 2.634401 20 1 0 2.728117 -5.694963 2.588640 21 1 0 3.184200 -4.317296 4.598300 22 1 0 2.385222 -1.983994 4.725615 23 1 0 1.145923 -0.961439 2.845979 24 1 0 1.870560 -6.671888 0.158418 25 1 0 0.815520 -7.008205 -2.059852 26 1 0 -0.404012 -5.162837 -3.158860 27 1 0 -0.591811 -2.947189 -2.087887 28 6 0 -2.204676 -2.346152 0.574751 29 7 0 -2.805107 -3.282812 0.871387 30 7 0 -3.582462 0.025295 -0.018074 31 6 0 -4.409444 0.442896 1.033416 32 6 0 -4.059651 0.916615 2.293589 33 6 0 -5.092232 1.256737 3.160117 34 6 0 -6.435719 1.123825 2.781953 35 6 0 -6.775143 0.643078 1.524042 36 6 0 -5.756498 0.295586 0.634262 37 6 0 -5.744656 -0.231339 -0.714187 38 6 0 -4.390893 -0.387726 -1.085834 39 6 0 -4.018482 -0.865381 -2.338120 40 6 0 -5.035394 -1.199660 -3.225188 41 6 0 -6.385397 -1.057294 -2.874592 42 6 0 -6.747228 -0.573005 -1.624288 43 1 0 -7.791921 -0.460177 -1.358677 44 1 0 -7.153224 -1.326799 -3.589897 45 1 0 -4.776074 -1.576261 -4.207682 46 1 0 -2.977808 -0.973762 -2.616624 47 1 0 -7.814903 0.537132 1.237111 48 1 0 -7.216190 1.397676 3.481757 49 1 0 -4.850513 1.630409 4.148197 50 1 0 -3.024292 1.017463 2.593771 51 6 0 -2.163317 2.384124 -0.564061 52 7 0 -2.747217 3.332979 -0.854876 53 7 0 0.626163 2.424005 -0.418362 54 6 0 1.332791 2.793174 -1.575378 55 6 0 1.567936 2.064100 -2.735021 56 6 0 2.281284 2.683982 -3.754522 57 6 0 2.740664 4.001608 -3.625746 58 6 0 2.480608 4.732296 -2.473918 59 6 0 1.763898 4.130418 -1.437924 60 6 0 1.281749 4.603747 -0.158724 61 6 0 0.568845 3.540849 0.435966 62 6 0 -0.037281 3.673335 1.681498 63 6 0 0.078094 4.897915 2.328956 64 6 0 0.784714 5.963363 1.754873 65 6 0 1.389901 5.822818 0.513383 66 1 0 1.936792 6.646655 0.069770 67 1 0 0.857192 6.904438 2.286818 68 1 0 -0.389120 5.027288 3.298116 69 1 0 -0.582209 2.857590 2.138715 70 1 0 2.819302 5.757789 -2.383152 71 1 0 3.294553 4.455987 -4.438549 72 1 0 2.481360 2.134974 -4.667137 73 1 0 1.209351 1.050509 -2.845745 74 7 0 2.075748 -0.027337 -0.031918 75 6 0 2.865942 -0.660769 -1.007664 76 6 0 2.477714 -1.353566 -2.149705 77 6 0 3.476739 -1.863177 -2.970549 78 6 0 4.833140 -1.680486 -2.668944 79 6 0 5.214862 -0.972283 -1.537749 80 6 0 4.227316 -0.452900 -0.698145 81 6 0 4.272114 0.336933 0.511938 82 6 0 2.936305 0.585714 0.895357 83 6 0 2.633194 1.299685 2.049574 84 6 0 3.690721 1.784337 2.809971 85 6 0 5.022441 1.557587 2.436658 86 6 0 5.319761 0.831078 1.291814 87 1 0 6.349137 0.645616 1.007742 88 1 0 5.824287 1.948974 3.051358 89 1 0 3.476560 2.346493 3.711402 90 1 0 1.611182 1.471114 2.356795 91 1 0 6.263477 -0.818729 -1.310684 92 1 0 5.587756 -2.090682 -3.329471 93 1 0 3.196820 -2.410270 -3.863163 94 1 0 1.435642 -1.491382 -2.402380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531908 0.0437334 0.0332444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2837984721 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2656935359 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000006 0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160922928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 2569 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 8.19D-15 for 5970 5933. Error on total polarization charges = 0.09893 SCF Done: E(RB3LYP) = -2482.49741991 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025480 0.000023078 0.000025837 2 6 0.000012920 0.000027721 -0.000024001 3 6 -0.000011822 0.000033396 -0.000022307 4 6 -0.000049083 0.000002638 0.000011982 5 6 0.000006288 -0.000027607 0.000024045 6 6 0.000017835 -0.000004149 -0.000012188 7 7 0.000013809 0.000036041 -0.000020542 8 6 -0.000004292 -0.000008202 0.000013183 9 6 0.000001989 -0.000004828 -0.000014134 10 6 0.000000794 0.000003145 -0.000001085 11 6 0.000000105 0.000001846 0.000008414 12 6 0.000003830 -0.000002110 -0.000000792 13 6 -0.000002748 0.000020039 0.000013053 14 6 -0.000003466 -0.000007984 0.000006287 15 6 -0.000011322 -0.000013274 0.000005601 16 6 0.000013863 -0.000003761 0.000011856 17 6 0.000004640 0.000001443 0.000010931 18 6 0.000005391 -0.000014507 0.000004121 19 6 0.000003487 -0.000001912 0.000002569 20 1 0.000000078 -0.000004189 0.000002802 21 1 -0.000003956 -0.000005113 0.000007098 22 1 -0.000001390 -0.000003514 0.000004531 23 1 -0.000013401 -0.000027687 -0.000009834 24 1 -0.000001643 -0.000000321 0.000007118 25 1 0.000001905 0.000002289 0.000005590 26 1 0.000002231 0.000003481 0.000004479 27 1 -0.000007243 -0.000003885 0.000004124 28 6 -0.000020063 0.000029493 -0.000003224 29 7 0.000018481 -0.000023696 -0.000002236 30 7 0.000041814 0.000003426 -0.000013457 31 6 -0.000004757 -0.000008899 -0.000000174 32 6 -0.000000651 0.000002885 -0.000000121 33 6 0.000000674 -0.000005892 -0.000000922 34 6 -0.000001817 0.000000765 0.000000723 35 6 -0.000005389 0.000002992 -0.000004020 36 6 0.000004951 -0.000011932 0.000001480 37 6 0.000006101 0.000016223 -0.000001011 38 6 -0.000007370 -0.000000950 0.000001413 39 6 0.000003450 -0.000003324 -0.000003079 40 6 0.000001494 0.000007577 -0.000001831 41 6 -0.000001073 0.000002327 -0.000001221 42 6 -0.000004288 0.000001469 0.000003141 43 1 0.000000721 0.000001834 0.000000821 44 1 0.000000469 0.000004812 -0.000000120 45 1 0.000001538 0.000004677 0.000000891 46 1 0.000001498 0.000000623 0.000000532 47 1 0.000000503 0.000000640 -0.000002717 48 1 -0.000000934 -0.000003129 -0.000002161 49 1 -0.000000115 -0.000001509 -0.000001469 50 1 0.000001484 -0.000000360 -0.000002683 51 6 -0.000018127 -0.000031071 0.000007374 52 7 0.000013663 0.000028216 -0.000001865 53 7 -0.000001729 -0.000040291 0.000026978 54 6 -0.000009354 0.000011362 0.000002815 55 6 -0.000000879 -0.000003852 -0.000012256 56 6 0.000006613 -0.000005890 -0.000011537 57 6 0.000000355 0.000013343 -0.000000614 58 6 0.000005641 0.000003745 0.000003784 59 6 0.000003509 0.000008239 -0.000011116 60 6 -0.000002021 -0.000021627 -0.000010112 61 6 -0.000003462 0.000010097 -0.000008919 62 6 0.000002552 -0.000006246 0.000002553 63 6 -0.000000776 -0.000001975 -0.000000083 64 6 -0.000002644 -0.000001274 -0.000009885 65 6 0.000002174 0.000000159 0.000000687 66 1 -0.000004033 -0.000003186 -0.000005828 67 1 -0.000000488 -0.000002210 -0.000005366 68 1 -0.000000443 -0.000004617 -0.000004368 69 1 -0.000001400 0.000002792 -0.000004698 70 1 -0.000001561 0.000002596 -0.000004905 71 1 -0.000003168 0.000003923 -0.000005882 72 1 0.000001061 0.000002218 -0.000003462 73 1 0.000001619 -0.000004931 0.000012765 74 7 0.000009982 0.000009515 -0.000011461 75 6 -0.000006189 -0.000005849 -0.000013772 76 6 -0.000005624 -0.000003393 0.000008879 77 6 -0.000003184 -0.000000546 -0.000000246 78 6 0.000005796 0.000000805 0.000000843 79 6 0.000007488 0.000009119 0.000006220 80 6 -0.000005389 0.000014594 0.000003584 81 6 -0.000010649 -0.000016427 -0.000000533 82 6 0.000001987 0.000013546 0.000022107 83 6 -0.000005435 -0.000004365 -0.000013023 84 6 -0.000002303 -0.000001184 0.000004651 85 6 0.000004652 -0.000007062 0.000001991 86 6 0.000001347 -0.000010748 -0.000008282 87 1 -0.000001958 0.000004562 -0.000001154 88 1 -0.000001357 -0.000002675 0.000000453 89 1 -0.000003719 -0.000004206 -0.000002098 90 1 -0.000003302 0.000000197 -0.000000703 91 1 -0.000001041 -0.000006039 0.000002924 92 1 0.000000289 0.000002214 0.000001749 93 1 -0.000001771 0.000002613 0.000002826 94 1 -0.000007722 0.000003680 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049083 RMS 0.000010393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079188 RMS 0.000007902 Search for a local minimum. Step number 114 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 112 113 114 DE= -2.81D-07 DEPred=-8.63D-08 R= 3.26D+00 Trust test= 3.26D+00 RLast= 3.23D-03 DXMaxT set to 5.68D-02 ITU= 0 -1 1 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 -1 ITU= 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 0 ITU= -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 -1 ITU= -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 1 Eigenvalues --- 0.00392 0.00437 0.00597 0.00718 0.00920 Eigenvalues --- 0.01108 0.01190 0.01243 0.01282 0.01443 Eigenvalues --- 0.01499 0.01561 0.01653 0.01723 0.01755 Eigenvalues --- 0.01778 0.01795 0.01814 0.01845 0.01871 Eigenvalues --- 0.01898 0.01904 0.01921 0.01937 0.01943 Eigenvalues --- 0.01953 0.01973 0.01984 0.01997 0.02009 Eigenvalues --- 0.02030 0.02051 0.02070 0.02096 0.02098 Eigenvalues --- 0.02107 0.02111 0.02117 0.02119 0.02124 Eigenvalues --- 0.02126 0.02134 0.02135 0.02140 0.02142 Eigenvalues --- 0.02150 0.02153 0.02154 0.02156 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02160 0.02162 Eigenvalues --- 0.02164 0.02167 0.02170 0.02178 0.02181 Eigenvalues --- 0.02184 0.02186 0.02192 0.02193 0.02193 Eigenvalues --- 0.02196 0.02197 0.02199 0.02202 0.02203 Eigenvalues --- 0.02205 0.02212 0.02218 0.02233 0.02244 Eigenvalues --- 0.02256 0.02282 0.02309 0.02400 0.02491 Eigenvalues --- 0.02530 0.02568 0.02595 0.02781 0.03109 Eigenvalues --- 0.03366 0.03894 0.05229 0.05437 0.05747 Eigenvalues --- 0.06990 0.07637 0.09911 0.13506 0.14000 Eigenvalues --- 0.14899 0.15208 0.15395 0.15456 0.15718 Eigenvalues --- 0.15869 0.15879 0.15921 0.15954 0.15985 Eigenvalues --- 0.15987 0.15993 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16022 0.16031 0.16062 0.16077 0.16178 Eigenvalues --- 0.16812 0.19507 0.20332 0.20697 0.20919 Eigenvalues --- 0.21592 0.21868 0.21950 0.21987 0.22001 Eigenvalues --- 0.22005 0.22022 0.22136 0.22322 0.22473 Eigenvalues --- 0.22557 0.22576 0.22620 0.22638 0.22798 Eigenvalues --- 0.22941 0.23094 0.23406 0.23756 0.23983 Eigenvalues --- 0.24109 0.24292 0.24483 0.24519 0.24603 Eigenvalues --- 0.24784 0.24921 0.24970 0.25024 0.25104 Eigenvalues --- 0.25187 0.25535 0.26064 0.26209 0.26560 Eigenvalues --- 0.26667 0.27968 0.28691 0.31590 0.34726 Eigenvalues --- 0.34999 0.35391 0.35454 0.35555 0.35564 Eigenvalues --- 0.35566 0.35572 0.35574 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35585 0.35589 Eigenvalues --- 0.35591 0.35593 0.35595 0.35600 0.35603 Eigenvalues --- 0.35604 0.35609 0.35610 0.35610 0.35614 Eigenvalues --- 0.35625 0.35698 0.35712 0.35735 0.35811 Eigenvalues --- 0.35881 0.35942 0.36067 0.36143 0.36371 Eigenvalues --- 0.36480 0.36657 0.36944 0.37566 0.38624 Eigenvalues --- 0.38754 0.39180 0.39747 0.40170 0.40565 Eigenvalues --- 0.40690 0.40967 0.41215 0.41432 0.41708 Eigenvalues --- 0.41958 0.42354 0.42600 0.42708 0.42787 Eigenvalues --- 0.42828 0.42836 0.42869 0.42988 0.43331 Eigenvalues --- 0.43421 0.43643 0.43730 0.43857 0.43944 Eigenvalues --- 0.44236 0.44269 0.44486 0.44613 0.44633 Eigenvalues --- 0.44651 0.44707 0.44830 0.45032 0.45368 Eigenvalues --- 0.45591 0.45963 0.46039 0.46129 0.46281 Eigenvalues --- 0.46333 0.46391 0.46452 0.46594 0.46731 Eigenvalues --- 0.46819 0.46972 0.46985 0.47042 0.47048 Eigenvalues --- 0.47075 0.47146 0.47300 0.47411 0.47423 Eigenvalues --- 0.47519 0.47602 0.47768 0.48122 0.48503 Eigenvalues --- 0.49771 0.50290 0.52904 0.61611 1.27536 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.39451344D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69523 0.30823 0.00283 -1.72688 2.76077 RFO-DIIS coefs: -0.42180 -0.61838 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034450 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00001 -0.00003 0.00002 -0.00001 2.66670 R2 2.66713 0.00002 0.00000 0.00004 0.00004 2.66717 R3 2.67028 0.00003 0.00002 -0.00001 0.00001 2.67029 R4 2.66105 -0.00002 -0.00002 -0.00000 -0.00002 2.66103 R5 2.66605 -0.00004 -0.00003 -0.00004 -0.00007 2.66597 R6 2.64055 0.00001 0.00000 0.00005 0.00005 2.64060 R7 2.70284 -0.00000 -0.00001 0.00000 -0.00001 2.70283 R8 2.64049 0.00001 0.00002 -0.00000 0.00001 2.64050 R9 2.66656 0.00004 0.00007 0.00006 0.00013 2.66669 R10 2.66003 -0.00000 0.00001 -0.00003 -0.00003 2.66000 R11 2.70264 -0.00000 -0.00002 -0.00002 -0.00003 2.70261 R12 2.66535 0.00002 -0.00002 -0.00001 -0.00004 2.66532 R13 2.65889 0.00002 0.00002 0.00001 0.00004 2.65893 R14 2.65530 0.00002 0.00001 -0.00000 0.00001 2.65531 R15 2.62971 -0.00001 -0.00003 -0.00000 -0.00002 2.62969 R16 2.66741 -0.00001 -0.00002 -0.00001 -0.00003 2.66738 R17 2.62649 -0.00000 -0.00000 0.00000 -0.00000 2.62649 R18 2.04513 -0.00001 -0.00003 -0.00000 -0.00003 2.04511 R19 2.64852 -0.00001 -0.00001 -0.00000 -0.00001 2.64850 R20 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 R21 2.62341 -0.00001 -0.00000 -0.00000 -0.00001 2.62341 R22 2.04741 -0.00000 -0.00000 -0.00000 -0.00001 2.04740 R23 2.63861 -0.00000 -0.00001 0.00001 -0.00000 2.63861 R24 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R25 2.73414 -0.00003 -0.00002 -0.00003 -0.00006 2.73409 R26 2.66734 0.00001 0.00000 0.00000 0.00000 2.66734 R27 2.63845 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R28 2.62687 -0.00001 -0.00000 -0.00003 -0.00003 2.62683 R29 2.62699 -0.00001 -0.00001 -0.00000 -0.00002 2.62697 R30 2.04357 -0.00003 -0.00002 -0.00002 -0.00004 2.04353 R31 2.64834 -0.00000 0.00000 0.00000 0.00000 2.64834 R32 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R33 2.62419 -0.00002 -0.00001 -0.00001 -0.00003 2.62416 R34 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04747 R35 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R36 2.17593 0.00003 0.00001 0.00002 0.00002 2.17595 R37 2.64826 -0.00000 -0.00003 -0.00000 -0.00003 2.64823 R38 2.64849 -0.00000 -0.00002 -0.00001 -0.00002 2.64847 R39 2.62856 0.00000 -0.00000 -0.00001 -0.00001 2.62855 R40 2.66952 0.00001 0.00001 0.00001 0.00003 2.66955 R41 2.62718 -0.00000 -0.00000 -0.00000 -0.00000 2.62717 R42 2.04601 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R43 2.64942 -0.00000 -0.00001 -0.00001 -0.00001 2.64940 R44 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R45 2.62438 -0.00000 -0.00001 -0.00001 -0.00001 2.62437 R46 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R47 2.63892 -0.00000 -0.00000 -0.00000 -0.00000 2.63892 R48 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.73593 -0.00000 -0.00001 -0.00002 -0.00003 2.73590 R50 2.66930 0.00000 0.00001 0.00000 0.00001 2.66931 R51 2.63897 0.00000 -0.00000 -0.00000 -0.00000 2.63897 R52 2.62873 -0.00000 0.00000 -0.00001 -0.00001 2.62873 R53 2.62716 -0.00000 -0.00000 -0.00000 -0.00001 2.62715 R54 2.04607 -0.00000 -0.00000 -0.00001 -0.00001 2.04606 R55 2.64946 -0.00000 -0.00001 -0.00001 -0.00001 2.64944 R56 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R57 2.62442 -0.00000 -0.00001 -0.00001 -0.00001 2.62441 R58 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R60 2.17593 0.00003 0.00001 0.00002 0.00002 2.17595 R61 2.65525 -0.00000 -0.00002 -0.00000 -0.00002 2.65523 R62 2.65942 -0.00000 0.00002 0.00000 0.00002 2.65944 R63 2.62639 0.00000 -0.00001 -0.00004 -0.00005 2.62634 R64 2.66777 0.00000 0.00000 -0.00001 -0.00001 2.66776 R65 2.62699 -0.00001 -0.00002 -0.00000 -0.00002 2.62697 R66 2.04249 0.00001 -0.00002 -0.00002 -0.00003 2.04245 R67 2.64815 0.00001 0.00001 0.00001 0.00002 2.64817 R68 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R69 2.62410 -0.00000 -0.00001 0.00000 -0.00001 2.62409 R70 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R71 2.63833 0.00000 0.00000 0.00001 0.00001 2.63834 R72 2.04805 0.00000 -0.00000 0.00000 0.00000 2.04805 R73 2.73381 -0.00001 -0.00002 -0.00001 -0.00004 2.73378 R74 2.66688 -0.00001 -0.00002 -0.00002 -0.00003 2.66685 R75 2.63856 -0.00000 -0.00001 -0.00000 -0.00001 2.63855 R76 2.62957 -0.00000 -0.00001 -0.00001 -0.00002 2.62955 R77 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R78 2.04530 -0.00000 -0.00002 0.00000 -0.00002 2.04529 R79 2.64836 -0.00000 -0.00001 -0.00000 -0.00001 2.64835 R80 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R81 2.62345 0.00000 -0.00000 0.00000 -0.00000 2.62345 R82 2.04740 -0.00000 -0.00000 -0.00000 -0.00001 2.04740 R83 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R84 2.65755 0.00002 0.00000 0.00004 0.00004 2.65759 R85 2.65655 0.00001 -0.00002 0.00002 0.00000 2.65655 R86 2.62865 0.00001 0.00002 0.00001 0.00003 2.62868 R87 2.66736 0.00001 0.00002 -0.00000 0.00001 2.66738 R88 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62633 R89 2.04296 -0.00001 -0.00001 -0.00002 -0.00003 2.04293 R90 2.64843 -0.00001 -0.00002 -0.00000 -0.00002 2.64841 R91 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R92 2.62316 -0.00001 -0.00001 -0.00001 -0.00002 2.62314 R93 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R94 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R95 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R96 2.73204 -0.00001 -0.00002 -0.00003 -0.00004 2.73200 R97 2.66799 0.00001 0.00002 -0.00000 0.00002 2.66801 R98 2.63882 0.00000 0.00000 -0.00001 -0.00000 2.63882 R99 2.62791 0.00001 0.00000 0.00000 0.00001 2.62791 R100 2.62628 -0.00000 0.00000 -0.00001 -0.00001 2.62627 R101 2.04255 -0.00000 -0.00001 0.00001 -0.00000 2.04255 R102 2.64849 -0.00001 -0.00001 -0.00001 -0.00002 2.64846 R103 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R104 2.62317 -0.00001 -0.00001 -0.00000 -0.00002 2.62315 R105 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R106 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 A1 2.07960 0.00001 0.00002 0.00003 0.00006 2.07965 A2 2.10367 -0.00002 -0.00004 -0.00002 -0.00007 2.10360 A3 2.09989 0.00001 0.00002 -0.00001 0.00001 2.09989 A4 2.08999 0.00001 0.00002 0.00000 0.00002 2.09001 A5 2.12696 -0.00002 0.00004 -0.00008 -0.00005 2.12691 A6 2.06596 0.00001 -0.00004 0.00008 0.00003 2.06599 A7 2.11679 -0.00001 -0.00003 -0.00006 -0.00009 2.11670 A8 2.09285 0.00000 -0.00003 0.00004 0.00000 2.09285 A9 2.07201 0.00001 0.00007 0.00001 0.00008 2.07209 A10 2.07144 0.00001 0.00004 0.00006 0.00010 2.07154 A11 2.10643 0.00000 -0.00001 0.00007 0.00006 2.10649 A12 2.10531 -0.00001 -0.00002 -0.00013 -0.00016 2.10516 A13 2.11557 -0.00001 -0.00002 -0.00001 -0.00003 2.11553 A14 2.07219 0.00000 0.00002 -0.00004 -0.00002 2.07217 A15 2.09391 0.00001 0.00001 0.00005 0.00004 2.09395 A16 2.09170 -0.00001 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-0.00828 D148 3.13235 0.00000 -0.00000 0.00006 0.00005 3.13240 D149 0.00365 -0.00000 0.00000 -0.00004 -0.00003 0.00362 D150 -3.13966 -0.00000 0.00003 -0.00003 -0.00000 -3.13966 D151 -3.13704 -0.00000 -0.00004 0.00001 -0.00003 -3.13707 D152 0.00283 -0.00000 -0.00001 0.00002 0.00001 0.00284 D153 0.00206 0.00000 0.00002 -0.00002 -0.00001 0.00205 D154 3.14124 0.00000 0.00001 0.00003 0.00003 3.14128 D155 -3.13781 -0.00000 -0.00001 -0.00003 -0.00004 -3.13785 D156 0.00138 -0.00000 -0.00002 0.00002 0.00000 0.00138 D157 -0.00320 0.00000 -0.00000 0.00002 0.00002 -0.00318 D158 3.13674 0.00000 -0.00002 0.00009 0.00007 3.13681 D159 3.14080 0.00000 0.00001 -0.00003 -0.00002 3.14079 D160 -0.00244 0.00000 -0.00001 0.00004 0.00003 -0.00241 D161 -0.02926 -0.00000 0.00004 -0.00017 -0.00012 -0.02938 D162 3.06225 -0.00000 -0.00002 -0.00015 -0.00016 3.06209 D163 -3.05732 -0.00000 0.00010 -0.00009 0.00000 -3.05731 D164 0.03419 -0.00000 0.00004 -0.00008 -0.00004 0.03416 D165 -3.06614 -0.00000 -0.00003 0.00013 0.00010 -3.06603 D166 0.09450 -0.00000 -0.00011 0.00010 -0.00001 0.09449 D167 -0.03704 -0.00000 -0.00007 0.00007 -0.00000 -0.03704 D168 3.12360 -0.00000 -0.00015 0.00004 -0.00011 3.12348 D169 3.11689 -0.00000 -0.00005 -0.00000 -0.00005 3.11684 D170 -0.02310 0.00000 -0.00002 0.00001 -0.00000 -0.02310 D171 0.03106 -0.00000 0.00002 -0.00002 -0.00000 0.03106 D172 -3.10892 0.00000 0.00005 -0.00001 0.00004 -3.10888 D173 -3.12955 0.00000 0.00008 0.00003 0.00011 -3.12944 D174 -0.01824 0.00000 0.00000 0.00006 0.00006 -0.01818 D175 -0.03349 0.00000 0.00003 0.00004 0.00007 -0.03342 D176 3.07782 0.00000 -0.00005 0.00007 0.00002 3.07784 D177 -0.00815 -0.00000 -0.00004 -0.00001 -0.00006 -0.00820 D178 3.13701 -0.00000 -0.00004 0.00001 -0.00003 3.13698 D179 3.13184 -0.00000 -0.00008 -0.00003 -0.00010 3.13174 D180 -0.00618 -0.00000 -0.00008 -0.00000 -0.00008 -0.00626 D181 -0.01247 0.00000 0.00002 0.00002 0.00005 -0.01243 D182 3.14083 -0.00000 -0.00003 -0.00001 -0.00004 3.14078 D183 3.12554 0.00000 0.00002 0.00000 0.00002 3.12556 D184 -0.00435 -0.00000 -0.00003 -0.00003 -0.00007 -0.00442 D185 0.01030 0.00000 0.00002 0.00000 0.00002 0.01033 D186 -3.12032 -0.00000 -0.00000 -0.00004 -0.00004 -3.12036 D187 3.14016 0.00000 0.00008 0.00004 0.00011 3.14027 D188 0.00954 0.00000 0.00005 -0.00001 0.00005 0.00958 D189 0.01198 -0.00000 -0.00005 -0.00003 -0.00008 0.01190 D190 -3.08983 -0.00000 0.00006 -0.00007 -0.00001 -3.08984 D191 -3.14057 -0.00000 -0.00002 0.00001 -0.00001 -3.14058 D192 0.04081 0.00000 0.00008 -0.00003 0.00005 0.04087 D193 -0.00446 -0.00000 -0.00005 -0.00002 -0.00006 -0.00452 D194 -3.13927 -0.00000 0.00009 -0.00002 0.00007 -3.13920 D195 3.10091 -0.00000 -0.00014 0.00002 -0.00012 3.10079 D196 -0.03390 -0.00000 -0.00000 0.00001 0.00000 -0.03389 D197 0.02548 0.00000 0.00007 -0.00003 0.00004 0.02552 D198 -3.13338 0.00000 0.00015 -0.00001 0.00014 -3.13324 D199 -3.12180 0.00000 -0.00004 -0.00002 -0.00007 -3.12186 D200 0.00253 0.00000 0.00003 0.00000 0.00003 0.00257 D201 3.12874 -0.00000 -0.00017 0.00001 -0.00016 3.12859 D202 -0.01052 -0.00000 -0.00018 -0.00002 -0.00020 -0.01072 D203 -0.00539 -0.00000 -0.00002 -0.00000 -0.00002 -0.00541 D204 3.13853 -0.00000 -0.00003 -0.00003 -0.00006 3.13847 D205 3.12324 0.00000 0.00006 0.00005 0.00011 3.12335 D206 -0.01880 0.00000 0.00019 -0.00004 0.00014 -0.01865 D207 0.00284 -0.00000 -0.00003 0.00002 -0.00001 0.00283 D208 -3.13919 -0.00000 0.00010 -0.00007 0.00002 -3.13917 D209 -0.00539 -0.00000 0.00001 -0.00004 -0.00003 -0.00542 D210 3.13683 0.00000 0.00003 -0.00004 -0.00001 3.13682 D211 3.13664 -0.00000 -0.00010 0.00005 -0.00006 3.13658 D212 -0.00433 0.00000 -0.00008 0.00004 -0.00004 -0.00437 D213 0.00258 0.00000 0.00001 0.00004 0.00005 0.00263 D214 -3.13969 0.00000 0.00000 0.00000 0.00001 -3.13969 D215 -3.13964 0.00000 -0.00002 0.00004 0.00002 -3.13961 D216 0.00128 -0.00000 -0.00002 0.00001 -0.00002 0.00126 D217 0.00293 -0.00000 -0.00000 -0.00002 -0.00002 0.00291 D218 -3.14100 -0.00000 0.00001 0.00001 0.00002 -3.14098 D219 -3.13798 0.00000 0.00000 0.00002 0.00002 -3.13796 D220 0.00128 0.00000 0.00001 0.00005 0.00006 0.00134 D221 0.03617 0.00000 0.00008 0.00004 0.00012 0.03629 D222 3.13539 0.00000 0.00001 -0.00002 -0.00001 3.13537 D223 -3.09661 0.00000 0.00010 0.00000 0.00010 -3.09651 D224 0.00260 -0.00000 0.00003 -0.00006 -0.00003 0.00257 D225 -3.13703 -0.00000 -0.00004 -0.00005 -0.00010 -3.13712 D226 0.03990 0.00000 -0.00004 0.00007 0.00004 0.03994 D227 -0.00434 -0.00000 -0.00007 -0.00002 -0.00008 -0.00442 D228 -3.11060 0.00000 -0.00006 0.00011 0.00006 -3.11055 D229 3.11695 0.00000 -0.00003 -0.00003 -0.00005 3.11690 D230 -0.01839 0.00000 -0.00018 0.00010 -0.00007 -0.01846 D231 0.02240 0.00000 0.00004 0.00004 0.00009 0.02249 D232 -3.11294 0.00000 -0.00010 0.00017 0.00007 -3.11287 D233 -3.12478 0.00000 0.00003 0.00002 0.00005 -3.12473 D234 0.00008 0.00000 0.00001 0.00011 0.00013 0.00021 D235 -0.02150 0.00000 -0.00002 -0.00004 -0.00006 -0.02156 D236 3.10337 0.00000 -0.00004 0.00006 0.00001 3.10338 D237 -0.00797 -0.00000 -0.00004 -0.00001 -0.00005 -0.00802 D238 3.13673 -0.00000 -0.00004 0.00002 -0.00003 3.13671 D239 3.12744 -0.00000 0.00011 -0.00014 -0.00003 3.12741 D240 -0.01104 -0.00000 0.00010 -0.00011 -0.00001 -0.01105 D241 -0.00752 0.00000 0.00001 -0.00002 -0.00001 -0.00752 D242 3.14137 -0.00000 0.00001 -0.00004 -0.00003 3.14134 D243 3.13095 -0.00000 0.00001 -0.00005 -0.00003 3.13092 D244 -0.00335 -0.00000 0.00002 -0.00007 -0.00005 -0.00340 D245 0.00866 0.00000 0.00002 0.00002 0.00003 0.00869 D246 -3.12693 -0.00000 -0.00004 -0.00006 -0.00010 -3.12704 D247 -3.14026 0.00000 0.00001 0.00004 0.00005 -3.14020 D248 0.00734 -0.00000 -0.00005 -0.00004 -0.00008 0.00726 D249 0.00546 -0.00000 -0.00001 0.00001 0.00000 0.00546 D250 -3.11420 -0.00001 0.00002 -0.00012 -0.00010 -3.11429 D251 3.14106 0.00000 0.00005 0.00009 0.00014 3.14120 D252 0.02140 -0.00000 0.00008 -0.00004 0.00004 0.02144 D253 -0.00271 -0.00001 -0.00005 -0.00012 -0.00018 -0.00288 D254 3.12573 -0.00000 -0.00002 -0.00007 -0.00009 3.12564 D255 3.11895 -0.00000 -0.00008 -0.00000 -0.00009 3.11887 D256 -0.03580 0.00000 -0.00004 0.00005 0.00000 -0.03579 D257 0.00435 0.00000 0.00008 0.00009 0.00016 0.00451 D258 3.11404 0.00000 0.00006 -0.00003 0.00004 3.11408 D259 -3.12619 0.00000 0.00004 0.00004 0.00008 -3.12611 D260 -0.01650 -0.00000 0.00003 -0.00007 -0.00004 -0.01654 D261 -3.12386 -0.00000 -0.00006 -0.00006 -0.00013 -3.12399 D262 0.01357 0.00000 0.00003 -0.00000 0.00002 0.01359 D263 0.00325 -0.00000 -0.00002 -0.00000 -0.00003 0.00322 D264 3.14068 0.00000 0.00006 0.00006 0.00012 3.14080 D265 3.12048 -0.00000 -0.00002 -0.00004 -0.00006 3.12041 D266 -0.01382 -0.00000 -0.00003 -0.00004 -0.00007 -0.01389 D267 0.01809 0.00000 -0.00001 0.00010 0.00009 0.01818 D268 -3.11621 0.00000 -0.00002 0.00011 0.00008 -3.11613 D269 -0.00699 -0.00000 -0.00002 -0.00005 -0.00007 -0.00706 D270 3.13774 -0.00000 0.00002 -0.00005 -0.00004 3.13770 D271 3.12738 -0.00000 -0.00000 -0.00006 -0.00006 3.12732 D272 -0.01107 0.00000 0.00003 -0.00006 -0.00003 -0.01110 D273 -0.00584 0.00000 0.00002 -0.00002 0.00000 -0.00583 D274 -3.14152 -0.00000 0.00001 -0.00004 -0.00003 -3.14155 D275 3.13260 -0.00000 -0.00001 -0.00002 -0.00003 3.13257 D276 -0.00308 -0.00000 -0.00002 -0.00004 -0.00007 -0.00315 D277 0.00763 0.00000 -0.00000 0.00005 0.00005 0.00767 D278 -3.12979 -0.00000 -0.00009 -0.00001 -0.00010 -3.12990 D279 -3.13990 0.00000 0.00001 0.00007 0.00008 -3.13981 D280 0.00587 -0.00000 -0.00008 0.00001 -0.00007 0.00580 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-4.792785D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662998 -0.007378 -0.004931 2 6 0 -0.040638 1.199048 -0.206914 3 6 0 -1.448560 1.191123 -0.231195 4 6 0 -2.171458 0.016845 -0.005215 5 6 0 -1.469574 -1.167432 0.234094 6 6 0 -0.062432 -1.198038 0.214502 7 7 0 0.588753 -2.423763 0.465207 8 6 0 0.531848 -3.572139 -0.345825 9 6 0 -0.060823 -3.748936 -1.592403 10 6 0 0.051546 -4.998900 -2.189672 11 6 0 0.742860 -6.046440 -1.565953 12 6 0 1.334779 -5.861960 -0.323847 13 6 0 1.228729 -4.616716 0.298845 14 6 0 1.698531 -4.098332 1.565274 15 6 0 1.276709 -2.753708 1.645142 16 6 0 1.500249 -1.981300 2.779021 17 6 0 2.194458 -2.566560 3.831643 18 6 0 2.645612 -3.891469 3.760152 19 6 0 2.395959 -4.664679 2.634027 20 1 0 2.727868 -5.695337 2.588125 21 1 0 3.184698 -4.317862 4.597704 22 1 0 2.386124 -1.984405 4.725309 23 1 0 1.146459 -0.961626 2.846112 24 1 0 1.869745 -6.671939 0.158147 25 1 0 0.814070 -7.008117 -2.059864 26 1 0 -0.405444 -5.162532 -3.158541 27 1 0 -0.592597 -2.946907 -2.087554 28 6 0 -2.205224 -2.345565 0.574935 29 7 0 -2.805957 -3.282050 0.871556 30 7 0 -3.582524 0.025924 -0.017991 31 6 0 -4.409595 0.443351 1.033479 32 6 0 -4.059954 0.916933 2.293742 33 6 0 -5.092620 1.257064 3.160161 34 6 0 -6.436063 1.124283 2.781819 35 6 0 -6.775352 0.643602 1.523856 36 6 0 -5.756626 0.296066 0.634187 37 6 0 -5.744661 -0.230796 -0.714266 38 6 0 -4.390855 -0.387249 -1.085753 39 6 0 -4.018348 -0.865127 -2.337922 40 6 0 -5.035172 -1.199490 -3.225052 41 6 0 -6.385201 -1.057031 -2.874626 42 6 0 -6.747141 -0.572571 -1.624427 43 1 0 -7.791863 -0.459736 -1.358935 44 1 0 -7.152965 -1.326633 -3.589960 45 1 0 -4.775757 -1.576259 -4.207455 46 1 0 -2.977660 -0.973613 -2.616313 47 1 0 -7.815086 0.537723 1.236809 48 1 0 -7.216608 1.398152 3.481529 49 1 0 -4.851001 1.630696 4.148278 50 1 0 -3.024637 1.017758 2.594060 51 6 0 -2.162884 2.384736 -0.563937 52 7 0 -2.746497 3.333838 -0.854572 53 7 0 0.626623 2.423936 -0.418318 54 6 0 1.333251 2.793066 -1.575333 55 6 0 1.568220 2.063974 -2.734967 56 6 0 2.281551 2.683780 -3.754513 57 6 0 2.741032 4.001389 -3.625809 58 6 0 2.481129 4.732102 -2.473968 59 6 0 1.764503 4.130258 -1.437890 60 6 0 1.282513 4.603581 -0.158648 61 6 0 0.569495 3.540781 0.436039 62 6 0 -0.036656 3.673373 1.681539 63 6 0 0.078833 4.897961 2.328957 64 6 0 0.785614 5.963307 1.754892 65 6 0 1.390809 5.822656 0.513419 66 1 0 1.937849 6.646388 0.069801 67 1 0 0.858179 6.904386 2.286813 68 1 0 -0.388411 5.027400 3.298092 69 1 0 -0.581667 2.857721 2.138802 70 1 0 2.819930 5.757562 -2.383233 71 1 0 3.294943 4.455703 -4.438631 72 1 0 2.481515 2.134724 -4.667122 73 1 0 1.209494 1.050451 -2.845690 74 7 0 2.075654 -0.027545 -0.031872 75 6 0 2.865672 -0.661127 -1.007696 76 6 0 2.477248 -1.353786 -2.149771 77 6 0 3.476116 -1.863538 -2.970714 78 6 0 4.832563 -1.681078 -2.669226 79 6 0 5.214495 -0.972964 -1.538059 80 6 0 4.227119 -0.453462 -0.698329 81 6 0 4.272176 0.336234 0.511807 82 6 0 2.936440 0.585349 0.895296 83 6 0 2.633588 1.299336 2.049575 84 6 0 3.691277 1.783747 2.809893 85 6 0 5.022907 1.556681 2.436494 86 6 0 5.319981 0.830095 1.291645 87 1 0 6.349306 0.644490 1.007490 88 1 0 5.824892 1.947909 3.051113 89 1 0 3.477327 2.345940 3.711350 90 1 0 1.611638 1.470956 2.356892 91 1 0 6.263166 -0.819692 -1.311066 92 1 0 5.587064 -2.091397 -3.329808 93 1 0 3.196051 -2.410543 -3.863336 94 1 0 1.435162 -1.491419 -2.402410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531917 0.0437329 0.0332439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2887676166 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2706625836 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000013 0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 160966875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5934. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2756 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 8.83D-15 for 5970 5934. Error on total polarization charges = 0.09893 SCF Done: E(RB3LYP) = -2482.49742008 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022713 0.000016703 0.000027815 2 6 0.000005084 0.000002312 -0.000027671 3 6 0.000008355 -0.000006145 -0.000005533 4 6 -0.000001052 0.000001452 0.000005015 5 6 -0.000001034 0.000000905 0.000000890 6 6 -0.000006699 0.000015636 -0.000004875 7 7 0.000002720 -0.000001523 -0.000006246 8 6 0.000001017 -0.000004779 0.000017529 9 6 -0.000001476 -0.000006644 -0.000005298 10 6 0.000001943 0.000004756 0.000004931 11 6 -0.000002045 0.000001679 0.000006061 12 6 0.000002701 0.000000310 0.000003859 13 6 0.000003095 0.000005745 0.000008973 14 6 -0.000001111 -0.000000313 -0.000000974 15 6 -0.000006785 -0.000005377 0.000003198 16 6 0.000003427 -0.000001561 0.000009122 17 6 0.000001165 -0.000000865 0.000000699 18 6 0.000001078 -0.000005206 0.000002740 19 6 0.000001773 -0.000004054 0.000007222 20 1 0.000000928 -0.000004875 0.000005721 21 1 -0.000001509 -0.000004304 0.000004268 22 1 -0.000000249 -0.000004511 0.000001638 23 1 -0.000004197 -0.000015454 -0.000008593 24 1 -0.000000383 -0.000001089 0.000006271 25 1 0.000002286 0.000000540 0.000006485 26 1 0.000002189 0.000002748 0.000005050 27 1 0.000002660 0.000002801 0.000004773 28 6 -0.000001232 -0.000003380 -0.000002423 29 7 0.000001432 -0.000002375 0.000001451 30 7 -0.000001468 0.000000617 -0.000007656 31 6 0.000004671 0.000000729 -0.000002883 32 6 -0.000005326 0.000012456 0.000002172 33 6 -0.000000986 -0.000002527 -0.000002716 34 6 -0.000000804 -0.000001967 -0.000002085 35 6 -0.000001030 -0.000002041 -0.000000951 36 6 -0.000000317 0.000001301 -0.000003413 37 6 -0.000000088 -0.000000691 0.000000449 38 6 0.000003479 0.000008576 0.000011131 39 6 0.000000947 0.000002377 0.000003552 40 6 -0.000000262 0.000004467 0.000000654 41 6 0.000000846 0.000002812 0.000000313 42 6 0.000000706 0.000002637 -0.000000903 43 1 0.000000701 0.000002943 -0.000000795 44 1 0.000000973 0.000004963 0.000001197 45 1 0.000000952 0.000004229 0.000001584 46 1 -0.000001754 0.000002028 0.000000361 47 1 0.000000266 0.000000279 -0.000000884 48 1 -0.000000411 -0.000001995 -0.000003497 49 1 -0.000001135 -0.000003230 -0.000003276 50 1 -0.000002062 -0.000001212 -0.000002672 51 6 -0.000002647 -0.000005632 -0.000006473 52 7 0.000002075 0.000000790 -0.000000399 53 7 -0.000003364 0.000002388 0.000003294 54 6 -0.000000078 0.000003962 -0.000000631 55 6 -0.000007083 -0.000000157 0.000003450 56 6 0.000001869 0.000000976 -0.000000475 57 6 -0.000001457 0.000002503 -0.000003423 58 6 0.000001609 0.000001567 -0.000003588 59 6 -0.000000488 0.000003185 -0.000003452 60 6 -0.000001123 -0.000004071 -0.000006071 61 6 0.000002980 0.000005103 -0.000004614 62 6 -0.000000875 -0.000003181 -0.000004308 63 6 -0.000001262 -0.000003154 -0.000005982 64 6 -0.000001240 -0.000000769 -0.000005958 65 6 -0.000000910 0.000000005 -0.000005459 66 1 -0.000002049 -0.000000919 -0.000005126 67 1 -0.000001273 -0.000000932 -0.000006678 68 1 -0.000000786 -0.000003193 -0.000005298 69 1 0.000003026 -0.000002348 -0.000003252 70 1 -0.000000275 0.000002814 -0.000005627 71 1 -0.000000497 0.000003895 -0.000002735 72 1 0.000000076 0.000004199 -0.000001316 73 1 0.000003801 -0.000016159 0.000011086 74 7 -0.000011800 -0.000001532 -0.000002877 75 6 -0.000001601 0.000002163 0.000002132 76 6 -0.000012947 -0.000004029 -0.000000535 77 6 -0.000001487 0.000000913 0.000002422 78 6 0.000001549 0.000000086 0.000002712 79 6 0.000002583 0.000001258 -0.000000827 80 6 0.000001782 -0.000002822 0.000002671 81 6 -0.000002053 0.000001060 -0.000000386 82 6 0.000001144 0.000002077 0.000004004 83 6 0.000000497 -0.000003691 -0.000009110 84 6 0.000001001 -0.000001254 -0.000001894 85 6 -0.000001637 -0.000004902 -0.000000311 86 6 -0.000002105 -0.000001453 -0.000000436 87 1 -0.000001781 -0.000001592 0.000000111 88 1 -0.000001288 -0.000003621 -0.000001385 89 1 -0.000001301 -0.000004000 -0.000002067 90 1 -0.000002253 0.000002260 0.000000006 91 1 -0.000000719 0.000000657 0.000001368 92 1 0.000000676 0.000002399 0.000003372 93 1 0.000001609 0.000002348 0.000002456 94 1 0.000005408 0.000002919 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027815 RMS 0.000004984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047636 RMS 0.000005490 Search for a local minimum. Step number 115 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 112 113 114 115 DE= -1.66D-07 DEPred=-4.79D-08 R= 3.47D+00 Trust test= 3.47D+00 RLast= 1.81D-03 DXMaxT set to 5.68D-02 ITU= 0 0 -1 1 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 1 ITU= -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 -1 ITU= 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 1 ITU= -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 -1 Eigenvalues --- 0.00409 0.00447 0.00583 0.00719 0.00897 Eigenvalues --- 0.01117 0.01179 0.01243 0.01348 0.01454 Eigenvalues --- 0.01518 0.01584 0.01687 0.01725 0.01748 Eigenvalues --- 0.01784 0.01800 0.01835 0.01846 0.01874 Eigenvalues --- 0.01888 0.01905 0.01922 0.01937 0.01943 Eigenvalues --- 0.01960 0.01973 0.01991 0.02002 0.02016 Eigenvalues --- 0.02017 0.02053 0.02080 0.02096 0.02098 Eigenvalues --- 0.02106 0.02115 0.02117 0.02122 0.02125 Eigenvalues --- 0.02126 0.02133 0.02135 0.02140 0.02143 Eigenvalues --- 0.02150 0.02152 0.02154 0.02155 0.02157 Eigenvalues --- 0.02158 0.02159 0.02159 0.02160 0.02163 Eigenvalues --- 0.02164 0.02167 0.02174 0.02176 0.02179 Eigenvalues --- 0.02183 0.02186 0.02192 0.02192 0.02193 Eigenvalues --- 0.02196 0.02197 0.02201 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02220 0.02232 0.02246 Eigenvalues --- 0.02271 0.02301 0.02323 0.02391 0.02491 Eigenvalues --- 0.02521 0.02545 0.02592 0.02836 0.03162 Eigenvalues --- 0.03364 0.04014 0.05236 0.05474 0.05797 Eigenvalues --- 0.07045 0.07637 0.10233 0.13483 0.14004 Eigenvalues --- 0.14781 0.15199 0.15401 0.15453 0.15728 Eigenvalues --- 0.15846 0.15878 0.15917 0.15952 0.15984 Eigenvalues --- 0.15988 0.15994 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16021 0.16030 0.16062 0.16080 0.16111 Eigenvalues --- 0.16888 0.19047 0.20307 0.20697 0.21440 Eigenvalues --- 0.21638 0.21871 0.21953 0.21986 0.21997 Eigenvalues --- 0.22004 0.22088 0.22141 0.22306 0.22449 Eigenvalues --- 0.22565 0.22587 0.22620 0.22637 0.22808 Eigenvalues --- 0.22955 0.23145 0.23417 0.23916 0.24065 Eigenvalues --- 0.24111 0.24283 0.24495 0.24588 0.24701 Eigenvalues --- 0.24824 0.24925 0.24953 0.25056 0.25106 Eigenvalues --- 0.25341 0.25565 0.26097 0.26189 0.26633 Eigenvalues --- 0.27043 0.27965 0.28969 0.31623 0.34706 Eigenvalues --- 0.35003 0.35339 0.35456 0.35559 0.35565 Eigenvalues --- 0.35569 0.35572 0.35575 0.35580 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35585 0.35588 Eigenvalues --- 0.35591 0.35593 0.35596 0.35601 0.35603 Eigenvalues --- 0.35606 0.35610 0.35610 0.35610 0.35615 Eigenvalues --- 0.35633 0.35701 0.35721 0.35747 0.35812 Eigenvalues --- 0.35857 0.36005 0.36040 0.36181 0.36358 Eigenvalues --- 0.36468 0.36677 0.36979 0.37456 0.38451 Eigenvalues --- 0.39061 0.39183 0.39689 0.40238 0.40526 Eigenvalues --- 0.40687 0.40973 0.41209 0.41415 0.41670 Eigenvalues --- 0.41970 0.42353 0.42563 0.42712 0.42777 Eigenvalues --- 0.42818 0.42834 0.42862 0.42977 0.43248 Eigenvalues --- 0.43402 0.43649 0.43767 0.43864 0.43941 Eigenvalues --- 0.44130 0.44259 0.44567 0.44610 0.44640 Eigenvalues --- 0.44669 0.44718 0.44894 0.45036 0.45371 Eigenvalues --- 0.45579 0.46000 0.46009 0.46164 0.46279 Eigenvalues --- 0.46342 0.46428 0.46504 0.46573 0.46716 Eigenvalues --- 0.46803 0.46966 0.46982 0.47037 0.47050 Eigenvalues --- 0.47102 0.47148 0.47298 0.47412 0.47425 Eigenvalues --- 0.47526 0.47601 0.47725 0.48091 0.48515 Eigenvalues --- 0.49618 0.50507 0.53001 0.61355 1.27381 Eigenvalues --- 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.66760488D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07290 0.17449 0.11357 -0.39528 0.05359 RFO-DIIS coefs: -0.00542 -0.01385 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00283708 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.00001 -0.00000 0.00001 0.00001 2.66671 R2 2.66717 0.00001 -0.00001 0.00005 0.00004 2.66722 R3 2.67029 0.00002 0.00001 0.00011 0.00012 2.67041 R4 2.66103 -0.00001 -0.00003 0.00001 -0.00002 2.66101 R5 2.66597 -0.00001 -0.00005 0.00001 -0.00004 2.66593 R6 2.64060 -0.00002 -0.00002 -0.00004 -0.00005 2.64055 R7 2.70283 -0.00001 -0.00003 0.00002 -0.00001 2.70282 R8 2.64050 0.00001 0.00002 -0.00001 0.00002 2.64051 R9 2.66669 -0.00000 0.00006 -0.00007 -0.00002 2.66668 R10 2.66000 0.00001 -0.00001 0.00006 0.00006 2.66006 R11 2.70261 0.00001 -0.00001 0.00002 0.00001 2.70262 R12 2.66532 0.00002 -0.00000 -0.00000 -0.00000 2.66531 R13 2.65893 0.00001 -0.00000 0.00009 0.00009 2.65902 R14 2.65531 0.00002 -0.00001 0.00002 0.00001 2.65533 R15 2.62969 -0.00000 -0.00002 0.00000 -0.00002 2.62968 R16 2.66738 -0.00001 -0.00001 -0.00002 -0.00003 2.66735 R17 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R18 2.04511 0.00000 -0.00001 0.00004 0.00003 2.04513 R19 2.64850 -0.00000 -0.00001 0.00001 -0.00001 2.64850 R20 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04783 R21 2.62341 -0.00000 0.00001 -0.00001 -0.00000 2.62340 R22 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04741 R23 2.63861 0.00000 0.00000 -0.00001 -0.00000 2.63860 R24 2.04804 0.00000 -0.00001 0.00001 0.00000 2.04805 R25 2.73409 -0.00000 -0.00000 0.00000 -0.00000 2.73409 R26 2.66734 0.00000 0.00002 -0.00003 -0.00001 2.66733 R27 2.63845 -0.00000 -0.00000 -0.00001 -0.00001 2.63844 R28 2.62683 0.00000 0.00002 -0.00005 -0.00003 2.62681 R29 2.62697 0.00000 -0.00001 0.00001 -0.00000 2.62697 R30 2.04353 -0.00001 0.00004 -0.00007 -0.00003 2.04350 R31 2.64834 -0.00000 0.00000 -0.00000 0.00000 2.64834 R32 2.04779 0.00000 -0.00001 0.00001 0.00000 2.04779 R33 2.62416 -0.00000 -0.00002 0.00002 0.00001 2.62417 R34 2.04747 0.00000 -0.00000 0.00001 0.00000 2.04747 R35 2.04800 0.00000 -0.00000 0.00001 0.00001 2.04801 R36 2.17595 0.00000 -0.00000 0.00000 0.00000 2.17595 R37 2.64823 -0.00000 -0.00004 0.00003 -0.00000 2.64823 R38 2.64847 0.00001 -0.00002 0.00002 0.00000 2.64847 R39 2.62855 0.00000 -0.00000 0.00002 0.00001 2.62856 R40 2.66955 -0.00000 0.00001 -0.00001 -0.00000 2.66955 R41 2.62717 0.00000 -0.00001 0.00001 0.00000 2.62718 R42 2.04601 0.00000 0.00000 0.00000 0.00001 2.04601 R43 2.64940 0.00000 -0.00001 0.00001 0.00001 2.64941 R44 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04786 R45 2.62437 0.00000 -0.00001 0.00001 0.00001 2.62437 R46 2.04741 0.00000 -0.00000 0.00001 0.00000 2.04742 R47 2.63892 -0.00000 0.00000 -0.00000 -0.00000 2.63892 R48 2.04811 0.00000 -0.00000 0.00001 0.00000 2.04812 R49 2.73590 0.00001 -0.00000 0.00003 0.00002 2.73592 R50 2.66931 0.00000 0.00002 -0.00002 -0.00000 2.66931 R51 2.63897 0.00000 -0.00000 0.00000 0.00000 2.63898 R52 2.62873 0.00000 0.00001 -0.00000 0.00001 2.62873 R53 2.62715 0.00000 -0.00000 0.00000 -0.00000 2.62715 R54 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R55 2.64944 0.00000 -0.00001 0.00002 0.00001 2.64945 R56 2.04786 0.00000 -0.00001 0.00001 0.00000 2.04787 R57 2.62441 0.00000 -0.00001 0.00001 0.00000 2.62441 R58 2.04741 0.00000 -0.00000 0.00001 0.00000 2.04741 R59 2.04812 0.00000 -0.00000 0.00001 0.00000 2.04812 R60 2.17595 0.00000 -0.00000 0.00000 0.00000 2.17595 R61 2.65523 0.00001 -0.00003 0.00003 -0.00000 2.65523 R62 2.65944 -0.00000 0.00003 -0.00003 -0.00000 2.65944 R63 2.62634 0.00003 -0.00002 0.00006 0.00004 2.62638 R64 2.66776 0.00000 -0.00002 0.00001 -0.00001 2.66776 R65 2.62697 0.00000 -0.00002 0.00001 -0.00001 2.62697 R66 2.04245 0.00002 0.00004 0.00003 0.00007 2.04252 R67 2.64817 0.00000 0.00002 -0.00001 0.00001 2.64818 R68 2.04781 -0.00000 -0.00001 0.00001 -0.00000 2.04781 R69 2.62409 0.00000 -0.00002 0.00002 0.00001 2.62409 R70 2.04745 0.00000 -0.00000 0.00001 0.00001 2.04746 R71 2.63834 -0.00000 -0.00001 0.00001 -0.00000 2.63833 R72 2.04805 0.00000 -0.00000 0.00001 0.00001 2.04806 R73 2.73378 0.00001 -0.00002 0.00003 0.00002 2.73380 R74 2.66685 -0.00000 -0.00001 0.00001 0.00000 2.66685 R75 2.63855 0.00000 -0.00000 0.00001 0.00000 2.63856 R76 2.62955 0.00000 -0.00001 0.00001 0.00000 2.62955 R77 2.62672 -0.00000 -0.00001 0.00000 -0.00001 2.62672 R78 2.04529 0.00000 -0.00002 0.00004 0.00002 2.04531 R79 2.64835 0.00000 -0.00000 0.00002 0.00001 2.64836 R80 2.04780 0.00000 -0.00000 0.00001 0.00000 2.04780 R81 2.62345 0.00000 -0.00000 0.00001 0.00001 2.62346 R82 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R83 2.04805 0.00000 -0.00000 0.00001 0.00000 2.04806 R84 2.65759 0.00001 0.00002 0.00004 0.00006 2.65765 R85 2.65655 0.00001 0.00001 0.00008 0.00009 2.65664 R86 2.62868 -0.00000 -0.00000 0.00001 0.00001 2.62868 R87 2.66738 0.00000 0.00002 -0.00004 -0.00002 2.66736 R88 2.62633 0.00000 -0.00000 -0.00001 -0.00001 2.62633 R89 2.04293 0.00000 -0.00002 0.00003 0.00001 2.04294 R90 2.64841 -0.00000 -0.00001 -0.00000 -0.00002 2.64839 R91 2.04791 0.00000 -0.00000 0.00000 -0.00000 2.04791 R92 2.62314 0.00000 -0.00001 0.00000 -0.00001 2.62313 R93 2.04754 0.00000 -0.00000 0.00001 0.00000 2.04754 R94 2.63882 -0.00000 0.00000 -0.00002 -0.00002 2.63880 R95 2.04818 0.00000 -0.00001 0.00001 0.00001 2.04819 R96 2.73200 -0.00000 -0.00001 0.00000 -0.00001 2.73198 R97 2.66801 0.00000 -0.00001 0.00001 -0.00000 2.66800 R98 2.63882 0.00000 0.00000 0.00001 0.00001 2.63883 R99 2.62791 0.00001 0.00002 0.00000 0.00002 2.62793 R100 2.62627 0.00000 -0.00001 0.00002 0.00001 2.62629 R101 2.04255 -0.00000 0.00000 -0.00000 -0.00000 2.04254 R102 2.64846 0.00000 -0.00002 0.00002 -0.00001 2.64846 R103 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R104 2.62315 -0.00000 -0.00001 0.00001 -0.00000 2.62315 R105 2.04754 0.00000 -0.00000 0.00001 0.00000 2.04754 R106 2.04816 0.00000 -0.00001 0.00001 0.00001 2.04816 A1 2.07965 -0.00000 0.00003 -0.00003 0.00000 2.07966 A2 2.10360 0.00000 0.00005 -0.00011 -0.00006 2.10354 A3 2.09989 0.00000 -0.00008 0.00014 0.00006 2.09996 A4 2.09001 0.00001 -0.00003 0.00005 0.00003 2.09004 A5 2.12691 -0.00001 0.00004 -0.00011 -0.00007 2.12684 A6 2.06599 0.00000 -0.00002 0.00005 0.00003 2.06602 A7 2.11670 0.00000 0.00002 -0.00003 -0.00001 2.11669 A8 2.09285 0.00001 -0.00006 0.00010 0.00004 2.09289 A9 2.07209 -0.00001 0.00004 -0.00008 -0.00004 2.07205 A10 2.07154 -0.00000 0.00002 -0.00000 0.00001 2.07156 A11 2.10649 -0.00003 -0.00005 -0.00005 -0.00010 2.10639 A12 2.10516 0.00003 0.00003 0.00006 0.00009 2.10524 A13 2.11553 -0.00000 -0.00003 0.00005 0.00002 2.11556 A14 2.07217 0.00001 0.00008 -0.00011 -0.00002 2.07214 A15 2.09395 -0.00000 -0.00006 0.00006 0.00000 2.09396 A16 2.09166 -0.00000 -0.00000 -0.00006 -0.00006 2.09160 A17 2.12170 0.00002 -0.00004 0.00022 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3.13238 D149 0.00362 -0.00000 -0.00003 -0.00000 -0.00003 0.00359 D150 -3.13966 -0.00000 -0.00004 0.00000 -0.00004 -3.13970 D151 -3.13707 -0.00000 -0.00007 0.00008 0.00001 -3.13705 D152 0.00284 -0.00000 -0.00008 0.00008 0.00001 0.00284 D153 0.00205 0.00000 -0.00004 0.00005 0.00002 0.00207 D154 3.14128 -0.00000 -0.00003 0.00001 -0.00002 3.14126 D155 -3.13785 -0.00000 -0.00003 0.00005 0.00003 -3.13782 D156 0.00138 -0.00000 -0.00002 0.00001 -0.00001 0.00137 D157 -0.00318 0.00000 0.00007 -0.00008 -0.00000 -0.00318 D158 3.13681 -0.00000 -0.00001 -0.00002 -0.00004 3.13677 D159 3.14079 0.00000 0.00007 -0.00004 0.00003 3.14082 D160 -0.00241 -0.00000 -0.00002 0.00002 0.00000 -0.00241 D161 -0.02938 0.00000 -0.00012 0.00001 -0.00011 -0.02949 D162 3.06209 0.00000 -0.00000 -0.00014 -0.00014 3.06195 D163 -3.05731 0.00000 -0.00008 0.00001 -0.00008 -3.05739 D164 0.03416 0.00000 0.00003 -0.00014 -0.00011 0.03405 D165 -3.06603 -0.00000 -0.00001 0.00017 0.00016 -3.06587 D166 0.09449 -0.00000 0.00012 0.00004 0.00017 0.09466 D167 -0.03704 -0.00000 -0.00008 0.00017 0.00009 -0.03695 D168 3.12348 -0.00000 0.00005 0.00005 0.00010 3.12358 D169 3.11684 -0.00000 0.00005 -0.00013 -0.00008 3.11676 D170 -0.02310 0.00000 -0.00021 0.00017 -0.00004 -0.02314 D171 0.03106 -0.00000 -0.00008 0.00004 -0.00004 0.03102 D172 -3.10888 0.00000 -0.00034 0.00034 0.00000 -3.10887 D173 -3.12944 0.00000 0.00001 0.00006 0.00008 -3.12936 D174 -0.01818 0.00000 0.00002 0.00006 0.00009 -0.01809 D175 -0.03342 0.00000 0.00012 -0.00007 0.00004 -0.03338 D176 3.07784 0.00000 0.00012 -0.00007 0.00005 3.07789 D177 -0.00820 0.00000 -0.00002 0.00003 0.00001 -0.00819 D178 3.13698 0.00000 -0.00010 0.00011 0.00002 3.13700 D179 3.13174 -0.00000 0.00024 -0.00026 -0.00002 3.13172 D180 -0.00626 -0.00000 0.00016 -0.00018 -0.00002 -0.00628 D181 -0.01243 -0.00000 0.00008 -0.00008 0.00000 -0.01242 D182 3.14078 -0.00000 -0.00005 0.00006 0.00001 3.14079 D183 3.12556 -0.00000 0.00016 -0.00016 -0.00000 3.12556 D184 -0.00442 -0.00000 0.00003 -0.00002 0.00001 -0.00441 D185 0.01033 0.00000 -0.00005 0.00005 0.00001 0.01033 D186 -3.12036 -0.00000 -0.00006 0.00005 -0.00001 -3.12037 D187 3.14027 0.00000 0.00008 -0.00009 -0.00000 3.14027 D188 0.00958 -0.00000 0.00007 -0.00009 -0.00002 0.00957 D189 0.01190 -0.00000 -0.00005 0.00002 -0.00003 0.01187 D190 -3.08984 -0.00000 -0.00006 0.00002 -0.00004 -3.08988 D191 -3.14058 -0.00000 -0.00004 0.00003 -0.00001 -3.14059 D192 0.04087 -0.00000 -0.00005 0.00002 -0.00002 0.04084 D193 -0.00452 -0.00000 -0.00007 0.00004 -0.00003 -0.00455 D194 -3.13920 -0.00000 -0.00011 0.00007 -0.00004 -3.13924 D195 3.10079 -0.00000 -0.00006 0.00004 -0.00002 3.10077 D196 -0.03389 -0.00000 -0.00010 0.00007 -0.00003 -0.03392 D197 0.02552 0.00000 0.00009 -0.00013 -0.00004 0.02548 D198 -3.13324 0.00000 -0.00003 -0.00002 -0.00004 -3.13328 D199 -3.12186 0.00000 0.00013 -0.00015 -0.00003 -3.12189 D200 0.00257 0.00000 0.00001 -0.00004 -0.00003 0.00254 D201 3.12859 -0.00000 0.00005 -0.00003 0.00002 3.12861 D202 -0.01072 -0.00000 0.00004 -0.00004 -0.00001 -0.01072 D203 -0.00541 -0.00000 0.00001 0.00000 0.00001 -0.00540 D204 3.13847 -0.00000 -0.00000 -0.00001 -0.00002 3.13845 D205 3.12335 -0.00000 -0.00016 0.00019 0.00003 3.12338 D206 -0.01865 -0.00000 -0.00006 0.00019 0.00013 -0.01853 D207 0.00283 -0.00000 -0.00002 0.00005 0.00003 0.00286 D208 -3.13917 -0.00000 0.00008 0.00005 0.00013 -3.13904 D209 -0.00542 0.00000 0.00001 -0.00002 -0.00001 -0.00543 D210 3.13682 0.00000 0.00010 -0.00009 0.00001 3.13683 D211 3.13658 0.00000 -0.00009 -0.00002 -0.00011 3.13647 D212 -0.00437 0.00000 0.00000 -0.00009 -0.00008 -0.00445 D213 0.00263 0.00000 0.00000 -0.00002 -0.00001 0.00261 D214 -3.13969 -0.00000 0.00006 -0.00005 0.00001 -3.13968 D215 -3.13961 0.00000 -0.00009 0.00005 -0.00004 -3.13965 D216 0.00126 0.00000 -0.00003 0.00001 -0.00001 0.00125 D217 0.00291 -0.00000 -0.00001 0.00003 0.00002 0.00293 D218 -3.14098 -0.00000 -0.00000 0.00004 0.00004 -3.14094 D219 -3.13796 0.00000 -0.00007 0.00006 -0.00001 -3.13797 D220 0.00134 0.00000 -0.00006 0.00008 0.00002 0.00135 D221 0.03629 -0.00000 -0.00011 0.00050 0.00039 0.03668 D222 3.13537 0.00000 0.00002 0.00047 0.00050 3.13587 D223 -3.09651 -0.00000 -0.00015 -0.00009 -0.00024 -3.09675 D224 0.00257 -0.00000 -0.00002 -0.00011 -0.00013 0.00244 D225 -3.13712 -0.00000 0.00007 -0.00054 -0.00047 -3.13760 D226 0.03994 -0.00000 0.00014 -0.00038 -0.00024 0.03970 D227 -0.00442 0.00000 0.00011 0.00006 0.00017 -0.00426 D228 -3.11055 0.00000 0.00018 0.00022 0.00040 -3.11014 D229 3.11690 0.00000 0.00010 0.00004 0.00014 3.11704 D230 -0.01846 0.00000 0.00032 0.00003 0.00035 -0.01811 D231 0.02249 -0.00000 -0.00005 0.00007 0.00002 0.02250 D232 -3.11287 -0.00000 0.00017 0.00006 0.00023 -3.11264 D233 -3.12473 -0.00000 -0.00012 0.00003 -0.00009 -3.12482 D234 0.00021 0.00000 -0.00008 0.00013 0.00005 0.00026 D235 -0.02156 0.00000 0.00001 0.00001 0.00002 -0.02155 D236 3.10338 0.00000 0.00004 0.00011 0.00015 3.10353 D237 -0.00802 0.00000 0.00006 -0.00007 -0.00001 -0.00804 D238 3.13671 0.00000 0.00015 -0.00014 0.00001 3.13672 D239 3.12741 0.00000 -0.00016 -0.00006 -0.00022 3.12718 D240 -0.01105 0.00000 -0.00007 -0.00013 -0.00020 -0.01125 D241 -0.00752 0.00000 -0.00003 0.00000 -0.00003 -0.00755 D242 3.14134 0.00000 0.00004 -0.00003 0.00001 3.14136 D243 3.13092 0.00000 -0.00012 0.00007 -0.00005 3.13086 D244 -0.00340 0.00000 -0.00005 0.00004 -0.00001 -0.00342 D245 0.00869 -0.00000 -0.00001 0.00008 0.00006 0.00875 D246 -3.12704 -0.00000 0.00001 0.00000 0.00001 -3.12703 D247 -3.14020 -0.00000 -0.00009 0.00011 0.00002 -3.14018 D248 0.00726 -0.00000 -0.00007 0.00004 -0.00003 0.00723 D249 0.00546 -0.00000 0.00003 -0.00008 -0.00006 0.00541 D250 -3.11429 -0.00000 -0.00002 -0.00021 -0.00023 -3.11453 D251 3.14120 -0.00000 0.00001 -0.00001 -0.00000 3.14120 D252 0.02144 -0.00000 -0.00004 -0.00014 -0.00018 0.02126 D253 -0.00288 0.00000 0.00014 -0.00009 0.00005 -0.00283 D254 3.12564 -0.00000 0.00003 -0.00018 -0.00015 3.12549 D255 3.11887 0.00000 0.00019 0.00003 0.00021 3.11908 D256 -0.03579 0.00000 0.00008 -0.00006 0.00001 -0.03578 D257 0.00451 -0.00000 -0.00016 0.00002 -0.00013 0.00437 D258 3.11408 -0.00000 -0.00022 -0.00012 -0.00034 3.11373 D259 -3.12611 0.00000 -0.00006 0.00010 0.00003 -3.12608 D260 -0.01654 0.00000 -0.00013 -0.00004 -0.00018 -0.01672 D261 -3.12399 0.00000 0.00018 0.00010 0.00029 -3.12370 D262 0.01359 0.00000 0.00012 0.00012 0.00024 0.01382 D263 0.00322 0.00000 0.00006 0.00000 0.00007 0.00328 D264 3.14080 -0.00000 -0.00001 0.00002 0.00002 3.14081 D265 3.12041 -0.00000 0.00002 -0.00011 -0.00009 3.12032 D266 -0.01389 -0.00000 0.00017 -0.00021 -0.00004 -0.01393 D267 0.01818 -0.00000 0.00010 0.00007 0.00017 0.01835 D268 -3.11613 -0.00000 0.00025 -0.00003 0.00021 -3.11591 D269 -0.00706 -0.00000 0.00000 -0.00006 -0.00006 -0.00712 D270 3.13770 -0.00000 0.00009 -0.00011 -0.00002 3.13768 D271 3.12732 0.00000 -0.00015 0.00004 -0.00010 3.12721 D272 -0.01110 0.00000 -0.00006 -0.00000 -0.00007 -0.01117 D273 -0.00583 0.00000 -0.00007 0.00003 -0.00005 -0.00588 D274 -3.14155 0.00000 0.00005 -0.00006 -0.00000 -3.14156 D275 3.13257 0.00000 -0.00016 0.00007 -0.00008 3.13249 D276 -0.00315 0.00000 -0.00003 -0.00001 -0.00004 -0.00319 D277 0.00767 -0.00000 0.00004 0.00000 0.00004 0.00771 D278 -3.12990 -0.00000 0.00011 -0.00001 0.00009 -3.12980 D279 -3.13981 -0.00000 -0.00009 0.00009 0.00000 -3.13981 D280 0.00580 0.00000 -0.00002 0.00007 0.00005 0.00585 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012101 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-1.329471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662984 -0.006734 -0.004485 2 6 0 -0.041641 1.199068 -0.206793 3 6 0 -1.449547 1.190035 -0.231021 4 6 0 -2.171493 0.015321 -0.004442 5 6 0 -1.468671 -1.168388 0.234973 6 6 0 -0.061484 -1.198003 0.214973 7 7 0 0.590491 -2.423518 0.464643 8 6 0 0.533496 -3.571334 -0.347259 9 6 0 -0.059944 -3.747450 -1.593559 10 6 0 0.052616 -4.996883 -2.191898 11 6 0 0.744857 -6.044582 -1.569483 12 6 0 1.337553 -5.860779 -0.327649 13 6 0 1.231349 -4.616065 0.296075 14 6 0 1.701941 -4.098433 1.562517 15 6 0 1.279637 -2.754048 1.643728 16 6 0 1.503840 -1.982419 2.777989 17 6 0 2.199152 -2.568167 3.829610 18 6 0 2.650740 -3.892855 3.756773 19 6 0 2.400462 -4.665313 2.630267 20 1 0 2.732724 -5.695816 2.583311 21 1 0 3.190708 -4.319660 4.593548 22 1 0 2.391337 -1.986584 4.723540 23 1 0 1.149750 -0.962933 2.846052 24 1 0 1.873292 -6.670855 0.153330 25 1 0 0.816177 -7.005842 -2.064192 26 1 0 -0.404944 -5.159953 -3.160594 27 1 0 -0.592324 -2.945259 -2.087824 28 6 0 -2.203396 -2.346967 0.576290 29 7 0 -2.803409 -3.283773 0.873364 30 7 0 -3.582559 0.023481 -0.016859 31 6 0 -4.409606 0.440898 1.034633 32 6 0 -4.059897 0.915221 2.294607 33 6 0 -5.092552 1.255008 3.161177 34 6 0 -6.436013 1.121259 2.783230 35 6 0 -6.775346 0.639997 1.525497 36 6 0 -5.756645 0.292787 0.635675 37 6 0 -5.744698 -0.234347 -0.712685 38 6 0 -4.390892 -0.390201 -1.084424 39 6 0 -4.018375 -0.868037 -2.336608 40 6 0 -5.035206 -1.202958 -3.223519 41 6 0 -6.385240 -1.061109 -2.872846 42 6 0 -6.747183 -0.576695 -1.622628 43 1 0 -7.791912 -0.464305 -1.356967 44 1 0 -7.153007 -1.331123 -3.588023 45 1 0 -4.775804 -1.579681 -4.205944 46 1 0 -2.977682 -0.976035 -2.615178 47 1 0 -7.815093 0.533461 1.238732 48 1 0 -7.216541 1.394872 3.483063 49 1 0 -4.850913 1.629127 4.149108 50 1 0 -3.024558 1.016769 2.594623 51 6 0 -2.164858 2.382861 -0.564438 52 7 0 -2.749322 3.331275 -0.855613 53 7 0 0.624692 2.424257 -0.419228 54 6 0 1.331036 2.792602 -1.576666 55 6 0 1.566529 2.062321 -2.735470 56 6 0 2.279303 2.681534 -3.755759 57 6 0 2.737725 3.999665 -3.628579 58 6 0 2.477305 4.731502 -2.477564 59 6 0 1.761229 4.130288 -1.440742 60 6 0 1.278951 4.604653 -0.161985 61 6 0 0.566785 3.541973 0.433936 62 6 0 -0.039348 3.675451 1.679350 63 6 0 0.075244 4.900835 2.325413 64 6 0 0.781150 5.966099 1.750106 65 6 0 1.386359 5.824549 0.508738 66 1 0 1.932752 6.648206 0.064178 67 1 0 0.853041 6.907819 2.280989 68 1 0 -0.392000 5.030960 3.294459 69 1 0 -0.583596 2.859810 2.137573 70 1 0 2.815303 5.757337 -2.388041 71 1 0 3.291222 4.453505 -4.441952 72 1 0 2.479670 2.131613 -4.667758 73 1 0 1.208579 1.048359 -2.845015 74 7 0 2.075738 -0.025515 -0.030590 75 6 0 2.867331 -0.659054 -1.005212 76 6 0 2.480798 -1.352843 -2.147245 77 6 0 3.480972 -1.862384 -2.966723 78 6 0 4.836930 -1.678617 -2.663872 79 6 0 5.216995 -0.969349 -1.532803 80 6 0 4.228270 -0.450086 -0.694531 81 6 0 4.271449 0.340320 0.515202 82 6 0 2.935116 0.588498 0.897213 83 6 0 2.630570 1.302535 2.051028 84 6 0 3.687118 1.788091 2.812213 85 6 0 5.019302 1.562054 2.440182 86 6 0 5.318101 0.835317 1.295881 87 1 0 6.347860 0.650430 1.012821 88 1 0 5.820354 1.954169 3.055454 89 1 0 3.471809 2.350353 3.713304 90 1 0 1.608204 1.473331 2.357413 91 1 0 6.265288 -0.815048 -1.304745 92 1 0 5.592506 -2.088785 -3.323318 93 1 0 3.202295 -2.410229 -3.859263 94 1 0 1.439100 -1.491323 -2.401052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531931 0.0437346 0.0332412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2882593318 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2701558110 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000067 -0.000018 -0.000331 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161054787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 4597. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3552 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 5936. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 5973 5936. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49741943 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001777 -0.000000398 -0.000008937 2 6 -0.000006345 0.000001265 0.000004034 3 6 0.000000108 0.000000034 -0.000002651 4 6 -0.000000452 0.000002189 -0.000001954 5 6 0.000001089 0.000000242 0.000003833 6 6 0.000001058 0.000016917 0.000003030 7 7 -0.000003435 -0.000007286 -0.000001033 8 6 -0.000000836 0.000003149 -0.000002411 9 6 0.000002462 0.000004720 0.000006225 10 6 0.000001012 0.000000309 0.000005690 11 6 0.000001935 -0.000000348 0.000006180 12 6 -0.000001317 -0.000001680 0.000004700 13 6 -0.000000076 -0.000000982 0.000004579 14 6 0.000001267 -0.000002414 0.000004897 15 6 0.000003150 -0.000003639 0.000005030 16 6 0.000001163 -0.000001133 0.000004688 17 6 0.000000732 -0.000003008 0.000002427 18 6 -0.000001317 -0.000004675 0.000004621 19 6 0.000000053 -0.000003824 0.000004077 20 1 0.000001070 -0.000001852 0.000005288 21 1 0.000000592 -0.000003996 0.000004502 22 1 -0.000000372 -0.000004943 0.000002158 23 1 -0.000000074 -0.000002954 0.000002156 24 1 0.000001676 -0.000000355 0.000006675 25 1 0.000001758 0.000001998 0.000006101 26 1 0.000001514 0.000002622 0.000004067 27 1 0.000001220 -0.000001456 -0.000001018 28 6 -0.000002296 -0.000002345 0.000001426 29 7 0.000000486 -0.000001747 0.000002149 30 7 0.000000009 -0.000003171 0.000000050 31 6 -0.000002588 -0.000001072 0.000000341 32 6 0.000000607 -0.000002268 -0.000001423 33 6 -0.000001080 -0.000001528 -0.000002640 34 6 -0.000000316 -0.000000642 -0.000002047 35 6 0.000000401 0.000001691 -0.000000972 36 6 -0.000000127 0.000000853 -0.000001601 37 6 -0.000000091 0.000001573 0.000000259 38 6 -0.000000174 0.000002203 -0.000000317 39 6 0.000003906 0.000005677 -0.000000329 40 6 0.000001119 0.000002882 0.000000755 41 6 0.000000444 0.000003769 0.000001086 42 6 0.000001605 0.000001707 -0.000001515 43 1 -0.000000258 0.000002421 -0.000000561 44 1 0.000000398 0.000004653 -0.000000009 45 1 0.000001158 0.000004523 0.000000140 46 1 0.000000901 0.000003062 -0.000000185 47 1 -0.000000659 0.000000084 -0.000002018 48 1 -0.000001152 -0.000002393 -0.000002134 49 1 -0.000000826 -0.000002519 -0.000001369 50 1 0.000000893 -0.000002244 -0.000000750 51 6 0.000001395 0.000001633 -0.000009702 52 7 -0.000000590 0.000000588 -0.000000183 53 7 -0.000008223 -0.000009335 -0.000006994 54 6 0.000003776 0.000003990 0.000000921 55 6 0.000004345 -0.000000193 -0.000005908 56 6 -0.000000439 0.000005402 0.000000348 57 6 -0.000001034 0.000003649 -0.000002644 58 6 -0.000002828 0.000004206 -0.000002971 59 6 -0.000001825 -0.000002821 -0.000000902 60 6 -0.000000783 -0.000000048 -0.000005995 61 6 0.000001864 0.000001307 0.000004190 62 6 -0.000001479 -0.000004828 -0.000004882 63 6 -0.000002660 -0.000001739 -0.000005776 64 6 0.000000131 -0.000000770 -0.000004897 65 6 -0.000002058 0.000000987 -0.000005840 66 1 -0.000000514 -0.000000939 -0.000006098 67 1 -0.000001234 -0.000002775 -0.000006134 68 1 -0.000001763 -0.000002179 -0.000004238 69 1 -0.000000757 0.000001933 -0.000002401 70 1 0.000000464 0.000000881 -0.000005412 71 1 0.000000508 0.000002036 -0.000003910 72 1 -0.000000326 0.000003044 -0.000001748 73 1 -0.000002558 0.000006261 -0.000000743 74 7 -0.000000190 -0.000004724 0.000009835 75 6 0.000004480 0.000004876 -0.000001745 76 6 0.000007466 0.000001338 0.000002000 77 6 0.000002750 0.000001439 0.000002687 78 6 0.000000768 0.000002758 0.000002998 79 6 -0.000005996 -0.000001954 0.000001804 80 6 -0.000002384 0.000001024 -0.000003174 81 6 -0.000000558 -0.000001660 0.000001884 82 6 0.000000631 -0.000003603 -0.000000178 83 6 -0.000004136 0.000000534 -0.000003248 84 6 0.000002116 -0.000003875 -0.000000563 85 6 -0.000001499 -0.000002048 -0.000000948 86 6 0.000004476 -0.000002098 0.000001224 87 1 0.000000794 -0.000001952 0.000000299 88 1 -0.000000384 -0.000004034 -0.000000908 89 1 -0.000001287 -0.000003853 -0.000001748 90 1 0.000000250 -0.000001952 0.000000525 91 1 0.000001663 -0.000000043 0.000002260 92 1 0.000001384 0.000002037 0.000002576 93 1 -0.000000021 0.000002778 0.000003085 94 1 -0.000001952 0.000001053 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016917 RMS 0.000003189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009342 RMS 0.000001702 Search for a local minimum. Step number 116 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 31 30 32 34 33 35 38 39 40 41 42 43 44 45 46 36 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 65 70 71 73 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 94 105 106 107 108 109 110 111 112 113 114 115 116 DE= 6.50D-07 DEPred=-1.33D-07 R=-4.89D+00 Trust test=-4.89D+00 RLast= 4.33D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 1 1 -1 1 -1 1 0 -1 1 1 1 -1 -1 1 1 ITU= 1 -1 0 1 1 -1 -1 1 1 1 -1 -1 0 1 -1 0 1 1 1 -1 ITU= -1 0 -1 0 1 0 -1 -1 -1 -1 -1 1 0 1 -1 -1 1 1 -1 1 ITU= 1 -1 -1 1 1 1 -1 -1 0 -1 -1 -1 1 1 -1 1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00411 0.00438 0.00551 0.00708 0.00888 Eigenvalues --- 0.01077 0.01156 0.01238 0.01369 0.01410 Eigenvalues --- 0.01541 0.01577 0.01668 0.01720 0.01738 Eigenvalues --- 0.01768 0.01799 0.01817 0.01836 0.01873 Eigenvalues --- 0.01893 0.01906 0.01919 0.01936 0.01946 Eigenvalues --- 0.01959 0.01971 0.01988 0.01998 0.02012 Eigenvalues --- 0.02020 0.02062 0.02084 0.02092 0.02098 Eigenvalues --- 0.02108 0.02116 0.02117 0.02122 0.02125 Eigenvalues --- 0.02131 0.02134 0.02137 0.02141 0.02144 Eigenvalues --- 0.02149 0.02153 0.02155 0.02156 0.02158 Eigenvalues --- 0.02158 0.02159 0.02160 0.02162 0.02163 Eigenvalues --- 0.02165 0.02167 0.02174 0.02178 0.02180 Eigenvalues --- 0.02186 0.02187 0.02190 0.02191 0.02193 Eigenvalues --- 0.02196 0.02197 0.02197 0.02202 0.02208 Eigenvalues --- 0.02213 0.02220 0.02221 0.02233 0.02246 Eigenvalues --- 0.02264 0.02291 0.02314 0.02364 0.02481 Eigenvalues --- 0.02545 0.02570 0.02602 0.02746 0.03124 Eigenvalues --- 0.03363 0.04000 0.05235 0.05459 0.05640 Eigenvalues --- 0.06951 0.07579 0.09993 0.13589 0.13863 Eigenvalues --- 0.14782 0.15217 0.15387 0.15423 0.15722 Eigenvalues --- 0.15839 0.15870 0.15925 0.15953 0.15982 Eigenvalues --- 0.15988 0.15994 0.15995 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16020 0.16030 0.16049 0.16074 0.16124 Eigenvalues --- 0.16849 0.19463 0.20315 0.20714 0.21263 Eigenvalues --- 0.21620 0.21857 0.21955 0.21983 0.21994 Eigenvalues --- 0.22004 0.22069 0.22146 0.22332 0.22490 Eigenvalues --- 0.22535 0.22576 0.22620 0.22625 0.22761 Eigenvalues --- 0.22876 0.23104 0.23452 0.23853 0.23920 Eigenvalues --- 0.24132 0.24260 0.24493 0.24583 0.24659 Eigenvalues --- 0.24818 0.24914 0.24949 0.25042 0.25107 Eigenvalues --- 0.25260 0.25619 0.25909 0.26241 0.26339 Eigenvalues --- 0.26906 0.27934 0.28954 0.31156 0.34716 Eigenvalues --- 0.35064 0.35314 0.35420 0.35560 0.35565 Eigenvalues --- 0.35569 0.35572 0.35578 0.35579 0.35581 Eigenvalues --- 0.35582 0.35582 0.35583 0.35585 0.35589 Eigenvalues --- 0.35591 0.35592 0.35598 0.35599 0.35603 Eigenvalues --- 0.35605 0.35610 0.35610 0.35610 0.35614 Eigenvalues --- 0.35631 0.35696 0.35719 0.35754 0.35829 Eigenvalues --- 0.35838 0.35923 0.36007 0.36194 0.36343 Eigenvalues --- 0.36515 0.36663 0.36900 0.37601 0.38503 Eigenvalues --- 0.38708 0.39102 0.39686 0.40185 0.40491 Eigenvalues --- 0.40698 0.40957 0.41273 0.41356 0.41744 Eigenvalues --- 0.41950 0.42251 0.42584 0.42714 0.42781 Eigenvalues --- 0.42814 0.42831 0.42861 0.42987 0.43217 Eigenvalues --- 0.43407 0.43674 0.43766 0.43885 0.43925 Eigenvalues --- 0.44258 0.44280 0.44562 0.44603 0.44626 Eigenvalues --- 0.44674 0.44742 0.44893 0.44939 0.45354 Eigenvalues --- 0.45581 0.45989 0.46031 0.46116 0.46276 Eigenvalues --- 0.46341 0.46401 0.46444 0.46589 0.46721 Eigenvalues --- 0.46804 0.46957 0.46986 0.47038 0.47059 Eigenvalues --- 0.47077 0.47128 0.47339 0.47417 0.47427 Eigenvalues --- 0.47521 0.47595 0.47777 0.48013 0.48510 Eigenvalues --- 0.49859 0.50342 0.52798 0.60954 1.26850 Eigenvalues --- 1.34645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.87098880D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00001 0.00000 -0.00001 -0.00001 2.66671 R2 2.66722 -0.00001 0.00000 -0.00001 -0.00001 2.66720 R3 2.67041 -0.00001 0.00000 -0.00002 -0.00002 2.67039 R4 2.66101 0.00001 0.00000 0.00002 0.00002 2.66103 R5 2.66593 -0.00000 0.00000 -0.00001 -0.00001 2.66592 R6 2.64055 0.00000 0.00000 0.00001 0.00001 2.64056 R7 2.70282 -0.00000 0.00000 -0.00000 -0.00000 2.70282 R8 2.64051 0.00000 0.00000 -0.00001 -0.00001 2.64051 R9 2.66668 0.00000 0.00000 0.00002 0.00002 2.66669 R10 2.66006 -0.00000 0.00000 -0.00001 -0.00001 2.66005 R11 2.70262 0.00000 0.00000 0.00000 0.00000 2.70262 R12 2.66531 0.00001 0.00000 0.00002 0.00002 2.66534 R13 2.65902 0.00000 0.00000 -0.00001 -0.00001 2.65902 R14 2.65533 -0.00001 0.00000 -0.00002 -0.00002 2.65531 R15 2.62968 0.00000 0.00000 0.00001 0.00001 2.62968 R16 2.66735 0.00000 0.00000 0.00001 0.00001 2.66736 R17 2.62649 0.00000 0.00000 0.00001 0.00001 2.62649 R18 2.04513 -0.00000 0.00000 -0.00001 -0.00001 2.04512 R19 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R20 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R21 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R22 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R23 2.63860 0.00000 0.00000 0.00001 0.00001 2.63861 R24 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R25 2.73409 -0.00000 0.00000 -0.00000 -0.00000 2.73408 R26 2.66733 -0.00000 0.00000 -0.00000 -0.00000 2.66733 R27 2.63844 -0.00000 0.00000 0.00000 0.00000 2.63844 R28 2.62681 -0.00000 0.00000 -0.00001 -0.00001 2.62680 R29 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R30 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R31 2.64834 0.00000 0.00000 0.00000 0.00000 2.64834 R32 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R33 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R34 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R35 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R36 2.17595 0.00000 0.00000 0.00000 0.00000 2.17596 R37 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R38 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R39 2.62856 -0.00000 0.00000 -0.00000 -0.00000 2.62856 R40 2.66955 0.00000 0.00000 0.00000 0.00000 2.66955 R41 2.62718 -0.00000 0.00000 -0.00000 -0.00000 2.62718 R42 2.04601 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R43 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R44 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R47 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R48 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R49 2.73592 -0.00000 0.00000 -0.00000 -0.00000 2.73592 R50 2.66931 0.00000 0.00000 0.00000 0.00000 2.66932 R51 2.63898 0.00000 0.00000 0.00000 0.00000 2.63898 R52 2.62873 -0.00000 0.00000 -0.00001 -0.00001 2.62873 R53 2.62715 0.00000 0.00000 0.00000 0.00000 2.62715 R54 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 R55 2.64945 -0.00000 0.00000 -0.00000 -0.00000 2.64945 R56 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R57 2.62441 0.00000 0.00000 0.00000 0.00000 2.62441 R58 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R60 2.17595 0.00000 0.00000 0.00000 0.00000 2.17595 R61 2.65523 0.00000 0.00000 0.00001 0.00001 2.65523 R62 2.65944 0.00000 0.00000 0.00001 0.00001 2.65944 R63 2.62638 -0.00000 0.00000 -0.00002 -0.00002 2.62636 R64 2.66776 -0.00000 0.00000 -0.00001 -0.00001 2.66775 R65 2.62697 0.00000 0.00000 0.00001 0.00001 2.62697 R66 2.04252 -0.00000 0.00000 -0.00001 -0.00001 2.04251 R67 2.64818 -0.00000 0.00000 0.00000 0.00000 2.64818 R68 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R69 2.62409 -0.00000 0.00000 0.00000 0.00000 2.62409 R70 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R71 2.63833 0.00000 0.00000 0.00000 0.00000 2.63833 R72 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R73 2.73380 0.00000 0.00000 0.00000 0.00000 2.73380 R74 2.66685 -0.00000 0.00000 -0.00000 -0.00000 2.66685 R75 2.63856 0.00000 0.00000 0.00001 0.00001 2.63856 R76 2.62955 0.00000 0.00000 0.00001 0.00001 2.62956 R77 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R78 2.04531 -0.00000 0.00000 -0.00001 -0.00001 2.04530 R79 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R80 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R81 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R82 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R83 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R84 2.65765 -0.00001 0.00000 -0.00002 -0.00002 2.65763 R85 2.65664 -0.00000 0.00000 -0.00001 -0.00001 2.65663 R86 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R87 2.66736 0.00000 0.00000 0.00001 0.00001 2.66737 R88 2.62633 0.00000 0.00000 0.00000 0.00000 2.62633 R89 2.04294 -0.00000 0.00000 -0.00001 -0.00001 2.04293 R90 2.64839 0.00000 0.00000 0.00001 0.00001 2.64840 R91 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R92 2.62313 0.00000 0.00000 0.00000 0.00000 2.62314 R93 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R94 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R95 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R96 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R97 2.66800 -0.00000 0.00000 -0.00001 -0.00001 2.66800 R98 2.63883 -0.00000 0.00000 -0.00001 -0.00001 2.63882 R99 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R100 2.62629 -0.00000 0.00000 -0.00001 -0.00001 2.62628 R101 2.04254 0.00000 0.00000 -0.00000 -0.00000 2.04254 R102 2.64846 -0.00000 0.00000 0.00000 0.00000 2.64846 R103 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R104 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R105 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R106 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 A1 2.07966 0.00000 0.00000 0.00001 0.00001 2.07967 A2 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10355 A3 2.09996 0.00000 0.00000 -0.00001 -0.00001 2.09994 A4 2.09004 -0.00000 0.00000 -0.00002 -0.00002 2.09002 A5 2.12684 -0.00000 0.00000 -0.00002 -0.00002 2.12682 A6 2.06602 0.00001 0.00000 0.00003 0.00003 2.06605 A7 2.11669 0.00000 0.00000 0.00001 0.00001 2.11670 A8 2.09289 0.00000 0.00000 0.00001 0.00001 2.09291 A9 2.07205 -0.00000 0.00000 -0.00003 -0.00003 2.07203 A10 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A11 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A12 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A13 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0.00000 -0.00003 -0.00003 0.00251 D201 3.12861 -0.00000 0.00000 0.00001 0.00001 3.12862 D202 -0.01072 0.00000 0.00000 0.00001 0.00001 -0.01071 D203 -0.00540 0.00000 0.00000 0.00001 0.00001 -0.00539 D204 3.13845 0.00000 0.00000 0.00001 0.00001 3.13847 D205 3.12338 -0.00000 0.00000 -0.00006 -0.00006 3.12332 D206 -0.01853 -0.00000 0.00000 -0.00009 -0.00009 -0.01862 D207 0.00286 0.00000 0.00000 0.00002 0.00002 0.00288 D208 -3.13904 -0.00000 0.00000 -0.00002 -0.00002 -3.13905 D209 -0.00543 0.00000 0.00000 0.00001 0.00001 -0.00542 D210 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13682 D211 3.13647 0.00000 0.00000 0.00004 0.00004 3.13651 D212 -0.00445 0.00000 0.00000 0.00002 0.00002 -0.00444 D213 0.00261 -0.00000 0.00000 -0.00003 -0.00003 0.00259 D214 -3.13968 -0.00000 0.00000 -0.00002 -0.00002 -3.13969 D215 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D216 0.00125 0.00000 0.00000 0.00001 0.00001 0.00125 D217 0.00293 0.00000 0.00000 0.00002 0.00002 0.00294 D218 -3.14094 0.00000 0.00000 0.00001 0.00001 -3.14092 D219 -3.13797 0.00000 0.00000 0.00001 0.00001 -3.13796 D220 0.00135 -0.00000 0.00000 0.00000 0.00000 0.00136 D221 0.03668 -0.00000 0.00000 -0.00005 -0.00005 0.03662 D222 3.13587 -0.00000 0.00000 -0.00005 -0.00005 3.13582 D223 -3.09675 -0.00000 0.00000 -0.00000 -0.00000 -3.09676 D224 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D225 -3.13760 0.00000 0.00000 0.00004 0.00004 -3.13755 D226 0.03970 -0.00000 0.00000 0.00002 0.00002 0.03972 D227 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D228 -3.11014 -0.00000 0.00000 -0.00002 -0.00002 -3.11017 D229 3.11704 -0.00000 0.00000 -0.00003 -0.00003 3.11701 D230 -0.01811 -0.00000 0.00000 -0.00003 -0.00003 -0.01813 D231 0.02250 -0.00000 0.00000 -0.00003 -0.00003 0.02247 D232 -3.11264 -0.00000 0.00000 -0.00003 -0.00003 -3.11267 D233 -3.12482 0.00000 0.00000 0.00001 0.00001 -3.12481 D234 0.00026 -0.00000 0.00000 0.00001 0.00001 0.00026 D235 -0.02155 0.00000 0.00000 0.00001 0.00001 -0.02153 D236 3.10353 0.00000 0.00000 0.00001 0.00001 3.10353 D237 -0.00804 0.00000 0.00000 0.00002 0.00002 -0.00802 D238 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D239 3.12718 0.00000 0.00000 0.00001 0.00001 3.12720 D240 -0.01125 0.00000 0.00000 0.00001 0.00001 -0.01124 D241 -0.00755 0.00000 0.00000 0.00001 0.00001 -0.00754 D242 3.14136 -0.00000 0.00000 -0.00002 -0.00002 3.14134 D243 3.13086 0.00000 0.00000 0.00002 0.00002 3.13088 D244 -0.00342 0.00000 0.00000 -0.00001 -0.00001 -0.00342 D245 0.00875 -0.00000 0.00000 -0.00004 -0.00004 0.00872 D246 -3.12703 -0.00000 0.00000 -0.00001 -0.00001 -3.12703 D247 -3.14018 -0.00000 0.00000 -0.00001 -0.00001 -3.14018 D248 0.00723 0.00000 0.00000 0.00002 0.00002 0.00725 D249 0.00541 0.00000 0.00000 0.00002 0.00002 0.00543 D250 -3.11453 0.00000 0.00000 0.00003 0.00003 -3.11450 D251 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D252 0.02126 -0.00000 0.00000 0.00000 0.00000 0.02127 D253 -0.00283 0.00000 0.00000 -0.00001 -0.00001 -0.00284 D254 3.12549 0.00000 0.00000 0.00004 0.00004 3.12553 D255 3.11908 -0.00000 0.00000 -0.00001 -0.00001 3.11907 D256 -0.03578 0.00000 0.00000 0.00003 0.00003 -0.03575 D257 0.00437 -0.00000 0.00000 0.00001 0.00001 0.00438 D258 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D259 -3.12608 -0.00000 0.00000 -0.00003 -0.00003 -3.12611 D260 -0.01672 0.00000 0.00000 -0.00001 -0.00001 -0.01673 D261 -3.12370 -0.00000 0.00000 -0.00004 -0.00004 -3.12375 D262 0.01382 -0.00000 0.00000 -0.00004 -0.00004 0.01378 D263 0.00328 -0.00000 0.00000 0.00001 0.00001 0.00330 D264 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14083 D265 3.12032 0.00000 0.00000 0.00003 0.00003 3.12035 D266 -0.01393 0.00000 0.00000 0.00003 0.00003 -0.01391 D267 0.01835 -0.00000 0.00000 0.00000 0.00000 0.01835 D268 -3.11591 -0.00000 0.00000 0.00001 0.00001 -3.11591 D269 -0.00712 0.00000 0.00000 0.00001 0.00001 -0.00711 D270 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13767 D271 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D272 -0.01117 0.00000 0.00000 -0.00001 -0.00001 -0.01118 D273 -0.00588 0.00000 0.00000 -0.00002 -0.00002 -0.00590 D274 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D275 3.13249 0.00000 0.00000 0.00000 0.00000 3.13249 D276 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D277 0.00771 -0.00000 0.00000 0.00000 0.00000 0.00772 D278 -3.12980 -0.00000 0.00000 0.00000 0.00000 -3.12980 D279 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D280 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.989103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,74) 1.4131 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,53) 1.4107 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,51) 1.4303 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,30) 1.4111 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4076 -DE/DX = 0.0 ! ! R11 R(5,28) 1.4302 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4104 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4071 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4051 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4115 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3899 -DE/DX = 0.0 ! ! R18 R(9,27) 1.0822 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4015 -DE/DX = 0.0 ! ! R20 R(10,26) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3882 -DE/DX = 0.0 ! ! R22 R(11,25) 1.0834 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3963 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4468 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4115 -DE/DX = 0.0 ! ! R27 R(14,19) 1.3962 -DE/DX = 0.0 ! ! R28 R(15,16) 1.39 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R30 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4014 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0836 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3886 -DE/DX = 0.0 ! ! R34 R(18,21) 1.0835 -DE/DX = 0.0 ! ! R35 R(19,20) 1.0838 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1515 -DE/DX = 0.0 ! ! R37 R(30,31) 1.4014 -DE/DX = 0.0 ! ! R38 R(30,38) 1.4015 -DE/DX = 0.0 ! ! R39 R(31,32) 1.391 -DE/DX = 0.0 ! ! R40 R(31,36) 1.4127 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3902 -DE/DX = 0.0 ! ! R42 R(32,50) 1.0827 -DE/DX = 0.0 ! ! R43 R(33,34) 1.402 -DE/DX = 0.0 ! ! R44 R(33,49) 1.0837 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3888 -DE/DX = 0.0 ! ! R46 R(34,48) 1.0834 -DE/DX = 0.0 ! ! R47 R(35,36) 1.3965 -DE/DX = 0.0 ! ! R48 R(35,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(36,37) 1.4478 -DE/DX = 0.0 ! ! R50 R(37,38) 1.4125 -DE/DX = 0.0 ! ! R51 R(37,42) 1.3965 -DE/DX = 0.0 ! ! R52 R(38,39) 1.3911 -DE/DX = 0.0 ! ! R53 R(39,40) 1.3902 -DE/DX = 0.0 ! ! R54 R(39,46) 1.0827 -DE/DX = 0.0 ! ! R55 R(40,41) 1.402 -DE/DX = 0.0 ! ! R56 R(40,45) 1.0837 -DE/DX = 0.0 ! ! R57 R(41,42) 1.3888 -DE/DX = 0.0 ! ! R58 R(41,44) 1.0834 -DE/DX = 0.0 ! ! R59 R(42,43) 1.0838 -DE/DX = 0.0 ! ! R60 R(51,52) 1.1515 -DE/DX = 0.0 ! ! R61 R(53,54) 1.4051 -DE/DX = 0.0 ! ! R62 R(53,61) 1.4073 -DE/DX = 0.0 ! ! R63 R(54,55) 1.3898 -DE/DX = 0.0 ! ! R64 R(54,59) 1.4117 -DE/DX = 0.0 ! ! R65 R(55,56) 1.3901 -DE/DX = 0.0 ! ! R66 R(55,73) 1.0809 -DE/DX = 0.0 ! ! R67 R(56,57) 1.4014 -DE/DX = 0.0 ! ! R68 R(56,72) 1.0837 -DE/DX = 0.0 ! ! R69 R(57,58) 1.3886 -DE/DX = 0.0 ! ! R70 R(57,71) 1.0835 -DE/DX = 0.0 ! ! R71 R(58,59) 1.3961 -DE/DX = 0.0 ! ! R72 R(58,70) 1.0838 -DE/DX = 0.0 ! ! R73 R(59,60) 1.4467 -DE/DX = 0.0 ! ! R74 R(60,61) 1.4112 -DE/DX = 0.0 ! ! R75 R(60,65) 1.3963 -DE/DX = 0.0 ! ! R76 R(61,62) 1.3915 -DE/DX = 0.0 ! ! R77 R(62,63) 1.39 -DE/DX = 0.0 ! ! R78 R(62,69) 1.0823 -DE/DX = 0.0 ! ! R79 R(63,64) 1.4015 -DE/DX = 0.0 ! ! R80 R(63,68) 1.0837 -DE/DX = 0.0 ! ! R81 R(64,65) 1.3883 -DE/DX = 0.0 ! ! R82 R(64,67) 1.0834 -DE/DX = 0.0 ! ! R83 R(65,66) 1.0838 -DE/DX = 0.0 ! ! R84 R(74,75) 1.4064 -DE/DX = 0.0 ! ! R85 R(74,82) 1.4058 -DE/DX = 0.0 ! ! R86 R(75,76) 1.391 -DE/DX = 0.0 ! ! R87 R(75,80) 1.4115 -DE/DX = 0.0 ! ! R88 R(76,77) 1.3898 -DE/DX = 0.0 ! ! R89 R(76,94) 1.0811 -DE/DX = 0.0 ! ! R90 R(77,78) 1.4015 -DE/DX = 0.0 ! ! R91 R(77,93) 1.0837 -DE/DX = 0.0 ! ! R92 R(78,79) 1.3881 -DE/DX = 0.0 ! ! R93 R(78,92) 1.0835 -DE/DX = 0.0 ! ! R94 R(79,80) 1.3964 -DE/DX = 0.0 ! ! R95 R(79,91) 1.0839 -DE/DX = 0.0 ! ! R96 R(80,81) 1.4457 -DE/DX = 0.0 ! ! R97 R(81,82) 1.4118 -DE/DX = 0.0 ! ! R98 R(81,86) 1.3964 -DE/DX = 0.0 ! ! R99 R(82,83) 1.3906 -DE/DX = 0.0 ! ! R100 R(83,84) 1.3898 -DE/DX = 0.0 ! ! R101 R(83,90) 1.0809 -DE/DX = 0.0 ! ! R102 R(84,85) 1.4015 -DE/DX = 0.0 ! ! R103 R(84,89) 1.0837 -DE/DX = 0.0 ! ! R104 R(85,86) 1.3881 -DE/DX = 0.0 ! ! R105 R(85,88) 1.0835 -DE/DX = 0.0 ! ! R106 R(86,87) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1557 -DE/DX = 0.0 ! ! A2 A(2,1,74) 120.5241 -DE/DX = 0.0 ! ! A3 A(6,1,74) 120.3186 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7504 -DE/DX = 0.0 ! ! A5 A(1,2,53) 121.8588 -DE/DX = 0.0 ! ! A6 A(3,2,53) 118.3741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2774 -DE/DX = 0.0 ! ! A8 A(2,3,51) 119.914 -DE/DX = 0.0 ! ! A9 A(4,3,51) 118.72 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6914 -DE/DX = 0.0 ! ! A11 A(3,4,30) 120.6871 -DE/DX = 0.0 ! ! A12 A(5,4,30) 120.6215 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.2124 -DE/DX = 0.0 ! ! A14 A(4,5,28) 118.7251 -DE/DX = 0.0 ! ! A15 A(6,5,28) 119.975 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8396 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5753 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5465 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.01 -DE/DX = 0.0 ! ! A20 A(6,7,15) 125.4254 -DE/DX = 0.0 ! ! A21 A(8,7,15) 108.1895 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.5897 -DE/DX = 0.0 ! ! A23 A(7,8,13) 108.7087 -DE/DX = 0.0 ! ! A24 A(9,8,13) 121.693 -DE/DX = 0.0 ! ! A25 A(8,9,10) 117.6968 -DE/DX = 0.0 ! ! A26 A(8,9,27) 121.6686 -DE/DX = 0.0 ! ! A27 A(10,9,27) 120.6346 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.3873 -DE/DX = 0.0 ! ! A29 A(9,10,26) 119.0719 -DE/DX = 0.0 ! ! A30 A(11,10,26) 119.5408 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.608 -DE/DX = 0.0 ! ! A32 A(10,11,25) 119.5363 -DE/DX = 0.0 ! ! A33 A(12,11,25) 119.8557 -DE/DX = 0.0 ! ! A34 A(11,12,13) 119.0218 -DE/DX = 0.0 ! ! A35 A(11,12,24) 120.6023 -DE/DX = 0.0 ! ! A36 A(13,12,24) 120.3757 -DE/DX = 0.0 ! ! A37 A(8,13,12) 119.5916 -DE/DX = 0.0 ! ! A38 A(8,13,14) 107.1551 -DE/DX = 0.0 ! ! A39 A(12,13,14) 133.2518 -DE/DX = 0.0 ! ! A40 A(13,14,15) 107.0863 -DE/DX = 0.0 ! ! A41 A(13,14,19) 133.3836 -DE/DX = 0.0 ! ! A42 A(15,14,19) 119.4983 -DE/DX = 0.0 ! ! A43 A(7,15,14) 108.8144 -DE/DX = 0.0 ! ! A44 A(7,15,16) 129.2897 -DE/DX = 0.0 ! ! A45 A(14,15,16) 121.8307 -DE/DX = 0.0 ! ! A46 A(15,16,17) 117.6494 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.4589 -DE/DX = 0.0 ! ! A48 A(17,16,23) 120.8915 -DE/DX = 0.0 ! ! A49 A(16,17,18) 121.3417 -DE/DX = 0.0 ! ! A50 A(16,17,22) 119.1185 -DE/DX = 0.0 ! ! A51 A(18,17,22) 119.5396 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.6563 -DE/DX = 0.0 ! ! A53 A(17,18,21) 119.5247 -DE/DX = 0.0 ! ! A54 A(19,18,21) 119.8155 -DE/DX = 0.0 ! ! A55 A(14,19,18) 118.9931 -DE/DX = 0.0 ! ! A56 A(14,19,20) 120.4185 -DE/DX = 0.0 ! ! A57 A(18,19,20) 120.5854 -DE/DX = 0.0 ! ! A58 A(4,30,31) 125.8208 -DE/DX = 0.0 ! ! A59 A(4,30,38) 125.5718 -DE/DX = 0.0 ! ! A60 A(31,30,38) 108.607 -DE/DX = 0.0 ! ! A61 A(30,31,32) 129.261 -DE/DX = 0.0 ! ! A62 A(30,31,36) 108.6397 -DE/DX = 0.0 ! ! A63 A(32,31,36) 122.0936 -DE/DX = 0.0 ! ! A64 A(31,32,33) 117.4655 -DE/DX = 0.0 ! ! A65 A(31,32,50) 121.5605 -DE/DX = 0.0 ! ! A66 A(33,32,50) 120.9739 -DE/DX = 0.0 ! ! A67 A(32,33,34) 121.3606 -DE/DX = 0.0 ! ! A68 A(32,33,49) 119.1435 -DE/DX = 0.0 ! ! A69 A(34,33,49) 119.4958 -DE/DX = 0.0 ! ! A70 A(33,34,35) 120.7531 -DE/DX = 0.0 ! ! A71 A(33,34,48) 119.4794 -DE/DX = 0.0 ! ! A72 A(35,34,48) 119.7673 -DE/DX = 0.0 ! ! A73 A(34,35,36) 119.0124 -DE/DX = 0.0 ! ! A74 A(34,35,47) 120.5371 -DE/DX = 0.0 ! ! A75 A(36,35,47) 120.4504 -DE/DX = 0.0 ! ! A76 A(31,36,35) 119.3128 -DE/DX = 0.0 ! ! A77 A(31,36,37) 107.0572 -DE/DX = 0.0 ! ! A78 A(35,36,37) 133.6291 -DE/DX = 0.0 ! ! A79 A(36,37,38) 107.0483 -DE/DX = 0.0 ! ! A80 A(36,37,42) 133.6444 -DE/DX = 0.0 ! ! A81 A(38,37,42) 119.3067 -DE/DX = 0.0 ! ! A82 A(30,38,37) 108.6476 -DE/DX = 0.0 ! ! A83 A(30,38,39) 129.2433 -DE/DX = 0.0 ! ! A84 A(37,38,39) 122.1038 -DE/DX = 0.0 ! ! A85 A(38,39,40) 117.4616 -DE/DX = 0.0 ! ! A86 A(38,39,46) 121.551 -DE/DX = 0.0 ! ! A87 A(40,39,46) 120.9874 -DE/DX = 0.0 ! ! A88 A(39,40,41) 121.3558 -DE/DX = 0.0 ! ! A89 A(39,40,45) 119.1449 -DE/DX = 0.0 ! ! A90 A(41,40,45) 119.4993 -DE/DX = 0.0 ! ! A91 A(40,41,42) 120.7577 -DE/DX = 0.0 ! ! A92 A(40,41,44) 119.4747 -DE/DX = 0.0 ! ! A93 A(42,41,44) 119.7675 -DE/DX = 0.0 ! ! A94 A(37,42,41) 119.0128 -DE/DX = 0.0 ! ! A95 A(37,42,43) 120.4531 -DE/DX = 0.0 ! ! A96 A(41,42,43) 120.534 -DE/DX = 0.0 ! ! A97 A(2,53,54) 126.0969 -DE/DX = 0.0 ! ! A98 A(2,53,61) 125.3823 -DE/DX = 0.0 ! ! A99 A(54,53,61) 108.1717 -DE/DX = 0.0 ! ! A100 A(53,54,55) 129.365 -DE/DX = 0.0 ! ! A101 A(53,54,59) 108.801 -DE/DX = 0.0 ! ! A102 A(55,54,59) 121.772 -DE/DX = 0.0 ! ! A103 A(54,55,56) 117.696 -DE/DX = 0.0 ! ! A104 A(54,55,73) 121.4209 -DE/DX = 0.0 ! ! A105 A(56,55,73) 120.883 -DE/DX = 0.0 ! ! A106 A(55,56,57) 121.3391 -DE/DX = 0.0 ! ! A107 A(55,56,72) 119.1077 -DE/DX = 0.0 ! ! A108 A(57,56,72) 119.5529 -DE/DX = 0.0 ! ! A109 A(56,57,58) 120.6376 -DE/DX = 0.0 ! ! A110 A(56,57,71) 119.5369 -DE/DX = 0.0 ! ! A111 A(58,57,71) 119.8221 -DE/DX = 0.0 ! ! A112 A(57,58,59) 118.9995 -DE/DX = 0.0 ! ! A113 A(57,58,70) 120.5858 -DE/DX = 0.0 ! ! A114 A(59,58,70) 120.4117 -DE/DX = 0.0 ! ! A115 A(54,59,58) 119.527 -DE/DX = 0.0 ! ! A116 A(54,59,60) 107.1111 -DE/DX = 0.0 ! ! A117 A(58,59,60) 133.3317 -DE/DX = 0.0 ! ! A118 A(59,60,61) 107.1321 -DE/DX = 0.0 ! ! A119 A(59,60,65) 133.2714 -DE/DX = 0.0 ! ! A120 A(61,60,65) 119.5954 -DE/DX = 0.0 ! ! A121 A(53,61,60) 108.7415 -DE/DX = 0.0 ! ! A122 A(53,61,62) 129.5461 -DE/DX = 0.0 ! ! A123 A(60,61,62) 121.7036 -DE/DX = 0.0 ! ! A124 A(61,62,63) 117.6876 -DE/DX = 0.0 ! ! A125 A(61,62,69) 121.7134 -DE/DX = 0.0 ! ! A126 A(63,62,69) 120.599 -DE/DX = 0.0 ! ! A127 A(62,63,64) 121.3872 -DE/DX = 0.0 ! ! A128 A(62,63,68) 119.0748 -DE/DX = 0.0 ! ! A129 A(64,63,68) 119.5379 -DE/DX = 0.0 ! ! A130 A(63,64,65) 120.6071 -DE/DX = 0.0 ! ! A131 A(63,64,67) 119.5354 -DE/DX = 0.0 ! ! A132 A(65,64,67) 119.8574 -DE/DX = 0.0 ! ! A133 A(60,65,64) 119.0179 -DE/DX = 0.0 ! ! A134 A(60,65,66) 120.3794 -DE/DX = 0.0 ! ! A135 A(64,65,66) 120.6025 -DE/DX = 0.0 ! ! A136 A(1,74,75) 125.5565 -DE/DX = 0.0 ! ! A137 A(1,74,82) 126.3802 -DE/DX = 0.0 ! ! A138 A(75,74,82) 108.0615 -DE/DX = 0.0 ! ! A139 A(74,75,76) 129.5853 -DE/DX = 0.0 ! ! A140 A(74,75,80) 108.873 -DE/DX = 0.0 ! ! A141 A(76,75,80) 121.4977 -DE/DX = 0.0 ! ! A142 A(75,76,77) 117.8382 -DE/DX = 0.0 ! ! A143 A(75,76,94) 121.6269 -DE/DX = 0.0 ! ! A144 A(77,76,94) 120.5339 -DE/DX = 0.0 ! ! A145 A(76,77,78) 121.3856 -DE/DX = 0.0 ! ! A146 A(76,77,93) 119.072 -DE/DX = 0.0 ! ! A147 A(78,77,93) 119.5422 -DE/DX = 0.0 ! ! A148 A(77,78,79) 120.5302 -DE/DX = 0.0 ! ! A149 A(77,78,92) 119.5733 -DE/DX = 0.0 ! ! A150 A(79,78,92) 119.8951 -DE/DX = 0.0 ! ! A151 A(78,79,80) 119.0317 -DE/DX = 0.0 ! ! A152 A(78,79,91) 120.5981 -DE/DX = 0.0 ! ! A153 A(80,79,91) 120.3694 -DE/DX = 0.0 ! ! A154 A(75,80,79) 119.7031 -DE/DX = 0.0 ! ! A155 A(75,80,81) 107.0927 -DE/DX = 0.0 ! ! A156 A(79,80,81) 133.1952 -DE/DX = 0.0 ! ! A157 A(80,81,82) 107.1124 -DE/DX = 0.0 ! ! A158 A(80,81,86) 133.157 -DE/DX = 0.0 ! ! A159 A(82,81,86) 119.7266 -DE/DX = 0.0 ! ! A160 A(74,82,81) 108.8598 -DE/DX = 0.0 ! ! A161 A(74,82,83) 129.64 -DE/DX = 0.0 ! ! A162 A(81,82,83) 121.469 -DE/DX = 0.0 ! ! A163 A(82,83,84) 117.8614 -DE/DX = 0.0 ! ! A164 A(82,83,90) 121.5652 -DE/DX = 0.0 ! ! A165 A(84,83,90) 120.5721 -DE/DX = 0.0 ! ! A166 A(83,84,85) 121.3921 -DE/DX = 0.0 ! ! A167 A(83,84,89) 119.0538 -DE/DX = 0.0 ! ! A168 A(85,84,89) 119.5538 -DE/DX = 0.0 ! ! A169 A(84,85,86) 120.5224 -DE/DX = 0.0 ! ! A170 A(84,85,88) 119.5801 -DE/DX = 0.0 ! ! A171 A(86,85,88) 119.8967 -DE/DX = 0.0 ! ! A172 A(81,86,85) 119.0197 -DE/DX = 0.0 ! ! A173 A(81,86,87) 120.3748 -DE/DX = 0.0 ! ! A174 A(85,86,87) 120.605 -DE/DX = 0.0 ! ! A175 L(5,28,29,8,-1) 180.9488 -DE/DX = 0.0 ! ! A176 L(3,51,52,31,-1) 179.9085 -DE/DX = 0.0 ! ! A177 L(5,28,29,8,-2) 179.0483 -DE/DX = 0.0 ! ! A178 L(3,51,52,31,-2) 181.3907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.088 -DE/DX = 0.0 ! ! D2 D(6,1,2,53) 179.4261 -DE/DX = 0.0 ! ! D3 D(74,1,2,3) 177.4519 -DE/DX = 0.0 ! ! D4 D(74,1,2,53) -1.034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2682 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -177.9724 -DE/DX = 0.0 ! ! D7 D(74,1,6,5) -179.809 -DE/DX = 0.0 ! ! D8 D(74,1,6,7) 2.4868 -DE/DX = 0.0 ! ! D9 D(2,1,74,75) -112.7736 -DE/DX = 0.0 ! ! D10 D(2,1,74,82) 66.674 -DE/DX = 0.0 ! ! D11 D(6,1,74,75) 66.7609 -DE/DX = 0.0 ! ! D12 D(6,1,74,82) -113.7916 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.614 -DE/DX = 0.0 ! ! D14 D(1,2,3,51) -173.9194 -DE/DX = 0.0 ! ! D15 D(53,2,3,4) -178.8476 -DE/DX = 0.0 ! ! D16 D(53,2,3,51) 4.619 -DE/DX = 0.0 ! ! D17 D(1,2,53,54) 71.3131 -DE/DX = 0.0 ! ! D18 D(1,2,53,61) -116.284 -DE/DX = 0.0 ! ! D19 D(3,2,53,54) -107.1929 -DE/DX = 0.0 ! ! D20 D(3,2,53,61) 65.21 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.7046 -DE/DX = 0.0 ! ! D22 D(2,3,4,30) 179.2886 -DE/DX = 0.0 ! ! D23 D(51,3,4,5) 175.8692 -DE/DX = 0.0 ! ! D24 D(51,3,4,30) -4.1377 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -1.7172 -DE/DX = 0.0 ! ! D26 D(3,4,5,28) 174.8808 -DE/DX = 0.0 ! ! D27 D(30,4,5,6) 178.2896 -DE/DX = 0.0 ! ! D28 D(30,4,5,28) -5.1123 -DE/DX = 0.0 ! ! D29 D(3,4,30,31) -79.8814 -DE/DX = 0.0 ! ! D30 D(3,4,30,38) 100.3558 -DE/DX = 0.0 ! ! D31 D(5,4,30,31) 100.1116 -DE/DX = 0.0 ! ! D32 D(5,4,30,38) -79.6512 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.2091 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 179.9826 -DE/DX = 0.0 ! ! D35 D(28,5,6,1) -174.3468 -DE/DX = 0.0 ! ! D36 D(28,5,6,7) 3.4266 -DE/DX = 0.0 ! ! D37 D(1,6,7,8) -116.8925 -DE/DX = 0.0 ! ! D38 D(1,6,7,15) 70.9806 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 65.3745 -DE/DX = 0.0 ! ! D40 D(5,6,7,15) -106.7524 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 5.6156 -DE/DX = 0.0 ! ! D42 D(6,7,8,13) -175.4523 -DE/DX = 0.0 ! ! D43 D(15,7,8,9) 178.8683 -DE/DX = 0.0 ! ! D44 D(15,7,8,13) -2.1997 -DE/DX = 0.0 ! ! D45 D(6,7,15,14) 175.3292 -DE/DX = 0.0 ! ! D46 D(6,7,15,16) -1.727 -DE/DX = 0.0 ! ! D47 D(8,7,15,14) 2.0271 -DE/DX = 0.0 ! ! D48 D(8,7,15,16) -175.0292 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 178.9744 -DE/DX = 0.0 ! ! D50 D(7,8,9,27) -0.9985 -DE/DX = 0.0 ! ! D51 D(13,8,9,10) 0.1632 -DE/DX = 0.0 ! ! D52 D(13,8,9,27) -179.8097 -DE/DX = 0.0 ! ! D53 D(7,8,13,12) -178.8547 -DE/DX = 0.0 ! ! D54 D(7,8,13,14) 1.5175 -DE/DX = 0.0 ! ! D55 D(9,8,13,12) 0.1781 -DE/DX = 0.0 ! ! D56 D(9,8,13,14) -179.4497 -DE/DX = 0.0 ! ! D57 D(8,9,10,11) -0.3402 -DE/DX = 0.0 ! ! D58 D(8,9,10,26) 179.7314 -DE/DX = 0.0 ! ! D59 D(27,9,10,11) 179.633 -DE/DX = 0.0 ! ! D60 D(27,9,10,26) -0.2954 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) 0.1773 -DE/DX = 0.0 ! ! D62 D(9,10,11,25) -179.8459 -DE/DX = 0.0 ! ! D63 D(26,10,11,12) -179.8946 -DE/DX = 0.0 ! ! D64 D(26,10,11,25) 0.0822 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.1727 -DE/DX = 0.0 ! ! D66 D(10,11,12,24) -179.9666 -DE/DX = 0.0 ! ! D67 D(25,11,12,13) -179.804 -DE/DX = 0.0 ! ! D68 D(25,11,12,24) 0.0567 -DE/DX = 0.0 ! ! D69 D(11,12,13,8) -0.3438 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 179.1679 -DE/DX = 0.0 ! ! D71 D(24,12,13,8) 179.7952 -DE/DX = 0.0 ! ! D72 D(24,12,13,14) -0.6931 -DE/DX = 0.0 ! ! D73 D(8,13,14,15) -0.2721 -DE/DX = 0.0 ! ! D74 D(8,13,14,19) 177.5913 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -179.8278 -DE/DX = 0.0 ! ! D76 D(12,13,14,19) -1.9643 -DE/DX = 0.0 ! ! D77 D(13,14,15,7) -1.0759 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 176.2427 -DE/DX = 0.0 ! ! D79 D(19,14,15,7) -179.2919 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) -1.9734 -DE/DX = 0.0 ! ! D81 D(13,14,19,18) -176.9583 -DE/DX = 0.0 ! ! D82 D(13,14,19,20) 2.4171 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.6952 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) -179.9294 -DE/DX = 0.0 ! ! D85 D(7,15,16,17) 178.5569 -DE/DX = 0.0 ! ! D86 D(7,15,16,23) -1.2842 -DE/DX = 0.0 ! ! D87 D(14,15,16,17) 1.8369 -DE/DX = 0.0 ! ! D88 D(14,15,16,23) -178.0041 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) -0.4833 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) 179.7109 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.3587 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.4471 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) -0.7403 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) 179.9432 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.0647 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.2518 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) 0.6195 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -178.7548 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.934 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.5597 -DE/DX = 0.0 ! ! D101 D(4,30,31,32) -0.6695 -DE/DX = 0.0 ! ! D102 D(4,30,31,36) -179.7992 -DE/DX = 0.0 ! ! D103 D(38,30,31,32) 179.1269 -DE/DX = 0.0 ! ! D104 D(38,30,31,36) -0.0028 -DE/DX = 0.0 ! ! D105 D(4,30,38,37) 179.8675 -DE/DX = 0.0 ! ! D106 D(4,30,38,39) -0.97 -DE/DX = 0.0 ! ! D107 D(31,30,38,37) 0.0704 -DE/DX = 0.0 ! ! D108 D(31,30,38,39) 179.233 -DE/DX = 0.0 ! ! D109 D(30,31,32,33) -179.5232 -DE/DX = 0.0 ! ! D110 D(30,31,32,50) 0.4042 -DE/DX = 0.0 ! ! D111 D(36,31,32,33) -0.4965 -DE/DX = 0.0 ! ! D112 D(36,31,32,50) 179.4309 -DE/DX = 0.0 ! ! D113 D(30,31,36,35) 179.6496 -DE/DX = 0.0 ! ! D114 D(30,31,36,37) -0.0636 -DE/DX = 0.0 ! ! D115 D(32,31,36,35) 0.445 -DE/DX = 0.0 ! ! D116 D(32,31,36,37) -179.2683 -DE/DX = 0.0 ! ! D117 D(31,32,33,34) 0.2087 -DE/DX = 0.0 ! ! D118 D(31,32,33,49) -179.8947 -DE/DX = 0.0 ! ! D119 D(50,32,33,34) -179.7191 -DE/DX = 0.0 ! ! D120 D(50,32,33,49) 0.1775 -DE/DX = 0.0 ! ! D121 D(32,33,34,35) 0.13 -DE/DX = 0.0 ! ! D122 D(32,33,34,48) 179.9793 -DE/DX = 0.0 ! ! D123 D(49,33,34,35) -179.7662 -DE/DX = 0.0 ! ! D124 D(49,33,34,48) 0.083 -DE/DX = 0.0 ! ! D125 D(33,34,35,36) -0.188 -DE/DX = 0.0 ! ! D126 D(33,34,35,47) 179.7002 -DE/DX = 0.0 ! ! D127 D(48,34,35,36) 179.9632 -DE/DX = 0.0 ! ! D128 D(48,34,35,47) -0.1486 -DE/DX = 0.0 ! ! D129 D(34,35,36,31) -0.0902 -DE/DX = 0.0 ! ! D130 D(34,35,36,37) 179.5311 -DE/DX = 0.0 ! ! D131 D(47,35,36,31) -179.9785 -DE/DX = 0.0 ! ! D132 D(47,35,36,37) -0.3572 -DE/DX = 0.0 ! ! D133 D(31,36,37,38) 0.1053 -DE/DX = 0.0 ! ! D134 D(31,36,37,42) -179.6035 -DE/DX = 0.0 ! ! D135 D(35,36,37,38) -179.5493 -DE/DX = 0.0 ! ! D136 D(35,36,37,42) 0.7419 -DE/DX = 0.0 ! ! D137 D(36,37,38,30) -0.1083 -DE/DX = 0.0 ! ! D138 D(36,37,38,39) -179.3427 -DE/DX = 0.0 ! ! D139 D(42,37,38,30) 179.65 -DE/DX = 0.0 ! ! D140 D(42,37,38,39) 0.4157 -DE/DX = 0.0 ! ! D141 D(36,37,42,41) 179.6045 -DE/DX = 0.0 ! ! D142 D(36,37,42,43) -0.3016 -DE/DX = 0.0 ! ! D143 D(38,37,42,41) -0.0762 -DE/DX = 0.0 ! ! D144 D(38,37,42,43) -179.9823 -DE/DX = 0.0 ! ! D145 D(30,38,39,40) -179.5364 -DE/DX = 0.0 ! ! D146 D(30,38,39,46) 0.4088 -DE/DX = 0.0 ! ! D147 D(37,38,39,40) -0.4731 -DE/DX = 0.0 ! ! D148 D(37,38,39,46) 179.4721 -DE/DX = 0.0 ! ! D149 D(38,39,40,41) 0.2057 -DE/DX = 0.0 ! ! D150 D(38,39,40,45) -179.8915 -DE/DX = 0.0 ! ! D151 D(46,39,40,41) -179.7399 -DE/DX = 0.0 ! ! D152 D(46,39,40,45) 0.1629 -DE/DX = 0.0 ! ! D153 D(39,40,41,42) 0.1184 -DE/DX = 0.0 ! ! D154 D(39,40,41,44) 179.9809 -DE/DX = 0.0 ! ! D155 D(45,40,41,42) -179.784 -DE/DX = 0.0 ! ! D156 D(45,40,41,44) 0.0785 -DE/DX = 0.0 ! ! D157 D(40,41,42,37) -0.1822 -DE/DX = 0.0 ! ! D158 D(40,41,42,43) 179.7238 -DE/DX = 0.0 ! ! D159 D(44,41,42,37) 179.9557 -DE/DX = 0.0 ! ! D160 D(44,41,42,43) -0.1383 -DE/DX = 0.0 ! ! D161 D(2,53,54,55) -1.6896 -DE/DX = 0.0 ! ! D162 D(2,53,54,59) 175.4367 -DE/DX = 0.0 ! ! D163 D(61,53,54,55) -175.1756 -DE/DX = 0.0 ! ! D164 D(61,53,54,59) 1.9507 -DE/DX = 0.0 ! ! D165 D(2,53,61,60) -175.6617 -DE/DX = 0.0 ! ! D166 D(2,53,61,62) 5.4235 -DE/DX = 0.0 ! ! D167 D(54,53,61,60) -2.1173 -DE/DX = 0.0 ! ! D168 D(54,53,61,62) 178.9679 -DE/DX = 0.0 ! ! D169 D(53,54,55,56) 178.5773 -DE/DX = 0.0 ! ! D170 D(53,54,55,73) -1.3255 -DE/DX = 0.0 ! ! D171 D(59,54,55,56) 1.7775 -DE/DX = 0.0 ! ! D172 D(59,54,55,73) -178.1253 -DE/DX = 0.0 ! ! D173 D(53,54,59,58) -179.2992 -DE/DX = 0.0 ! ! D174 D(53,54,59,60) -1.0366 -DE/DX = 0.0 ! ! D175 D(55,54,59,58) -1.9124 -DE/DX = 0.0 ! ! D176 D(55,54,59,60) 176.3503 -DE/DX = 0.0 ! ! D177 D(54,55,56,57) -0.4692 -DE/DX = 0.0 ! ! D178 D(54,55,56,72) 179.7367 -DE/DX = 0.0 ! ! D179 D(73,55,56,57) 179.4342 -DE/DX = 0.0 ! ! D180 D(73,55,56,72) -0.36 -DE/DX = 0.0 ! ! D181 D(55,56,57,58) -0.7118 -DE/DX = 0.0 ! ! D182 D(55,56,57,71) 179.9541 -DE/DX = 0.0 ! ! D183 D(72,56,57,58) 179.0814 -DE/DX = 0.0 ! ! D184 D(72,56,57,71) -0.2527 -DE/DX = 0.0 ! ! D185 D(56,57,58,59) 0.592 -DE/DX = 0.0 ! ! D186 D(56,57,58,70) -178.7842 -DE/DX = 0.0 ! ! D187 D(71,57,58,59) 179.9242 -DE/DX = 0.0 ! ! D188 D(71,57,58,70) 0.548 -DE/DX = 0.0 ! ! D189 D(57,58,59,54) 0.68 -DE/DX = 0.0 ! ! D190 D(57,58,59,60) -177.037 -DE/DX = 0.0 ! ! D191 D(70,58,59,54) -179.9428 -DE/DX = 0.0 ! ! D192 D(70,58,59,60) 2.3402 -DE/DX = 0.0 ! ! D193 D(54,59,60,61) -0.2608 -DE/DX = 0.0 ! ! D194 D(54,59,60,65) -179.8654 -DE/DX = 0.0 ! ! D195 D(58,59,60,61) 177.6608 -DE/DX = 0.0 ! ! D196 D(58,59,60,65) -1.9438 -DE/DX = 0.0 ! ! D197 D(59,60,61,53) 1.4599 -DE/DX = 0.0 ! ! D198 D(59,60,61,62) -179.5236 -DE/DX = 0.0 ! ! D199 D(65,60,61,53) -178.8712 -DE/DX = 0.0 ! ! D200 D(65,60,61,62) 0.1453 -DE/DX = 0.0 ! ! D201 D(59,60,65,64) 179.2559 -DE/DX = 0.0 ! ! D202 D(59,60,65,66) -0.6144 -DE/DX = 0.0 ! ! D203 D(61,60,65,64) -0.3095 -DE/DX = 0.0 ! ! D204 D(61,60,65,66) 179.8202 -DE/DX = 0.0 ! ! D205 D(53,61,62,63) 178.9563 -DE/DX = 0.0 ! ! D206 D(53,61,62,69) -1.0615 -DE/DX = 0.0 ! ! D207 D(60,61,62,63) 0.1641 -DE/DX = 0.0 ! ! D208 D(60,61,62,69) -179.8536 -DE/DX = 0.0 ! ! D209 D(61,62,63,64) -0.311 -DE/DX = 0.0 ! ! D210 D(61,62,63,68) 179.7272 -DE/DX = 0.0 ! ! D211 D(69,62,63,64) 179.7065 -DE/DX = 0.0 ! ! D212 D(69,62,63,68) -0.2552 -DE/DX = 0.0 ! ! D213 D(62,63,64,65) 0.1497 -DE/DX = 0.0 ! ! D214 D(62,63,64,67) -179.8901 -DE/DX = 0.0 ! ! D215 D(68,63,64,65) -179.8887 -DE/DX = 0.0 ! ! D216 D(68,63,64,67) 0.0714 -DE/DX = 0.0 ! ! D217 D(63,64,65,60) 0.1677 -DE/DX = 0.0 ! ! D218 D(63,64,65,66) -179.9624 -DE/DX = 0.0 ! ! D219 D(67,64,65,60) -179.7923 -DE/DX = 0.0 ! ! D220 D(67,64,65,66) 0.0776 -DE/DX = 0.0 ! ! D221 D(1,74,75,76) 2.1013 -DE/DX = 0.0 ! ! D222 D(1,74,75,80) 179.672 -DE/DX = 0.0 ! ! D223 D(82,74,75,76) -177.4308 -DE/DX = 0.0 ! ! D224 D(82,74,75,80) 0.1398 -DE/DX = 0.0 ! ! D225 D(1,74,82,81) -179.7711 -DE/DX = 0.0 ! ! D226 D(1,74,82,83) 2.2745 -DE/DX = 0.0 ! ! D227 D(75,74,82,81) -0.2438 -DE/DX = 0.0 ! ! D228 D(75,74,82,83) -178.1982 -DE/DX = 0.0 ! ! D229 D(74,75,76,77) 178.5933 -DE/DX = 0.0 ! ! D230 D(74,75,76,94) -1.0374 -DE/DX = 0.0 ! ! D231 D(80,75,76,77) 1.2894 -DE/DX = 0.0 ! ! D232 D(80,75,76,94) -178.3413 -DE/DX = 0.0 ! ! D233 D(74,75,80,79) -179.0389 -DE/DX = 0.0 ! ! D234 D(74,75,80,81) 0.0147 -DE/DX = 0.0 ! ! D235 D(76,75,80,79) -1.2345 -DE/DX = 0.0 ! ! D236 D(76,75,80,81) 177.819 -DE/DX = 0.0 ! ! D237 D(75,76,77,78) -0.4605 -DE/DX = 0.0 ! ! D238 D(75,76,77,93) 179.7207 -DE/DX = 0.0 ! ! D239 D(94,76,77,78) 179.1744 -DE/DX = 0.0 ! ! D240 D(94,76,77,93) -0.6443 -DE/DX = 0.0 ! ! D241 D(76,77,78,79) -0.4328 -DE/DX = 0.0 ! ! D242 D(76,77,78,92) 179.9864 -DE/DX = 0.0 ! ! D243 D(93,77,78,79) 179.3851 -DE/DX = 0.0 ! ! D244 D(93,77,78,92) -0.1957 -DE/DX = 0.0 ! ! D245 D(77,78,79,80) 0.5015 -DE/DX = 0.0 ! ! D246 D(77,78,79,91) -179.1654 -DE/DX = 0.0 ! ! D247 D(92,78,79,80) -179.919 -DE/DX = 0.0 ! ! D248 D(92,78,79,91) 0.4141 -DE/DX = 0.0 ! ! D249 D(78,79,80,75) 0.3097 -DE/DX = 0.0 ! ! D250 D(78,79,80,81) -178.4493 -DE/DX = 0.0 ! ! D251 D(91,79,80,75) 179.9774 -DE/DX = 0.0 ! ! D252 D(91,79,80,81) 1.2184 -DE/DX = 0.0 ! ! D253 D(75,80,81,82) -0.1621 -DE/DX = 0.0 ! ! D254 D(75,80,81,86) 179.0776 -DE/DX = 0.0 ! ! D255 D(79,80,81,82) 178.7102 -DE/DX = 0.0 ! ! D256 D(79,80,81,86) -2.0501 -DE/DX = 0.0 ! ! D257 D(80,81,82,74) 0.2504 -DE/DX = 0.0 ! ! D258 D(80,81,82,83) 178.4036 -DE/DX = 0.0 ! ! D259 D(86,81,82,74) -179.1109 -DE/DX = 0.0 ! ! D260 D(86,81,82,83) -0.9578 -DE/DX = 0.0 ! ! D261 D(80,81,86,85) -178.9751 -DE/DX = 0.0 ! ! D262 D(80,81,86,87) 0.792 -DE/DX = 0.0 ! ! D263 D(82,81,86,85) 0.1882 -DE/DX = 0.0 ! ! D264 D(82,81,86,87) 179.9553 -DE/DX = 0.0 ! ! D265 D(74,82,83,84) 178.7814 -DE/DX = 0.0 ! ! D266 D(74,82,83,90) -0.7983 -DE/DX = 0.0 ! ! D267 D(81,82,83,84) 1.0512 -DE/DX = 0.0 ! ! D268 D(81,82,83,90) -178.5285 -DE/DX = 0.0 ! ! D269 D(82,83,84,85) -0.408 -DE/DX = 0.0 ! ! D270 D(82,83,84,89) 179.7759 -DE/DX = 0.0 ! ! D271 D(90,83,84,85) 179.1761 -DE/DX = 0.0 ! ! D272 D(90,83,84,89) -0.64 -DE/DX = 0.0 ! ! D273 D(83,84,85,86) -0.3369 -DE/DX = 0.0 ! ! D274 D(83,84,85,88) -179.9979 -DE/DX = 0.0 ! ! D275 D(89,84,85,86) 179.4783 -DE/DX = 0.0 ! ! D276 D(89,84,85,88) -0.1827 -DE/DX = 0.0 ! ! D277 D(84,85,86,81) 0.442 -DE/DX = 0.0 ! ! D278 D(84,85,86,87) -179.3245 -DE/DX = 0.0 ! ! D279 D(88,85,86,81) -179.8981 -DE/DX = 0.0 ! ! D280 D(88,85,86,87) 0.3354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662984 -0.006734 -0.004485 2 6 0 -0.041641 1.199068 -0.206793 3 6 0 -1.449547 1.190035 -0.231021 4 6 0 -2.171493 0.015321 -0.004442 5 6 0 -1.468671 -1.168388 0.234973 6 6 0 -0.061484 -1.198003 0.214973 7 7 0 0.590491 -2.423518 0.464643 8 6 0 0.533496 -3.571334 -0.347259 9 6 0 -0.059944 -3.747450 -1.593559 10 6 0 0.052616 -4.996883 -2.191898 11 6 0 0.744857 -6.044582 -1.569483 12 6 0 1.337553 -5.860779 -0.327649 13 6 0 1.231349 -4.616065 0.296075 14 6 0 1.701941 -4.098433 1.562517 15 6 0 1.279637 -2.754048 1.643728 16 6 0 1.503840 -1.982419 2.777989 17 6 0 2.199152 -2.568167 3.829610 18 6 0 2.650740 -3.892855 3.756773 19 6 0 2.400462 -4.665313 2.630267 20 1 0 2.732724 -5.695816 2.583311 21 1 0 3.190708 -4.319660 4.593548 22 1 0 2.391337 -1.986584 4.723540 23 1 0 1.149750 -0.962933 2.846052 24 1 0 1.873292 -6.670855 0.153330 25 1 0 0.816177 -7.005842 -2.064192 26 1 0 -0.404944 -5.159953 -3.160594 27 1 0 -0.592324 -2.945259 -2.087824 28 6 0 -2.203396 -2.346967 0.576290 29 7 0 -2.803409 -3.283773 0.873364 30 7 0 -3.582559 0.023481 -0.016859 31 6 0 -4.409606 0.440898 1.034633 32 6 0 -4.059897 0.915221 2.294607 33 6 0 -5.092552 1.255008 3.161177 34 6 0 -6.436013 1.121259 2.783230 35 6 0 -6.775346 0.639997 1.525497 36 6 0 -5.756645 0.292787 0.635675 37 6 0 -5.744698 -0.234347 -0.712685 38 6 0 -4.390892 -0.390201 -1.084424 39 6 0 -4.018375 -0.868037 -2.336608 40 6 0 -5.035206 -1.202958 -3.223519 41 6 0 -6.385240 -1.061109 -2.872846 42 6 0 -6.747183 -0.576695 -1.622628 43 1 0 -7.791912 -0.464305 -1.356967 44 1 0 -7.153007 -1.331123 -3.588023 45 1 0 -4.775804 -1.579681 -4.205944 46 1 0 -2.977682 -0.976035 -2.615178 47 1 0 -7.815093 0.533461 1.238732 48 1 0 -7.216541 1.394872 3.483063 49 1 0 -4.850913 1.629127 4.149108 50 1 0 -3.024558 1.016769 2.594623 51 6 0 -2.164858 2.382861 -0.564438 52 7 0 -2.749322 3.331275 -0.855613 53 7 0 0.624692 2.424257 -0.419228 54 6 0 1.331036 2.792602 -1.576666 55 6 0 1.566529 2.062321 -2.735470 56 6 0 2.279303 2.681534 -3.755759 57 6 0 2.737725 3.999665 -3.628579 58 6 0 2.477305 4.731502 -2.477564 59 6 0 1.761229 4.130288 -1.440742 60 6 0 1.278951 4.604653 -0.161985 61 6 0 0.566785 3.541973 0.433936 62 6 0 -0.039348 3.675451 1.679350 63 6 0 0.075244 4.900835 2.325413 64 6 0 0.781150 5.966099 1.750106 65 6 0 1.386359 5.824549 0.508738 66 1 0 1.932752 6.648206 0.064178 67 1 0 0.853041 6.907819 2.280989 68 1 0 -0.392000 5.030960 3.294459 69 1 0 -0.583596 2.859810 2.137573 70 1 0 2.815303 5.757337 -2.388041 71 1 0 3.291222 4.453505 -4.441952 72 1 0 2.479670 2.131613 -4.667758 73 1 0 1.208579 1.048359 -2.845015 74 7 0 2.075738 -0.025515 -0.030590 75 6 0 2.867331 -0.659054 -1.005212 76 6 0 2.480798 -1.352843 -2.147245 77 6 0 3.480972 -1.862384 -2.966723 78 6 0 4.836930 -1.678617 -2.663872 79 6 0 5.216995 -0.969349 -1.532803 80 6 0 4.228270 -0.450086 -0.694531 81 6 0 4.271449 0.340320 0.515202 82 6 0 2.935116 0.588498 0.897213 83 6 0 2.630570 1.302535 2.051028 84 6 0 3.687118 1.788091 2.812213 85 6 0 5.019302 1.562054 2.440182 86 6 0 5.318101 0.835317 1.295881 87 1 0 6.347860 0.650430 1.012821 88 1 0 5.820354 1.954169 3.055454 89 1 0 3.471809 2.350353 3.713304 90 1 0 1.608204 1.473331 2.357413 91 1 0 6.265288 -0.815048 -1.304745 92 1 0 5.592506 -2.088785 -3.323318 93 1 0 3.202295 -2.410229 -3.859263 94 1 0 1.439100 -1.491323 -2.401052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531931 0.0437346 0.0332412 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38124 -14.38106 -14.37957 -14.37880 -14.33875 Alpha occ. eigenvalues -- -14.33875 -10.27831 -10.27807 -10.27803 -10.27057 Alpha occ. eigenvalues -- -10.25652 -10.25642 -10.24024 -10.24023 -10.22274 Alpha occ. eigenvalues -- -10.22270 -10.22268 -10.22265 -10.22240 -10.22225 Alpha occ. eigenvalues -- -10.22048 -10.22043 -10.18447 -10.18431 -10.18425 Alpha occ. eigenvalues -- -10.18407 -10.18390 -10.18384 -10.18249 -10.18207 Alpha occ. eigenvalues -- -10.17999 -10.17992 -10.17985 -10.17982 -10.17886 Alpha occ. eigenvalues -- -10.17874 -10.17841 -10.17837 -10.17825 -10.17811 Alpha occ. eigenvalues -- -10.17794 -10.17793 -10.17764 -10.17732 -10.17692 Alpha occ. eigenvalues -- -10.17689 -10.17688 -10.17683 -10.17677 -10.17666 Alpha occ. eigenvalues -- -10.17621 -10.17619 -10.17523 -10.17506 -10.17116 Alpha occ. eigenvalues -- -10.17104 -10.17095 -10.17094 -10.17094 -10.17090 Alpha occ. eigenvalues -- -10.16997 -10.16985 -1.02821 -1.01599 -1.01305 Alpha occ. eigenvalues -- -0.99912 -0.94366 -0.94069 -0.91903 -0.87946 Alpha occ. eigenvalues -- -0.87683 -0.86200 -0.85928 -0.85900 -0.85879 Alpha occ. eigenvalues -- -0.85710 -0.85174 -0.82675 -0.81856 -0.79403 Alpha occ. eigenvalues -- -0.78945 -0.78826 -0.77709 -0.76320 -0.76242 Alpha occ. eigenvalues -- -0.76238 -0.76042 -0.75094 -0.75031 -0.74175 Alpha occ. eigenvalues -- -0.72826 -0.72794 -0.72788 -0.72632 -0.72621 Alpha occ. eigenvalues -- -0.69427 -0.68968 -0.66335 -0.65710 -0.64313 Alpha occ. eigenvalues -- -0.64225 -0.62827 -0.62028 -0.61918 -0.61860 Alpha occ. eigenvalues -- -0.61686 -0.61611 -0.59958 -0.59601 -0.58826 Alpha occ. eigenvalues -- -0.58577 -0.58575 -0.58344 -0.57559 -0.56924 Alpha occ. eigenvalues -- -0.55763 -0.54539 -0.54317 -0.53014 -0.52763 Alpha occ. eigenvalues -- -0.52729 -0.52368 -0.52258 -0.51813 -0.51384 Alpha occ. eigenvalues -- -0.51014 -0.49969 -0.49904 -0.47326 -0.46960 Alpha occ. eigenvalues -- -0.46902 -0.46884 -0.46735 -0.46318 -0.46284 Alpha occ. eigenvalues -- -0.46101 -0.45754 -0.44899 -0.44794 -0.44537 Alpha occ. eigenvalues -- -0.44328 -0.44316 -0.44140 -0.43901 -0.43604 Alpha occ. eigenvalues -- -0.43555 -0.43530 -0.43518 -0.43452 -0.43346 Alpha occ. eigenvalues -- -0.43276 -0.43076 -0.42574 -0.42510 -0.42382 Alpha occ. eigenvalues -- -0.42325 -0.42212 -0.40431 -0.40170 -0.39907 Alpha occ. eigenvalues -- -0.37831 -0.37628 -0.37495 -0.37410 -0.37381 Alpha occ. eigenvalues -- -0.37363 -0.37315 -0.37282 -0.37204 -0.37079 Alpha occ. eigenvalues -- -0.36997 -0.36803 -0.36664 -0.36415 -0.36299 Alpha occ. eigenvalues -- -0.35034 -0.35005 -0.34963 -0.34812 -0.34788 Alpha occ. eigenvalues -- -0.34715 -0.34653 -0.34583 -0.34344 -0.34285 Alpha occ. eigenvalues -- -0.34035 -0.33818 -0.30195 -0.30001 -0.29582 Alpha occ. eigenvalues -- -0.29399 -0.29185 -0.28844 -0.27083 -0.26710 Alpha occ. eigenvalues -- -0.26623 -0.26044 -0.22990 -0.22939 -0.22909 Alpha occ. eigenvalues -- -0.22840 -0.22487 -0.22155 -0.22132 -0.21536 Alpha virt. eigenvalues -- -0.10011 -0.08552 -0.04836 -0.04693 -0.04664 Alpha virt. eigenvalues -- -0.04302 -0.01470 -0.01295 -0.01263 -0.01063 Alpha virt. eigenvalues -- -0.00823 -0.00724 -0.00303 -0.00069 0.00070 Alpha virt. eigenvalues -- 0.00113 0.00562 0.00810 0.00962 0.01052 Alpha virt. eigenvalues -- 0.01617 0.01672 0.01712 0.01791 0.01985 Alpha virt. eigenvalues -- 0.02030 0.02185 0.02257 0.02591 0.02704 Alpha virt. eigenvalues -- 0.02732 0.02933 0.03338 0.03400 0.03839 Alpha virt. eigenvalues -- 0.03854 0.04018 0.04363 0.04429 0.04770 Alpha virt. eigenvalues -- 0.04803 0.05018 0.05081 0.05631 0.05636 Alpha virt. eigenvalues -- 0.05704 0.05879 0.06159 0.06190 0.06405 Alpha virt. eigenvalues -- 0.06785 0.06956 0.07155 0.07295 0.07373 Alpha virt. eigenvalues -- 0.07537 0.07859 0.08214 0.08527 0.08639 Alpha virt. eigenvalues -- 0.08719 0.08854 0.09313 0.09457 0.09534 Alpha virt. eigenvalues -- 0.09662 0.09716 0.10175 0.10264 0.10475 Alpha virt. eigenvalues -- 0.10530 0.10770 0.10895 0.11063 0.11195 Alpha virt. eigenvalues -- 0.11592 0.11702 0.11772 0.11811 0.11908 Alpha virt. eigenvalues -- 0.12191 0.12231 0.12396 0.12458 0.12529 Alpha virt. eigenvalues -- 0.12762 0.13081 0.13137 0.13240 0.13668 Alpha virt. eigenvalues -- 0.13670 0.13747 0.13757 0.13986 0.14045 Alpha virt. eigenvalues -- 0.14267 0.14346 0.14514 0.14615 0.14779 Alpha virt. eigenvalues -- 0.14930 0.14993 0.15236 0.15329 0.15495 Alpha virt. eigenvalues -- 0.15615 0.15688 0.15776 0.15898 0.15950 Alpha virt. eigenvalues -- 0.16198 0.16253 0.16312 0.16425 0.16500 Alpha virt. eigenvalues -- 0.16585 0.16661 0.16875 0.16968 0.17013 Alpha virt. eigenvalues -- 0.17187 0.17296 0.17386 0.17485 0.17568 Alpha virt. eigenvalues -- 0.17658 0.17947 0.17991 0.18072 0.18271 Alpha virt. eigenvalues -- 0.18388 0.18440 0.18582 0.18680 0.18718 Alpha virt. eigenvalues -- 0.18983 0.19101 0.19274 0.19554 0.19601 Alpha virt. eigenvalues -- 0.19707 0.19768 0.19958 0.20113 0.20194 Alpha virt. eigenvalues -- 0.20302 0.20566 0.20649 0.20722 0.20749 Alpha virt. eigenvalues -- 0.20843 0.20920 0.21104 0.21174 0.21279 Alpha virt. eigenvalues -- 0.21465 0.21527 0.21611 0.22000 0.22033 Alpha virt. eigenvalues -- 0.22216 0.22259 0.22313 0.22613 0.22728 Alpha virt. eigenvalues -- 0.22825 0.22853 0.22935 0.23019 0.23094 Alpha virt. eigenvalues -- 0.23252 0.23589 0.23705 0.23771 0.23944 Alpha virt. eigenvalues -- 0.24084 0.24175 0.24246 0.24339 0.24474 Alpha virt. eigenvalues -- 0.24579 0.24617 0.24796 0.24860 0.24921 Alpha virt. eigenvalues -- 0.25017 0.25079 0.25318 0.25585 0.25654 Alpha virt. eigenvalues -- 0.25666 0.25949 0.26002 0.26161 0.26350 Alpha virt. eigenvalues -- 0.26413 0.26452 0.26493 0.26697 0.26817 Alpha virt. eigenvalues -- 0.26895 0.26941 0.27075 0.27171 0.27234 Alpha virt. eigenvalues -- 0.27509 0.27565 0.27578 0.27667 0.27883 Alpha virt. eigenvalues -- 0.28016 0.28076 0.28304 0.28461 0.28484 Alpha virt. eigenvalues -- 0.28538 0.28647 0.28780 0.29127 0.29161 Alpha virt. eigenvalues -- 0.29421 0.29493 0.29537 0.29679 0.29951 Alpha virt. eigenvalues -- 0.29961 0.30129 0.30332 0.30344 0.30476 Alpha virt. eigenvalues -- 0.30529 0.30648 0.30719 0.30781 0.30904 Alpha virt. eigenvalues -- 0.31073 0.31457 0.31647 0.31928 0.31973 Alpha virt. eigenvalues -- 0.32114 0.32182 0.32404 0.32539 0.32685 Alpha virt. eigenvalues -- 0.32825 0.32955 0.33104 0.33154 0.33203 Alpha virt. eigenvalues -- 0.33315 0.33450 0.33476 0.33549 0.33665 Alpha virt. eigenvalues -- 0.33897 0.33945 0.34155 0.34236 0.34680 Alpha virt. eigenvalues -- 0.34834 0.34868 0.35164 0.35367 0.35469 Alpha virt. eigenvalues -- 0.35587 0.35755 0.35856 0.35896 0.36007 Alpha virt. eigenvalues -- 0.36216 0.36308 0.36641 0.36852 0.37157 Alpha virt. eigenvalues -- 0.37317 0.37581 0.37659 0.37942 0.38004 Alpha virt. eigenvalues -- 0.38329 0.38476 0.38543 0.38690 0.38851 Alpha virt. eigenvalues -- 0.39014 0.39155 0.39657 0.39713 0.39884 Alpha virt. eigenvalues -- 0.40000 0.40135 0.40562 0.40684 0.41047 Alpha virt. eigenvalues -- 0.41224 0.41324 0.41510 0.41793 0.42096 Alpha virt. eigenvalues -- 0.42380 0.42508 0.42901 0.43133 0.43364 Alpha virt. eigenvalues -- 0.43536 0.43647 0.43744 0.44148 0.44439 Alpha virt. eigenvalues -- 0.44457 0.44987 0.45271 0.45435 0.46093 Alpha virt. eigenvalues -- 0.46611 0.46725 0.46956 0.47794 0.47875 Alpha virt. eigenvalues -- 0.48434 0.48922 0.49093 0.49646 0.49929 Alpha virt. eigenvalues -- 0.50140 0.50513 0.50699 0.50891 0.51223 Alpha virt. eigenvalues -- 0.51370 0.51750 0.51968 0.52084 0.52110 Alpha virt. eigenvalues -- 0.52213 0.52355 0.52671 0.52844 0.53016 Alpha virt. eigenvalues -- 0.53105 0.53208 0.53354 0.53557 0.53686 Alpha virt. eigenvalues -- 0.53774 0.53867 0.54056 0.54260 0.54470 Alpha virt. eigenvalues -- 0.54780 0.54815 0.54915 0.55512 0.55534 Alpha virt. eigenvalues -- 0.55614 0.55740 0.55802 0.55949 0.56276 Alpha virt. eigenvalues -- 0.56372 0.56443 0.56494 0.56764 0.56901 Alpha virt. eigenvalues -- 0.57005 0.57410 0.57588 0.57752 0.57902 Alpha virt. eigenvalues -- 0.58242 0.58369 0.58548 0.58852 0.59015 Alpha virt. eigenvalues -- 0.59337 0.59481 0.59612 0.59786 0.59854 Alpha virt. eigenvalues -- 0.59981 0.60260 0.60344 0.60381 0.60463 Alpha virt. eigenvalues -- 0.60857 0.60943 0.61184 0.61232 0.61459 Alpha virt. eigenvalues -- 0.61466 0.61760 0.61993 0.62345 0.62576 Alpha virt. eigenvalues -- 0.62774 0.63277 0.63492 0.63665 0.63896 Alpha virt. eigenvalues -- 0.64096 0.64108 0.64261 0.64408 0.64459 Alpha virt. eigenvalues -- 0.64655 0.64935 0.65052 0.65096 0.65240 Alpha virt. eigenvalues -- 0.65403 0.65463 0.65958 0.66067 0.66359 Alpha virt. eigenvalues -- 0.66452 0.66482 0.66680 0.66947 0.67183 Alpha virt. eigenvalues -- 0.67316 0.67362 0.67654 0.67675 0.67843 Alpha virt. eigenvalues -- 0.67945 0.67967 0.68409 0.68439 0.68661 Alpha virt. eigenvalues -- 0.68950 0.69008 0.69125 0.69299 0.69387 Alpha virt. eigenvalues -- 0.69482 0.69675 0.69878 0.70019 0.70331 Alpha virt. eigenvalues -- 0.70555 0.70660 0.70781 0.70957 0.71098 Alpha virt. eigenvalues -- 0.71184 0.71340 0.71626 0.71711 0.72086 Alpha virt. eigenvalues -- 0.72185 0.72508 0.72701 0.72852 0.72956 Alpha virt. eigenvalues -- 0.72993 0.73152 0.73490 0.73734 0.73785 Alpha virt. eigenvalues -- 0.74152 0.74288 0.74658 0.74738 0.74817 Alpha virt. eigenvalues -- 0.74894 0.74969 0.75035 0.75095 0.75239 Alpha virt. eigenvalues -- 0.75354 0.75595 0.75639 0.76025 0.76184 Alpha virt. eigenvalues -- 0.76296 0.76580 0.76677 0.76715 0.77019 Alpha virt. eigenvalues -- 0.77135 0.77318 0.77618 0.77841 0.78053 Alpha virt. eigenvalues -- 0.78097 0.78187 0.78358 0.78631 0.78719 Alpha virt. eigenvalues -- 0.78835 0.78889 0.79178 0.79316 0.79527 Alpha virt. eigenvalues -- 0.79623 0.79905 0.80004 0.80248 0.80368 Alpha virt. eigenvalues -- 0.80503 0.80711 0.80846 0.81020 0.81155 Alpha virt. eigenvalues -- 0.81235 0.81406 0.81570 0.82078 0.82157 Alpha virt. eigenvalues -- 0.82227 0.82409 0.82498 0.82631 0.82716 Alpha virt. eigenvalues -- 0.82787 0.82871 0.83105 0.83180 0.83225 Alpha virt. eigenvalues -- 0.83429 0.83541 0.83599 0.83722 0.83891 Alpha virt. eigenvalues -- 0.84079 0.84196 0.84309 0.84556 0.84878 Alpha virt. eigenvalues -- 0.85021 0.85111 0.85138 0.85224 0.85260 Alpha virt. eigenvalues -- 0.85458 0.85613 0.85749 0.85945 0.86295 Alpha virt. eigenvalues -- 0.86451 0.86548 0.86661 0.86857 0.87002 Alpha virt. eigenvalues -- 0.87071 0.87343 0.87590 0.87953 0.88104 Alpha virt. eigenvalues -- 0.88309 0.88521 0.88665 0.89108 0.89196 Alpha virt. eigenvalues -- 0.89445 0.89739 0.89990 0.90141 0.90326 Alpha virt. eigenvalues -- 0.90525 0.90620 0.90707 0.90972 0.91099 Alpha virt. eigenvalues -- 0.91223 0.91325 0.91540 0.91838 0.91980 Alpha virt. eigenvalues -- 0.92117 0.92332 0.92477 0.92737 0.92891 Alpha virt. eigenvalues -- 0.93327 0.93517 0.93625 0.93868 0.93977 Alpha virt. eigenvalues -- 0.94338 0.94547 0.94843 0.94932 0.95163 Alpha virt. eigenvalues -- 0.95827 0.96148 0.96332 0.96519 0.96863 Alpha virt. eigenvalues -- 0.97254 0.97731 0.98064 0.98253 0.98428 Alpha virt. eigenvalues -- 0.98868 0.99357 0.99542 0.99954 1.00095 Alpha virt. eigenvalues -- 1.00812 1.00926 1.01016 1.01196 1.01563 Alpha virt. eigenvalues -- 1.01727 1.01914 1.02118 1.02474 1.02810 Alpha virt. eigenvalues -- 1.03086 1.03570 1.03668 1.03962 1.04187 Alpha virt. eigenvalues -- 1.04977 1.05181 1.05548 1.05682 1.06076 Alpha virt. eigenvalues -- 1.06429 1.06728 1.06809 1.07476 1.07550 Alpha virt. eigenvalues -- 1.07584 1.08143 1.08384 1.08787 1.09435 Alpha virt. eigenvalues -- 1.09628 1.09867 1.10285 1.10476 1.10772 Alpha virt. eigenvalues -- 1.10902 1.11126 1.11218 1.11713 1.12114 Alpha virt. eigenvalues -- 1.12325 1.12581 1.12802 1.13138 1.13533 Alpha virt. eigenvalues -- 1.13732 1.13983 1.14068 1.14529 1.14702 Alpha virt. eigenvalues -- 1.14743 1.14937 1.15226 1.15576 1.15921 Alpha virt. eigenvalues -- 1.16087 1.16548 1.16990 1.17314 1.17587 Alpha virt. eigenvalues -- 1.17696 1.17840 1.18116 1.18232 1.18705 Alpha virt. eigenvalues -- 1.19044 1.19121 1.19565 1.19902 1.20268 Alpha virt. eigenvalues -- 1.20540 1.21157 1.21258 1.21384 1.21431 Alpha virt. eigenvalues -- 1.21983 1.22281 1.22500 1.23207 1.23415 Alpha virt. eigenvalues -- 1.23537 1.23586 1.23784 1.24043 1.24362 Alpha virt. eigenvalues -- 1.24798 1.24901 1.24918 1.25031 1.25153 Alpha virt. eigenvalues -- 1.25779 1.26077 1.26180 1.26345 1.26630 Alpha virt. eigenvalues -- 1.26983 1.27186 1.27458 1.27551 1.27933 Alpha virt. eigenvalues -- 1.28214 1.28349 1.28778 1.28980 1.29348 Alpha virt. eigenvalues -- 1.29505 1.29811 1.29870 1.30091 1.30368 Alpha virt. eigenvalues -- 1.30796 1.31140 1.31358 1.31518 1.31674 Alpha virt. eigenvalues -- 1.32194 1.32305 1.32471 1.32753 1.32773 Alpha virt. eigenvalues -- 1.33182 1.33189 1.33535 1.33754 1.33825 Alpha virt. eigenvalues -- 1.33965 1.34403 1.34731 1.34814 1.34995 Alpha virt. eigenvalues -- 1.35049 1.35470 1.35522 1.35711 1.35894 Alpha virt. eigenvalues -- 1.36127 1.36462 1.36513 1.36647 1.36861 Alpha virt. eigenvalues -- 1.37097 1.37676 1.37807 1.37966 1.38172 Alpha virt. eigenvalues -- 1.38292 1.38380 1.38680 1.38733 1.38961 Alpha virt. eigenvalues -- 1.39158 1.39483 1.39739 1.39813 1.39925 Alpha virt. eigenvalues -- 1.40244 1.40295 1.40836 1.41028 1.41319 Alpha virt. eigenvalues -- 1.41498 1.41751 1.41890 1.42168 1.42583 Alpha virt. eigenvalues -- 1.42872 1.43106 1.43368 1.43595 1.43897 Alpha virt. eigenvalues -- 1.44416 1.44608 1.44841 1.44853 1.45303 Alpha virt. eigenvalues -- 1.46066 1.46662 1.47119 1.47231 1.47364 Alpha virt. eigenvalues -- 1.47637 1.48234 1.48405 1.48606 1.48774 Alpha virt. eigenvalues -- 1.49031 1.49135 1.49428 1.50169 1.50726 Alpha virt. eigenvalues -- 1.50770 1.51531 1.51937 1.52338 1.52546 Alpha virt. eigenvalues -- 1.52961 1.53382 1.53542 1.53920 1.54330 Alpha virt. eigenvalues -- 1.54568 1.54805 1.54844 1.55194 1.55442 Alpha virt. eigenvalues -- 1.55936 1.56152 1.56479 1.56660 1.57383 Alpha virt. eigenvalues -- 1.57772 1.58005 1.58190 1.58495 1.59107 Alpha virt. eigenvalues -- 1.59230 1.59486 1.59621 1.60006 1.60293 Alpha virt. eigenvalues -- 1.60425 1.60593 1.61000 1.61210 1.61434 Alpha virt. eigenvalues -- 1.61916 1.62163 1.62404 1.62776 1.63116 Alpha virt. eigenvalues -- 1.63205 1.63592 1.64293 1.64573 1.65079 Alpha virt. eigenvalues -- 1.65760 1.66052 1.66161 1.66771 1.66901 Alpha virt. eigenvalues -- 1.67148 1.67515 1.67788 1.67908 1.68310 Alpha virt. eigenvalues -- 1.68646 1.69228 1.69485 1.69649 1.70350 Alpha virt. eigenvalues -- 1.70707 1.71102 1.71299 1.71749 1.71850 Alpha virt. eigenvalues -- 1.72219 1.72684 1.73152 1.73611 1.74005 Alpha virt. eigenvalues -- 1.74053 1.74483 1.74961 1.75166 1.75403 Alpha virt. eigenvalues -- 1.75749 1.75941 1.76528 1.76631 1.77285 Alpha virt. eigenvalues -- 1.77629 1.78097 1.78790 1.79341 1.80030 Alpha virt. eigenvalues -- 1.80641 1.81731 1.83001 1.83467 1.83767 Alpha virt. eigenvalues -- 1.84642 1.84826 1.84982 1.85488 1.85989 Alpha virt. eigenvalues -- 1.86057 1.86774 1.87020 1.87501 1.88093 Alpha virt. eigenvalues -- 1.88401 1.89297 1.89830 1.90895 1.91618 Alpha virt. eigenvalues -- 1.92099 1.92555 1.92709 1.93959 1.94046 Alpha virt. eigenvalues -- 1.94277 1.94597 1.94913 1.95499 1.96006 Alpha virt. eigenvalues -- 1.96093 1.96448 1.96496 1.97182 1.97266 Alpha virt. eigenvalues -- 1.97707 1.98022 1.98627 1.98959 1.99353 Alpha virt. eigenvalues -- 2.01027 2.01500 2.02061 2.02483 2.02669 Alpha virt. eigenvalues -- 2.03021 2.03578 2.04047 2.04569 2.04966 Alpha virt. eigenvalues -- 2.05355 2.05456 2.05743 2.06368 2.06581 Alpha virt. eigenvalues -- 2.07531 2.07810 2.09545 2.10201 2.10745 Alpha virt. eigenvalues -- 2.11004 2.12217 2.12612 2.13278 2.13940 Alpha virt. eigenvalues -- 2.14301 2.14849 2.16549 2.17722 2.18154 Alpha virt. eigenvalues -- 2.19001 2.20391 2.24038 2.24849 2.25017 Alpha virt. eigenvalues -- 2.25266 2.26226 2.26958 2.27995 2.28101 Alpha virt. eigenvalues -- 2.29365 2.29511 2.30373 2.30755 2.31043 Alpha virt. eigenvalues -- 2.31393 2.31422 2.31908 2.32875 2.33080 Alpha virt. eigenvalues -- 2.33282 2.33995 2.34862 2.34910 2.35639 Alpha virt. eigenvalues -- 2.37904 2.38477 2.39158 2.39507 2.40066 Alpha virt. eigenvalues -- 2.40886 2.41198 2.41495 2.42387 2.43066 Alpha virt. eigenvalues -- 2.44081 2.45069 2.45766 2.47798 2.48101 Alpha virt. eigenvalues -- 2.48847 2.49361 2.51668 2.52311 2.54204 Alpha virt. eigenvalues -- 2.59821 2.60590 2.61193 2.61327 2.64187 Alpha virt. eigenvalues -- 2.64844 2.65578 2.65965 2.66358 2.66426 Alpha virt. eigenvalues -- 2.66685 2.66774 2.68578 2.68990 2.69178 Alpha virt. eigenvalues -- 2.69302 2.69518 2.69614 2.70035 2.70297 Alpha virt. eigenvalues -- 2.70411 2.70652 2.70908 2.71349 2.71483 Alpha virt. eigenvalues -- 2.72028 2.72078 2.72234 2.72301 2.72726 Alpha virt. eigenvalues -- 2.72791 2.73024 2.73502 2.74011 2.74422 Alpha virt. eigenvalues -- 2.74469 2.75838 2.76241 2.76253 2.77432 Alpha virt. eigenvalues -- 2.77811 2.78107 2.78371 2.78546 2.79162 Alpha virt. eigenvalues -- 2.79408 2.79996 2.80089 2.80446 2.80561 Alpha virt. eigenvalues -- 2.80672 2.80738 2.81138 2.81370 2.81714 Alpha virt. eigenvalues -- 2.82025 2.82510 2.82914 2.83312 2.84057 Alpha virt. eigenvalues -- 2.84391 2.85084 2.85278 2.85684 2.86278 Alpha virt. eigenvalues -- 2.86385 2.86404 2.87032 2.87745 2.87913 Alpha virt. eigenvalues -- 2.88331 2.88474 2.89055 2.89163 2.89575 Alpha virt. eigenvalues -- 2.90027 2.90100 2.90497 2.90797 2.90864 Alpha virt. eigenvalues -- 2.91782 2.92358 2.92635 2.92808 2.93105 Alpha virt. eigenvalues -- 2.93516 2.94336 2.94590 2.95094 2.95127 Alpha virt. eigenvalues -- 2.95590 2.96325 2.96378 2.96683 2.97088 Alpha virt. eigenvalues -- 2.97617 2.97873 2.98328 2.98569 2.99336 Alpha virt. eigenvalues -- 2.99740 3.00275 3.00457 3.01421 3.03322 Alpha virt. eigenvalues -- 3.03653 3.04389 3.06087 3.06570 3.06785 Alpha virt. eigenvalues -- 3.07947 3.08331 3.08456 3.08891 3.10090 Alpha virt. eigenvalues -- 3.10547 3.10658 3.11259 3.11408 3.11939 Alpha virt. eigenvalues -- 3.12263 3.12417 3.12683 3.13001 3.13223 Alpha virt. eigenvalues -- 3.13480 3.13650 3.13817 3.14422 3.15468 Alpha virt. eigenvalues -- 3.15529 3.15716 3.16239 3.16283 3.16938 Alpha virt. eigenvalues -- 3.17055 3.17508 3.18011 3.18329 3.18920 Alpha virt. eigenvalues -- 3.19071 3.19636 3.19672 3.20078 3.20542 Alpha virt. eigenvalues -- 3.20590 3.20937 3.20987 3.21296 3.21527 Alpha virt. eigenvalues -- 3.21982 3.22228 3.22485 3.22562 3.23271 Alpha virt. eigenvalues -- 3.23593 3.23678 3.23902 3.24666 3.24749 Alpha virt. eigenvalues -- 3.25269 3.25322 3.25693 3.25949 3.26047 Alpha virt. eigenvalues -- 3.26093 3.26350 3.27044 3.27176 3.27311 Alpha virt. eigenvalues -- 3.28159 3.28735 3.29197 3.29978 3.30430 Alpha virt. eigenvalues -- 3.30503 3.30805 3.30943 3.31530 3.31565 Alpha virt. eigenvalues -- 3.31606 3.32067 3.32353 3.32516 3.32613 Alpha virt. eigenvalues -- 3.33194 3.33504 3.33700 3.33722 3.34195 Alpha virt. eigenvalues -- 3.34380 3.34665 3.34768 3.34957 3.35444 Alpha virt. eigenvalues -- 3.35551 3.35691 3.35867 3.36118 3.36313 Alpha virt. eigenvalues -- 3.36869 3.37124 3.37136 3.37609 3.37894 Alpha virt. eigenvalues -- 3.38014 3.38174 3.38340 3.38412 3.39114 Alpha virt. eigenvalues -- 3.39256 3.39418 3.39556 3.39788 3.40243 Alpha virt. eigenvalues -- 3.40349 3.40710 3.41115 3.41264 3.41638 Alpha virt. eigenvalues -- 3.41884 3.42187 3.42654 3.42925 3.43165 Alpha virt. eigenvalues -- 3.43673 3.43802 3.44153 3.44429 3.44995 Alpha virt. eigenvalues -- 3.45253 3.45713 3.46140 3.46248 3.46387 Alpha virt. eigenvalues -- 3.46617 3.46914 3.47221 3.47580 3.47713 Alpha virt. eigenvalues -- 3.48894 3.49141 3.49274 3.49522 3.49746 Alpha virt. eigenvalues -- 3.49955 3.50542 3.50653 3.51000 3.51472 Alpha virt. eigenvalues -- 3.51570 3.52340 3.52706 3.53047 3.53516 Alpha virt. eigenvalues -- 3.53771 3.53872 3.54005 3.54200 3.54724 Alpha virt. eigenvalues -- 3.54929 3.55384 3.55514 3.55835 3.55933 Alpha virt. eigenvalues -- 3.56031 3.56450 3.57023 3.57247 3.57596 Alpha virt. eigenvalues -- 3.57849 3.58077 3.58188 3.58556 3.58694 Alpha virt. eigenvalues -- 3.58862 3.58927 3.59295 3.59413 3.59486 Alpha virt. eigenvalues -- 3.59626 3.59740 3.59856 3.60157 3.60321 Alpha virt. eigenvalues -- 3.60662 3.60885 3.61068 3.61318 3.61510 Alpha virt. eigenvalues -- 3.61678 3.61946 3.62141 3.62182 3.62640 Alpha virt. eigenvalues -- 3.62793 3.62954 3.63225 3.63363 3.63501 Alpha virt. eigenvalues -- 3.63762 3.64243 3.64450 3.64852 3.64914 Alpha virt. eigenvalues -- 3.65023 3.65324 3.65730 3.66275 3.66524 Alpha virt. eigenvalues -- 3.66721 3.66993 3.67185 3.67534 3.67848 Alpha virt. eigenvalues -- 3.67944 3.68176 3.68682 3.69277 3.69699 Alpha virt. eigenvalues -- 3.70174 3.70647 3.71252 3.71490 3.71698 Alpha virt. eigenvalues -- 3.71927 3.72652 3.73024 3.73217 3.73331 Alpha virt. eigenvalues -- 3.73638 3.73868 3.74019 3.74467 3.74768 Alpha virt. eigenvalues -- 3.75162 3.75326 3.76059 3.76244 3.76619 Alpha virt. eigenvalues -- 3.76917 3.77033 3.77158 3.77702 3.78015 Alpha virt. eigenvalues -- 3.78133 3.78487 3.78693 3.78758 3.78963 Alpha virt. eigenvalues -- 3.79016 3.79285 3.79404 3.79610 3.79754 Alpha virt. eigenvalues -- 3.79790 3.80123 3.80291 3.80385 3.80595 Alpha virt. eigenvalues -- 3.80821 3.80976 3.81202 3.81400 3.81476 Alpha virt. eigenvalues -- 3.81662 3.82123 3.82216 3.82460 3.82926 Alpha virt. eigenvalues -- 3.83255 3.83435 3.83858 3.84109 3.84509 Alpha virt. eigenvalues -- 3.84936 3.85375 3.85531 3.85734 3.85921 Alpha virt. eigenvalues -- 3.86086 3.86442 3.87370 3.87498 3.88919 Alpha virt. eigenvalues -- 3.89207 3.89862 3.90586 3.90890 3.91539 Alpha virt. eigenvalues -- 3.92073 3.92251 3.92456 3.92505 3.92995 Alpha virt. eigenvalues -- 3.93229 3.94063 3.94350 3.94508 3.94960 Alpha virt. eigenvalues -- 3.95069 3.95834 3.96010 3.96210 3.96759 Alpha virt. eigenvalues -- 3.97215 3.97331 3.97862 3.97887 3.98563 Alpha virt. eigenvalues -- 3.98709 3.99099 3.99488 3.99726 4.00284 Alpha virt. eigenvalues -- 4.00593 4.01414 4.01646 4.01875 4.02528 Alpha virt. eigenvalues -- 4.02741 4.02929 4.03258 4.03524 4.04730 Alpha virt. eigenvalues -- 4.05573 4.05843 4.06447 4.06540 4.07197 Alpha virt. eigenvalues -- 4.07846 4.08504 4.08691 4.09470 4.10011 Alpha virt. eigenvalues -- 4.10235 4.10514 4.11249 4.11594 4.12826 Alpha virt. eigenvalues -- 4.13548 4.13756 4.14431 4.14638 4.15515 Alpha virt. eigenvalues -- 4.15595 4.15957 4.16136 4.16558 4.16808 Alpha virt. eigenvalues -- 4.18495 4.19232 4.19940 4.20684 4.21052 Alpha virt. eigenvalues -- 4.22589 4.22833 4.23296 4.24120 4.25799 Alpha virt. eigenvalues -- 4.27639 4.27913 4.29991 4.32213 4.35432 Alpha virt. eigenvalues -- 4.35663 4.35844 4.37262 4.37967 4.39645 Alpha virt. eigenvalues -- 4.40465 4.40514 4.40964 4.41594 4.42212 Alpha virt. eigenvalues -- 4.44262 4.45980 4.46389 4.47520 4.48509 Alpha virt. eigenvalues -- 4.48965 4.49479 4.50447 4.50640 4.51405 Alpha virt. eigenvalues -- 4.52274 4.52315 4.54431 4.60537 4.60946 Alpha virt. eigenvalues -- 4.61052 4.61924 4.62717 4.62854 4.63463 Alpha virt. eigenvalues -- 4.63657 4.64674 4.65064 4.66195 4.66638 Alpha virt. eigenvalues -- 4.67512 4.67854 4.68218 4.71981 4.80156 Alpha virt. eigenvalues -- 4.80175 4.80399 4.80657 4.81341 4.81500 Alpha virt. eigenvalues -- 4.81624 4.82269 4.82843 4.83087 4.83835 Alpha virt. eigenvalues -- 4.85066 4.86112 4.86539 4.87447 4.87574 Alpha virt. eigenvalues -- 4.87906 4.94218 5.12536 5.14948 5.15097 Alpha virt. eigenvalues -- 5.16354 5.16688 5.16744 5.17114 5.17255 Alpha virt. eigenvalues -- 5.18141 5.19075 5.21881 5.23007 5.23856 Alpha virt. eigenvalues -- 5.26206 5.28235 5.29408 5.29469 5.29828 Alpha virt. eigenvalues -- 5.30104 5.30151 5.30332 5.30526 5.30668 Alpha virt. eigenvalues -- 5.30880 5.32616 5.32787 5.34203 5.34697 Alpha virt. eigenvalues -- 5.41401 5.48783 5.48848 5.49814 5.52201 Alpha virt. eigenvalues -- 5.53105 5.59966 5.60743 5.64224 5.65100 Alpha virt. eigenvalues -- 5.67525 5.70306 5.78937 5.83182 5.85872 Alpha virt. eigenvalues -- 5.91880 5.92049 5.93161 5.93725 23.70876 Alpha virt. eigenvalues -- 23.71184 23.71778 23.73027 23.74942 23.87104 Alpha virt. eigenvalues -- 23.89387 23.89477 23.90982 24.02173 24.02626 Alpha virt. eigenvalues -- 24.03049 24.03103 24.03505 24.03671 24.04308 Alpha virt. eigenvalues -- 24.04710 24.04839 24.05135 24.05162 24.05784 Alpha virt. eigenvalues -- 24.06667 24.07001 24.07070 24.07300 24.07561 Alpha virt. eigenvalues -- 24.08088 24.08982 24.09168 24.10501 24.11127 Alpha virt. eigenvalues -- 24.11270 24.12322 24.14836 24.14892 24.16827 Alpha virt. eigenvalues -- 24.19016 24.20349 24.20857 24.22611 24.24354 Alpha virt. eigenvalues -- 24.29560 24.30123 24.30447 24.31330 24.31881 Alpha virt. eigenvalues -- 24.32782 24.32993 24.35113 24.35730 24.37222 Alpha virt. eigenvalues -- 24.37930 24.38567 24.38773 24.39809 24.41508 Alpha virt. eigenvalues -- 35.79632 35.81152 35.82213 35.89509 35.93838 Alpha virt. eigenvalues -- 35.93846 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.726343 2 C 0.276752 3 C 0.766524 4 C 0.199929 5 C 0.775314 6 C 0.258943 7 N -0.101305 8 C 0.958348 9 C -0.436178 10 C -0.493632 11 C -0.278523 12 C -0.283913 13 C 0.137298 14 C 0.002759 15 C 0.247146 16 C -0.308868 17 C -0.427524 18 C -0.302624 19 C -0.358477 20 H 0.131418 21 H 0.121707 22 H 0.127845 23 H 0.162957 24 H 0.131348 25 H 0.121837 26 H 0.127021 27 H 0.190027 28 C -0.228789 29 N -0.229724 30 N -0.090436 31 C 0.611415 32 C -0.408439 33 C -0.445491 34 C -0.305239 35 C -0.366274 36 C 0.145112 37 C 0.147092 38 C 0.610045 39 C -0.425188 40 C -0.434803 41 C -0.306106 42 C -0.353063 43 H 0.131752 44 H 0.121616 45 H 0.124464 46 H 0.167789 47 H 0.131747 48 H 0.121613 49 H 0.124467 50 H 0.169837 51 C -0.231454 52 N -0.231016 53 N -0.123297 54 C 0.274861 55 C -0.314579 56 C -0.419847 57 C -0.305182 58 C -0.356906 59 C -0.014815 60 C 0.152581 61 C 0.956661 62 C -0.433288 63 C -0.477349 64 C -0.278636 65 C -0.280872 66 H 0.131309 67 H 0.121961 68 H 0.127216 69 H 0.184147 70 H 0.131447 71 H 0.121701 72 H 0.127916 73 H 0.168073 74 N -0.096020 75 C 0.728604 76 C -0.355465 77 C -0.596978 78 C -0.310826 79 C -0.312846 80 C 0.060655 81 C 0.028888 82 C 0.752096 83 C -0.359858 84 C -0.557126 85 C -0.315642 86 C -0.294423 87 H 0.130291 88 H 0.120951 89 H 0.129876 90 H 0.179224 91 H 0.130246 92 H 0.121119 93 H 0.129911 94 H 0.170826 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.726343 2 C 0.276752 3 C 0.766524 4 C 0.199929 5 C 0.775314 6 C 0.258943 7 N -0.101305 8 C 0.958348 9 C -0.246151 10 C -0.366611 11 C -0.156686 12 C -0.152564 13 C 0.137298 14 C 0.002759 15 C 0.247146 16 C -0.145911 17 C -0.299678 18 C -0.180917 19 C -0.227059 28 C -0.228789 29 N -0.229724 30 N -0.090436 31 C 0.611415 32 C -0.238603 33 C -0.321024 34 C -0.183626 35 C -0.234527 36 C 0.145112 37 C 0.147092 38 C 0.610045 39 C -0.257399 40 C -0.310340 41 C -0.184490 42 C -0.221311 51 C -0.231454 52 N -0.231016 53 N -0.123297 54 C 0.274861 55 C -0.146507 56 C -0.291931 57 C -0.183481 58 C -0.225459 59 C -0.014815 60 C 0.152581 61 C 0.956661 62 C -0.249140 63 C -0.350133 64 C -0.156675 65 C -0.149564 74 N -0.096020 75 C 0.728604 76 C -0.184638 77 C -0.467067 78 C -0.189707 79 C -0.182601 80 C 0.060655 81 C 0.028888 82 C 0.752096 83 C -0.180634 84 C -0.427250 85 C -0.194691 86 C -0.164132 Electronic spatial extent (au): = 35314.1955 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7764 Y= -0.0155 Z= -0.0146 Tot= 4.7764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -355.8389 YY= -371.1357 ZZ= -324.7372 XY= 0.1900 XZ= 0.1936 YZ= 26.8146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2683 YY= -20.5651 ZZ= 25.8334 XY= 0.1900 XZ= 0.1936 YZ= 26.8146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3135 YYY= -4.1834 ZZZ= 0.0587 XYY= 215.3302 XXY= 4.1637 XXZ= -3.6394 XZZ= 18.3519 YZZ= -0.9601 YYZ= 2.9042 XYZ= -83.1953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21462.2983 YYYY= -17068.4284 ZZZZ= -7895.3722 XXXY= -17.2780 XXXZ= -3.7763 YYYX= 28.3578 YYYZ= 257.4198 ZZZX= 3.7362 ZZZY= 303.4319 XXYY= -7419.0538 XXZZ= -4980.2177 YYZZ= -4156.2357 XXYZ= 260.0366 YYXZ= 6.8006 ZZXY= -5.8679 N-N= 8.732270155811D+03 E-N=-2.322510237089D+04 KE= 2.471876282633D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-36\FOpt\RB3LYP\6-311+G(2d,p)\C56H32N6\PLAMPKIN\23-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone)\ \4CzIPN_C2_redo\\0,1\C,-0.018489144,-0.0024340562,0.0039442701\C,0.694 0602863,1.195807055,0.2227496619\C,2.1018649678,1.1770716197,0.2473052 568\C,2.8160711961,0.000744083,0.005109894\C,2.1054867846,-1.174917197 1,-0.2504997987\C,0.6981256315,-1.1954277187,-0.231354\N,0.0381125232, -2.4130903112,-0.4977663456\C,0.0871350297,-3.5721218665,0.2985744367\ C,0.6788769317,-3.7690027911,1.5425720435\C,0.557760111,-5.0256257646, 2.1239415677\C,-0.1411816719,-6.0601897101,1.4872071876\C,-0.732131284 6,-5.8556876224,0.2477795584\C,-0.6173905609,-4.6033980335,-0.35903803 01\C,-1.0840067285,-4.0655852365,-1.6185228867\C,-0.6527327502,-2.7230 678467,-1.6814299936\C,-0.8713300536,-1.9347130891,-2.8052353935\C,-1. 5700917408,-2.5015603066,-3.8648968219\C,-2.0305149124,-3.8240747056,- 3.8101064533\C,-1.7858457516,-4.6133273725,-2.6940583727\H,-2.12497686 45,-5.6421348313,-2.6611341892\H,-2.572966413,-4.2359342703,-4.6527442 862\H,-1.7580352844,-1.9066901573,-4.7509494685\H,-0.5104353308,-0.916 7814749,-2.8594061755\H,-1.2730504819,-6.6556074252,-0.2442704271\H,-0 .2190996127,-7.0275477999,1.9688629894\H,1.0138258525,-5.2048086899,3. 0904935475\H,1.2163804641,-2.9771235465,2.0477996848\C,2.8324928567,-2 .3536452216,-0.607471505\N,3.4263808573,-3.290327617,-0.916980505\N,4. 2271548908,-0.0006618817,0.0180891396\C,5.0573941045,0.4254026474,-1.0 274022185\C,4.7113667982,0.9190183906,-2.2809661666\C,5.7466163721,1.2 635947725,-3.1425346074\C,7.089002472,1.1158099102,-2.76599763\C,7.424 6078267,0.6153552104,-1.514772094\C,6.4032528524,0.2629490321,-0.63004 85499\C,6.3872448042,-0.2822572696,0.7110627267\C,5.0322791927,-0.4340 986474,1.0802274044\C,4.6560752264,-0.9263132467,2.3257227487\C,5.6702 911519,-1.2799459539,3.20835441\C,7.0213827818,-1.1423676741,2.8600633 222\C,7.387054683,-0.6435323812,1.6166196007\H,8.4326176054,-0.5345243 159,1.3528369525\H,7.7870423806,-1.4271231015,3.5717738509\H,5.4079832 97,-1.6681686404,4.1855177545\H,3.6145727395,-1.0311307097,2.602474377 7\H,8.4635052354,0.4980335822,-1.2291387526\H,7.8716212841,1.393646578 6,-3.4618201684\H,5.5078786686,1.6526238533,-4.1253991143\H,3.67684980 87,1.0315022744,-2.5799154557\C,2.8249610337,2.3604954966,0.5970361587 \N,3.415603018,3.3009770958,0.9011838084\N,0.0358082512,2.4224246995,0 .4515023132\C,-0.6685450478,2.7797989738,1.6135836914\C,-0.9093685177, 2.0355169538,2.7623412403\C,-1.6184259884,2.6456255572,3.7906731935\C, -2.068014471,3.9683783184,3.6811636297\C,-1.8022568186,4.713944189,2.5 402245944\C,-1.0897712173,4.1220337129,1.4956052382\C,-0.6038219354,4. 6104049471,0.2235275891\C,0.1015016731,3.5511513491,-0.3864661879\C,0. 7090221401,3.6973993245,-1.6297686632\C,0.6028522488,4.93213421,-2.259 2555988\C,-0.0961859705,5.99420778,-1.6698369272\C,-0.7028342647,5.839 9375558,-0.4306884435\H,-1.2439169434,6.6611345394,0.0247818143\H,-0.1 615903467,6.9434699162,-2.1879721814\H,1.0713494887,5.072221611,-3.226 3050419\H,1.2480187053,2.8844162174,-2.0987933055\H,-2.1333842988,5.74 31224751,2.4644588184\H,-2.618813248,4.4148665152,4.5004160449\H,-1.82 28223501,2.0847829572,4.6950958231\H,-0.5582188044,1.0178065588,2.8582 934484\N,-1.4313480096,-0.0121576856,0.029339801\C,-2.2275396598,-0.65 35165083,0.9950598885\C,-1.8461010884,-1.3652263053,2.1277404601\C,-2. 8499801344,-1.8791170594,2.939939239\C,-4.2045607283,-1.682250983,2.63 91625191\C,-4.5794328721,-0.955255355,1.5176563808\C,-3.5869297382,-0. 4313134214,0.6867930861\C,-3.6243514828,0.3756295394,-0.5121653973\C,- 2.2862393365,0.6200406786,-0.8903598338\C,-1.976474091,1.3475521706,-2 .0343252661\C,-3.0294547869,1.850370359,-2.7892215891\C,-4.3632663562, 1.6282052705,-2.4207052708\C,-4.6673651889,0.8880852654,-1.2864219958\ H,-5.6984479622,0.7062531262,-1.0062165577\H,-5.1614385201,2.033920513 5,-3.0308816946\H,-2.8100388956,2.4233055053,-3.6825648642\H,-0.952868 3233,1.5156587153,-2.3380473076\H,-5.6265818851,-0.7909106341,1.291367 2516\H,-4.9631211048,-2.0962474519,3.2927645673\H,-2.5753218851,-2.440 8110206,3.8250864968\H,-0.8054520894,-1.514055625,2.379987584\\Version =ES64L-G16RevC.01\State=1-A\HF=-2482.4974194\RMSD=5.108e-09\RMSF=3.189 e-06\Dipole=-1.8791673,0.0063488,0.0050557\Quadrupole=-3.919236,-14.74 24451,18.6616811,-0.2087675,-0.0010191,-20.3951441\PG=C01 [X(C56H32N6) ]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 60 days 4 hours 32 minutes 20.5 seconds. Elapsed time: 1 days 21 hours 38 minutes 49.0 seconds. File lengths (MBytes): RWF= 3210 Int= 0 D2E= 0 Chk= 342 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 23 14:37:23 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" -------------- 4CzIPN_C2_redo -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.018489144,-0.0024340562,0.0039442701 C,0,0.6940602863,1.195807055,0.2227496619 C,0,2.1018649678,1.1770716197,0.2473052568 C,0,2.8160711961,0.000744083,0.005109894 C,0,2.1054867846,-1.1749171971,-0.2504997987 C,0,0.6981256315,-1.1954277187,-0.231354 N,0,0.0381125232,-2.4130903112,-0.4977663456 C,0,0.0871350297,-3.5721218665,0.2985744367 C,0,0.6788769317,-3.7690027911,1.5425720435 C,0,0.557760111,-5.0256257646,2.1239415677 C,0,-0.1411816719,-6.0601897101,1.4872071876 C,0,-0.7321312846,-5.8556876224,0.2477795584 C,0,-0.6173905609,-4.6033980335,-0.3590380301 C,0,-1.0840067285,-4.0655852365,-1.6185228867 C,0,-0.6527327502,-2.7230678467,-1.6814299936 C,0,-0.8713300536,-1.9347130891,-2.8052353935 C,0,-1.5700917408,-2.5015603066,-3.8648968219 C,0,-2.0305149124,-3.8240747056,-3.8101064533 C,0,-1.7858457516,-4.6133273725,-2.6940583727 H,0,-2.1249768645,-5.6421348313,-2.6611341892 H,0,-2.572966413,-4.2359342703,-4.6527442862 H,0,-1.7580352844,-1.9066901573,-4.7509494685 H,0,-0.5104353308,-0.9167814749,-2.8594061755 H,0,-1.2730504819,-6.6556074252,-0.2442704271 H,0,-0.2190996127,-7.0275477999,1.9688629894 H,0,1.0138258525,-5.2048086899,3.0904935475 H,0,1.2163804641,-2.9771235465,2.0477996848 C,0,2.8324928567,-2.3536452216,-0.607471505 N,0,3.4263808573,-3.290327617,-0.916980505 N,0,4.2271548908,-0.0006618817,0.0180891396 C,0,5.0573941045,0.4254026474,-1.0274022185 C,0,4.7113667982,0.9190183906,-2.2809661666 C,0,5.7466163721,1.2635947725,-3.1425346074 C,0,7.089002472,1.1158099102,-2.76599763 C,0,7.4246078267,0.6153552104,-1.514772094 C,0,6.4032528524,0.2629490321,-0.6300485499 C,0,6.3872448042,-0.2822572696,0.7110627267 C,0,5.0322791927,-0.4340986474,1.0802274044 C,0,4.6560752264,-0.9263132467,2.3257227487 C,0,5.6702911519,-1.2799459539,3.20835441 C,0,7.0213827818,-1.1423676741,2.8600633222 C,0,7.387054683,-0.6435323812,1.6166196007 H,0,8.4326176054,-0.5345243159,1.3528369525 H,0,7.7870423806,-1.4271231015,3.5717738509 H,0,5.407983297,-1.6681686404,4.1855177545 H,0,3.6145727395,-1.0311307097,2.6024743777 H,0,8.4635052354,0.4980335822,-1.2291387526 H,0,7.8716212841,1.3936465786,-3.4618201684 H,0,5.5078786686,1.6526238533,-4.1253991143 H,0,3.6768498087,1.0315022744,-2.5799154557 C,0,2.8249610337,2.3604954966,0.5970361587 N,0,3.415603018,3.3009770958,0.9011838084 N,0,0.0358082512,2.4224246995,0.4515023132 C,0,-0.6685450478,2.7797989738,1.6135836914 C,0,-0.9093685177,2.0355169538,2.7623412403 C,0,-1.6184259884,2.6456255572,3.7906731935 C,0,-2.068014471,3.9683783184,3.6811636297 C,0,-1.8022568186,4.713944189,2.5402245944 C,0,-1.0897712173,4.1220337129,1.4956052382 C,0,-0.6038219354,4.6104049471,0.2235275891 C,0,0.1015016731,3.5511513491,-0.3864661879 C,0,0.7090221401,3.6973993245,-1.6297686632 C,0,0.6028522488,4.93213421,-2.2592555988 C,0,-0.0961859705,5.99420778,-1.6698369272 C,0,-0.7028342647,5.8399375558,-0.4306884435 H,0,-1.2439169434,6.6611345394,0.0247818143 H,0,-0.1615903467,6.9434699162,-2.1879721814 H,0,1.0713494887,5.072221611,-3.2263050419 H,0,1.2480187053,2.8844162174,-2.0987933055 H,0,-2.1333842988,5.7431224751,2.4644588184 H,0,-2.618813248,4.4148665152,4.5004160449 H,0,-1.8228223501,2.0847829572,4.6950958231 H,0,-0.5582188044,1.0178065588,2.8582934484 N,0,-1.4313480096,-0.0121576856,0.029339801 C,0,-2.2275396598,-0.6535165083,0.9950598885 C,0,-1.8461010884,-1.3652263053,2.1277404601 C,0,-2.8499801344,-1.8791170594,2.939939239 C,0,-4.2045607283,-1.682250983,2.6391625191 C,0,-4.5794328721,-0.955255355,1.5176563808 C,0,-3.5869297382,-0.4313134214,0.6867930861 C,0,-3.6243514828,0.3756295394,-0.5121653973 C,0,-2.2862393365,0.6200406786,-0.8903598338 C,0,-1.976474091,1.3475521706,-2.0343252661 C,0,-3.0294547869,1.850370359,-2.7892215891 C,0,-4.3632663562,1.6282052705,-2.4207052708 C,0,-4.6673651889,0.8880852654,-1.2864219958 H,0,-5.6984479622,0.7062531262,-1.0062165577 H,0,-5.1614385201,2.0339205135,-3.0308816946 H,0,-2.8100388956,2.4233055053,-3.6825648642 H,0,-0.9528683233,1.5156587153,-2.3380473076 H,0,-5.6265818851,-0.7909106341,1.2913672516 H,0,-4.9631211048,-2.0962474519,3.2927645673 H,0,-2.5753218851,-2.4408110206,3.8250864968 H,0,-0.8054520894,-1.514055625,2.379987584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,74) 1.4131 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4081 calculate D2E/DX2 analytically ! ! R5 R(2,53) 1.4107 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(3,51) 1.4303 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4076 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.4302 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4104 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4071 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.4051 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3916 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3899 calculate D2E/DX2 analytically ! ! R18 R(9,27) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4015 calculate D2E/DX2 analytically ! ! R20 R(10,26) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3882 calculate D2E/DX2 analytically ! ! R22 R(11,25) 1.0834 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3963 calculate D2E/DX2 analytically ! ! R24 R(12,24) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.4468 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.4115 calculate D2E/DX2 analytically ! ! R27 R(14,19) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.39 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3901 calculate D2E/DX2 analytically ! ! R30 R(16,23) 1.0814 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.4014 calculate D2E/DX2 analytically ! ! R32 R(17,22) 1.0836 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.3886 calculate D2E/DX2 analytically ! ! R34 R(18,21) 1.0835 calculate D2E/DX2 analytically ! ! R35 R(19,20) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.1515 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.4014 calculate D2E/DX2 analytically ! ! R38 R(30,38) 1.4015 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.391 calculate D2E/DX2 analytically ! ! R40 R(31,36) 1.4127 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3902 calculate D2E/DX2 analytically ! ! R42 R(32,50) 1.0827 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.402 calculate D2E/DX2 analytically ! ! R44 R(33,49) 1.0837 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.3888 calculate D2E/DX2 analytically ! ! R46 R(34,48) 1.0834 calculate D2E/DX2 analytically ! ! R47 R(35,36) 1.3965 calculate D2E/DX2 analytically ! ! R48 R(35,47) 1.0838 calculate D2E/DX2 analytically ! ! R49 R(36,37) 1.4478 calculate D2E/DX2 analytically ! ! R50 R(37,38) 1.4125 calculate D2E/DX2 analytically ! ! R51 R(37,42) 1.3965 calculate D2E/DX2 analytically ! ! R52 R(38,39) 1.3911 calculate D2E/DX2 analytically ! ! R53 R(39,40) 1.3902 calculate D2E/DX2 analytically ! ! R54 R(39,46) 1.0827 calculate D2E/DX2 analytically ! ! R55 R(40,41) 1.402 calculate D2E/DX2 analytically ! ! R56 R(40,45) 1.0837 calculate D2E/DX2 analytically ! ! R57 R(41,42) 1.3888 calculate D2E/DX2 analytically ! ! R58 R(41,44) 1.0834 calculate D2E/DX2 analytically ! ! R59 R(42,43) 1.0838 calculate D2E/DX2 analytically ! ! R60 R(51,52) 1.1515 calculate D2E/DX2 analytically ! ! R61 R(53,54) 1.4051 calculate D2E/DX2 analytically ! ! R62 R(53,61) 1.4073 calculate D2E/DX2 analytically ! ! R63 R(54,55) 1.3898 calculate D2E/DX2 analytically ! ! R64 R(54,59) 1.4117 calculate D2E/DX2 analytically ! ! R65 R(55,56) 1.3901 calculate D2E/DX2 analytically ! ! R66 R(55,73) 1.0809 calculate D2E/DX2 analytically ! ! R67 R(56,57) 1.4014 calculate D2E/DX2 analytically ! ! R68 R(56,72) 1.0837 calculate D2E/DX2 analytically ! ! R69 R(57,58) 1.3886 calculate D2E/DX2 analytically ! ! R70 R(57,71) 1.0835 calculate D2E/DX2 analytically ! ! R71 R(58,59) 1.3961 calculate D2E/DX2 analytically ! ! R72 R(58,70) 1.0838 calculate D2E/DX2 analytically ! ! R73 R(59,60) 1.4467 calculate D2E/DX2 analytically ! ! R74 R(60,61) 1.4112 calculate D2E/DX2 analytically ! ! R75 R(60,65) 1.3963 calculate D2E/DX2 analytically ! ! R76 R(61,62) 1.3915 calculate D2E/DX2 analytically ! ! R77 R(62,63) 1.39 calculate D2E/DX2 analytically ! ! R78 R(62,69) 1.0823 calculate D2E/DX2 analytically ! ! R79 R(63,64) 1.4015 calculate D2E/DX2 analytically ! ! R80 R(63,68) 1.0837 calculate D2E/DX2 analytically ! ! R81 R(64,65) 1.3883 calculate D2E/DX2 analytically ! ! R82 R(64,67) 1.0834 calculate D2E/DX2 analytically ! ! R83 R(65,66) 1.0838 calculate D2E/DX2 analytically ! ! R84 R(74,75) 1.4064 calculate D2E/DX2 analytically ! ! R85 R(74,82) 1.4058 calculate D2E/DX2 analytically ! ! R86 R(75,76) 1.391 calculate D2E/DX2 analytically ! ! R87 R(75,80) 1.4115 calculate D2E/DX2 analytically ! ! R88 R(76,77) 1.3898 calculate D2E/DX2 analytically ! ! R89 R(76,94) 1.0811 calculate D2E/DX2 analytically ! ! R90 R(77,78) 1.4015 calculate D2E/DX2 analytically ! ! R91 R(77,93) 1.0837 calculate D2E/DX2 analytically ! ! R92 R(78,79) 1.3881 calculate D2E/DX2 analytically ! ! R93 R(78,92) 1.0835 calculate D2E/DX2 analytically ! ! R94 R(79,80) 1.3964 calculate D2E/DX2 analytically ! ! R95 R(79,91) 1.0839 calculate D2E/DX2 analytically ! ! R96 R(80,81) 1.4457 calculate D2E/DX2 analytically ! ! R97 R(81,82) 1.4118 calculate D2E/DX2 analytically ! ! R98 R(81,86) 1.3964 calculate D2E/DX2 analytically ! ! R99 R(82,83) 1.3906 calculate D2E/DX2 analytically ! ! R100 R(83,84) 1.3898 calculate D2E/DX2 analytically ! ! R101 R(83,90) 1.0809 calculate D2E/DX2 analytically ! ! R102 R(84,85) 1.4015 calculate D2E/DX2 analytically ! ! R103 R(84,89) 1.0837 calculate D2E/DX2 analytically ! ! R104 R(85,86) 1.3881 calculate D2E/DX2 analytically ! ! R105 R(85,88) 1.0835 calculate D2E/DX2 analytically ! ! R106 R(86,87) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1557 calculate D2E/DX2 analytically ! ! A2 A(2,1,74) 120.5241 calculate D2E/DX2 analytically ! ! A3 A(6,1,74) 120.3186 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7504 calculate D2E/DX2 analytically ! ! A5 A(1,2,53) 121.8588 calculate D2E/DX2 analytically ! ! A6 A(3,2,53) 118.3741 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2774 calculate D2E/DX2 analytically ! ! A8 A(2,3,51) 119.914 calculate D2E/DX2 analytically ! ! A9 A(4,3,51) 118.72 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6914 calculate D2E/DX2 analytically ! ! A11 A(3,4,30) 120.6871 calculate D2E/DX2 analytically ! ! A12 A(5,4,30) 120.6215 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.2124 calculate D2E/DX2 analytically ! ! A14 A(4,5,28) 118.7251 calculate D2E/DX2 analytically ! ! A15 A(6,5,28) 119.975 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8396 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.5753 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.5465 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 126.01 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 125.4254 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 108.1895 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 129.5897 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 108.7087 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 121.693 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 117.6968 calculate D2E/DX2 analytically ! ! A26 A(8,9,27) 121.6686 calculate D2E/DX2 analytically ! ! A27 A(10,9,27) 120.6346 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 121.3873 calculate D2E/DX2 analytically ! ! A29 A(9,10,26) 119.0719 calculate D2E/DX2 analytically ! ! A30 A(11,10,26) 119.5408 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.608 calculate D2E/DX2 analytically ! ! A32 A(10,11,25) 119.5363 calculate D2E/DX2 analytically ! ! A33 A(12,11,25) 119.8557 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 119.0218 calculate D2E/DX2 analytically ! ! A35 A(11,12,24) 120.6023 calculate D2E/DX2 analytically ! ! A36 A(13,12,24) 120.3757 calculate D2E/DX2 analytically ! ! A37 A(8,13,12) 119.5916 calculate D2E/DX2 analytically ! ! A38 A(8,13,14) 107.1551 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 133.2518 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 107.0863 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 133.3836 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 119.4983 calculate D2E/DX2 analytically ! ! A43 A(7,15,14) 108.8144 calculate D2E/DX2 analytically ! ! A44 A(7,15,16) 129.2897 calculate D2E/DX2 analytically ! ! A45 A(14,15,16) 121.8307 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 117.6494 calculate D2E/DX2 analytically ! ! A47 A(15,16,23) 121.4589 calculate D2E/DX2 analytically ! ! A48 A(17,16,23) 120.8915 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 121.3417 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 119.1185 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 119.5396 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 120.6563 calculate D2E/DX2 analytically ! ! A53 A(17,18,21) 119.5247 calculate D2E/DX2 analytically ! ! A54 A(19,18,21) 119.8155 calculate D2E/DX2 analytically ! ! A55 A(14,19,18) 118.9931 calculate D2E/DX2 analytically ! ! A56 A(14,19,20) 120.4185 calculate D2E/DX2 analytically ! ! A57 A(18,19,20) 120.5854 calculate D2E/DX2 analytically ! ! A58 A(4,30,31) 125.8208 calculate D2E/DX2 analytically ! ! A59 A(4,30,38) 125.5718 calculate D2E/DX2 analytically ! ! A60 A(31,30,38) 108.607 calculate D2E/DX2 analytically ! ! A61 A(30,31,32) 129.261 calculate D2E/DX2 analytically ! ! A62 A(30,31,36) 108.6397 calculate D2E/DX2 analytically ! ! A63 A(32,31,36) 122.0936 calculate D2E/DX2 analytically ! ! A64 A(31,32,33) 117.4655 calculate D2E/DX2 analytically ! ! A65 A(31,32,50) 121.5605 calculate D2E/DX2 analytically ! ! A66 A(33,32,50) 120.9739 calculate D2E/DX2 analytically ! ! A67 A(32,33,34) 121.3606 calculate D2E/DX2 analytically ! ! A68 A(32,33,49) 119.1435 calculate D2E/DX2 analytically ! ! A69 A(34,33,49) 119.4958 calculate D2E/DX2 analytically ! ! A70 A(33,34,35) 120.7531 calculate D2E/DX2 analytically ! ! A71 A(33,34,48) 119.4794 calculate D2E/DX2 analytically ! ! A72 A(35,34,48) 119.7673 calculate D2E/DX2 analytically ! ! A73 A(34,35,36) 119.0124 calculate D2E/DX2 analytically ! ! A74 A(34,35,47) 120.5371 calculate D2E/DX2 analytically ! ! A75 A(36,35,47) 120.4504 calculate D2E/DX2 analytically ! ! A76 A(31,36,35) 119.3128 calculate D2E/DX2 analytically ! ! A77 A(31,36,37) 107.0572 calculate D2E/DX2 analytically ! ! A78 A(35,36,37) 133.6291 calculate D2E/DX2 analytically ! ! A79 A(36,37,38) 107.0483 calculate D2E/DX2 analytically ! ! A80 A(36,37,42) 133.6444 calculate D2E/DX2 analytically ! ! A81 A(38,37,42) 119.3067 calculate D2E/DX2 analytically ! ! A82 A(30,38,37) 108.6476 calculate D2E/DX2 analytically ! ! A83 A(30,38,39) 129.2433 calculate D2E/DX2 analytically ! ! A84 A(37,38,39) 122.1038 calculate D2E/DX2 analytically ! ! A85 A(38,39,40) 117.4616 calculate D2E/DX2 analytically ! ! A86 A(38,39,46) 121.551 calculate D2E/DX2 analytically ! ! A87 A(40,39,46) 120.9874 calculate D2E/DX2 analytically ! ! A88 A(39,40,41) 121.3558 calculate D2E/DX2 analytically ! ! A89 A(39,40,45) 119.1449 calculate D2E/DX2 analytically ! ! A90 A(41,40,45) 119.4993 calculate D2E/DX2 analytically ! ! A91 A(40,41,42) 120.7577 calculate D2E/DX2 analytically ! ! A92 A(40,41,44) 119.4747 calculate D2E/DX2 analytically ! ! A93 A(42,41,44) 119.7675 calculate D2E/DX2 analytically ! ! A94 A(37,42,41) 119.0128 calculate D2E/DX2 analytically ! ! A95 A(37,42,43) 120.4531 calculate D2E/DX2 analytically ! ! A96 A(41,42,43) 120.534 calculate D2E/DX2 analytically ! ! A97 A(2,53,54) 126.0969 calculate D2E/DX2 analytically ! ! A98 A(2,53,61) 125.3823 calculate D2E/DX2 analytically ! ! A99 A(54,53,61) 108.1717 calculate D2E/DX2 analytically ! ! A100 A(53,54,55) 129.365 calculate D2E/DX2 analytically ! ! A101 A(53,54,59) 108.801 calculate D2E/DX2 analytically ! ! A102 A(55,54,59) 121.772 calculate D2E/DX2 analytically ! ! A103 A(54,55,56) 117.696 calculate D2E/DX2 analytically ! ! A104 A(54,55,73) 121.4209 calculate D2E/DX2 analytically ! ! A105 A(56,55,73) 120.883 calculate D2E/DX2 analytically ! ! A106 A(55,56,57) 121.3391 calculate D2E/DX2 analytically ! ! A107 A(55,56,72) 119.1077 calculate D2E/DX2 analytically ! ! A108 A(57,56,72) 119.5529 calculate D2E/DX2 analytically ! ! A109 A(56,57,58) 120.6376 calculate D2E/DX2 analytically ! ! A110 A(56,57,71) 119.5369 calculate D2E/DX2 analytically ! ! A111 A(58,57,71) 119.8221 calculate D2E/DX2 analytically ! ! A112 A(57,58,59) 118.9995 calculate D2E/DX2 analytically ! ! A113 A(57,58,70) 120.5858 calculate D2E/DX2 analytically ! ! A114 A(59,58,70) 120.4117 calculate D2E/DX2 analytically ! ! A115 A(54,59,58) 119.527 calculate D2E/DX2 analytically ! ! A116 A(54,59,60) 107.1111 calculate D2E/DX2 analytically ! ! A117 A(58,59,60) 133.3317 calculate D2E/DX2 analytically ! ! A118 A(59,60,61) 107.1321 calculate D2E/DX2 analytically ! ! A119 A(59,60,65) 133.2714 calculate D2E/DX2 analytically ! ! A120 A(61,60,65) 119.5954 calculate D2E/DX2 analytically ! ! A121 A(53,61,60) 108.7415 calculate D2E/DX2 analytically ! ! A122 A(53,61,62) 129.5461 calculate D2E/DX2 analytically ! ! A123 A(60,61,62) 121.7036 calculate D2E/DX2 analytically ! ! A124 A(61,62,63) 117.6876 calculate D2E/DX2 analytically ! ! A125 A(61,62,69) 121.7134 calculate D2E/DX2 analytically ! ! A126 A(63,62,69) 120.599 calculate D2E/DX2 analytically ! ! A127 A(62,63,64) 121.3872 calculate D2E/DX2 analytically ! ! A128 A(62,63,68) 119.0748 calculate D2E/DX2 analytically ! ! A129 A(64,63,68) 119.5379 calculate D2E/DX2 analytically ! ! A130 A(63,64,65) 120.6071 calculate D2E/DX2 analytically ! ! A131 A(63,64,67) 119.5354 calculate D2E/DX2 analytically ! ! A132 A(65,64,67) 119.8574 calculate D2E/DX2 analytically ! ! A133 A(60,65,64) 119.0179 calculate D2E/DX2 analytically ! ! A134 A(60,65,66) 120.3794 calculate D2E/DX2 analytically ! ! A135 A(64,65,66) 120.6025 calculate D2E/DX2 analytically ! ! A136 A(1,74,75) 125.5565 calculate D2E/DX2 analytically ! ! A137 A(1,74,82) 126.3802 calculate D2E/DX2 analytically ! ! A138 A(75,74,82) 108.0615 calculate D2E/DX2 analytically ! ! A139 A(74,75,76) 129.5853 calculate D2E/DX2 analytically ! ! A140 A(74,75,80) 108.873 calculate D2E/DX2 analytically ! ! A141 A(76,75,80) 121.4977 calculate D2E/DX2 analytically ! ! A142 A(75,76,77) 117.8382 calculate D2E/DX2 analytically ! ! A143 A(75,76,94) 121.6269 calculate D2E/DX2 analytically ! ! A144 A(77,76,94) 120.5339 calculate D2E/DX2 analytically ! ! A145 A(76,77,78) 121.3856 calculate D2E/DX2 analytically ! ! A146 A(76,77,93) 119.072 calculate D2E/DX2 analytically ! ! A147 A(78,77,93) 119.5422 calculate D2E/DX2 analytically ! ! A148 A(77,78,79) 120.5302 calculate D2E/DX2 analytically ! ! A149 A(77,78,92) 119.5733 calculate D2E/DX2 analytically ! ! A150 A(79,78,92) 119.8951 calculate D2E/DX2 analytically ! ! A151 A(78,79,80) 119.0317 calculate D2E/DX2 analytically ! ! A152 A(78,79,91) 120.5981 calculate D2E/DX2 analytically ! ! A153 A(80,79,91) 120.3694 calculate D2E/DX2 analytically ! ! A154 A(75,80,79) 119.7031 calculate D2E/DX2 analytically ! ! A155 A(75,80,81) 107.0927 calculate D2E/DX2 analytically ! ! A156 A(79,80,81) 133.1952 calculate D2E/DX2 analytically ! ! A157 A(80,81,82) 107.1124 calculate D2E/DX2 analytically ! ! A158 A(80,81,86) 133.157 calculate D2E/DX2 analytically ! ! A159 A(82,81,86) 119.7266 calculate D2E/DX2 analytically ! ! A160 A(74,82,81) 108.8598 calculate D2E/DX2 analytically ! ! A161 A(74,82,83) 129.64 calculate D2E/DX2 analytically ! ! A162 A(81,82,83) 121.469 calculate D2E/DX2 analytically ! ! A163 A(82,83,84) 117.8614 calculate D2E/DX2 analytically ! ! A164 A(82,83,90) 121.5652 calculate D2E/DX2 analytically ! ! A165 A(84,83,90) 120.5721 calculate D2E/DX2 analytically ! ! A166 A(83,84,85) 121.3921 calculate D2E/DX2 analytically ! ! A167 A(83,84,89) 119.0538 calculate D2E/DX2 analytically ! ! A168 A(85,84,89) 119.5538 calculate D2E/DX2 analytically ! ! A169 A(84,85,86) 120.5224 calculate D2E/DX2 analytically ! ! A170 A(84,85,88) 119.5801 calculate D2E/DX2 analytically ! ! A171 A(86,85,88) 119.8967 calculate D2E/DX2 analytically ! ! A172 A(81,86,85) 119.0197 calculate D2E/DX2 analytically ! ! A173 A(81,86,87) 120.3748 calculate D2E/DX2 analytically ! ! A174 A(85,86,87) 120.605 calculate D2E/DX2 analytically ! ! A175 L(5,28,29,8,-1) 180.9488 calculate D2E/DX2 analytically ! ! A176 L(3,51,52,31,-1) 179.9085 calculate D2E/DX2 analytically ! ! A177 L(5,28,29,8,-2) 179.0483 calculate D2E/DX2 analytically ! ! A178 L(3,51,52,31,-2) 181.3907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.088 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,53) 179.4261 calculate D2E/DX2 analytically ! ! D3 D(74,1,2,3) 177.4519 calculate D2E/DX2 analytically ! ! D4 D(74,1,2,53) -1.034 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2682 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -177.9724 calculate D2E/DX2 analytically ! ! D7 D(74,1,6,5) -179.809 calculate D2E/DX2 analytically ! ! D8 D(74,1,6,7) 2.4868 calculate D2E/DX2 analytically ! ! D9 D(2,1,74,75) -112.7736 calculate D2E/DX2 analytically ! ! D10 D(2,1,74,82) 66.674 calculate D2E/DX2 analytically ! ! D11 D(6,1,74,75) 66.7609 calculate D2E/DX2 analytically ! ! D12 D(6,1,74,82) -113.7916 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.614 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,51) -173.9194 calculate D2E/DX2 analytically ! ! D15 D(53,2,3,4) -178.8476 calculate D2E/DX2 analytically ! ! D16 D(53,2,3,51) 4.619 calculate D2E/DX2 analytically ! ! D17 D(1,2,53,54) 71.3131 calculate D2E/DX2 analytically ! ! D18 D(1,2,53,61) -116.284 calculate D2E/DX2 analytically ! ! D19 D(3,2,53,54) -107.1929 calculate D2E/DX2 analytically ! ! D20 D(3,2,53,61) 65.21 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.7046 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,30) 179.2886 calculate D2E/DX2 analytically ! ! D23 D(51,3,4,5) 175.8692 calculate D2E/DX2 analytically ! ! D24 D(51,3,4,30) -4.1377 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -1.7172 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,28) 174.8808 calculate D2E/DX2 analytically ! ! D27 D(30,4,5,6) 178.2896 calculate D2E/DX2 analytically ! ! D28 D(30,4,5,28) -5.1123 calculate D2E/DX2 analytically ! ! D29 D(3,4,30,31) -79.8814 calculate D2E/DX2 analytically ! ! D30 D(3,4,30,38) 100.3558 calculate D2E/DX2 analytically ! ! D31 D(5,4,30,31) 100.1116 calculate D2E/DX2 analytically ! ! D32 D(5,4,30,38) -79.6512 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 2.2091 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 179.9826 calculate D2E/DX2 analytically ! ! D35 D(28,5,6,1) -174.3468 calculate D2E/DX2 analytically ! ! D36 D(28,5,6,7) 3.4266 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,8) -116.8925 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,15) 70.9806 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 65.3745 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,15) -106.7524 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 5.6156 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,13) -175.4523 calculate D2E/DX2 analytically ! ! D43 D(15,7,8,9) 178.8683 calculate D2E/DX2 analytically ! ! D44 D(15,7,8,13) -2.1997 calculate D2E/DX2 analytically ! ! D45 D(6,7,15,14) 175.3292 calculate D2E/DX2 analytically ! ! D46 D(6,7,15,16) -1.727 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,14) 2.0271 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,16) -175.0292 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) 178.9744 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,27) -0.9985 calculate D2E/DX2 analytically ! ! D51 D(13,8,9,10) 0.1632 calculate D2E/DX2 analytically ! ! D52 D(13,8,9,27) -179.8097 calculate D2E/DX2 analytically ! ! D53 D(7,8,13,12) -178.8547 calculate D2E/DX2 analytically ! ! D54 D(7,8,13,14) 1.5175 calculate D2E/DX2 analytically ! ! D55 D(9,8,13,12) 0.1781 calculate D2E/DX2 analytically ! ! D56 D(9,8,13,14) -179.4497 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,11) -0.3402 calculate D2E/DX2 analytically ! ! D58 D(8,9,10,26) 179.7314 calculate D2E/DX2 analytically ! ! D59 D(27,9,10,11) 179.633 calculate D2E/DX2 analytically ! ! D60 D(27,9,10,26) -0.2954 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,12) 0.1773 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,25) -179.8459 calculate D2E/DX2 analytically ! ! D63 D(26,10,11,12) -179.8946 calculate D2E/DX2 analytically ! ! D64 D(26,10,11,25) 0.0822 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.1727 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,24) -179.9666 calculate D2E/DX2 analytically ! ! D67 D(25,11,12,13) -179.804 calculate D2E/DX2 analytically ! ! D68 D(25,11,12,24) 0.0567 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,8) -0.3438 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) 179.1679 calculate D2E/DX2 analytically ! ! D71 D(24,12,13,8) 179.7952 calculate D2E/DX2 analytically ! ! D72 D(24,12,13,14) -0.6931 calculate D2E/DX2 analytically ! ! D73 D(8,13,14,15) -0.2721 calculate D2E/DX2 analytically ! ! D74 D(8,13,14,19) 177.5913 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -179.8278 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,19) -1.9643 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,7) -1.0759 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,16) 176.2427 calculate D2E/DX2 analytically ! ! D79 D(19,14,15,7) -179.2919 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,16) -1.9734 calculate D2E/DX2 analytically ! ! D81 D(13,14,19,18) -176.9583 calculate D2E/DX2 analytically ! ! D82 D(13,14,19,20) 2.4171 calculate D2E/DX2 analytically ! ! D83 D(15,14,19,18) 0.6952 calculate D2E/DX2 analytically ! ! D84 D(15,14,19,20) -179.9294 calculate D2E/DX2 analytically ! ! D85 D(7,15,16,17) 178.5569 calculate D2E/DX2 analytically ! ! D86 D(7,15,16,23) -1.2842 calculate D2E/DX2 analytically ! ! D87 D(14,15,16,17) 1.8369 calculate D2E/DX2 analytically ! ! D88 D(14,15,16,23) -178.0041 calculate D2E/DX2 analytically ! ! D89 D(15,16,17,18) -0.4833 calculate D2E/DX2 analytically ! ! D90 D(15,16,17,22) 179.7109 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,18) 179.3587 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.4471 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,19) -0.7403 calculate D2E/DX2 analytically ! ! D94 D(16,17,18,21) 179.9432 calculate D2E/DX2 analytically ! ! D95 D(22,17,18,19) 179.0647 calculate D2E/DX2 analytically ! ! D96 D(22,17,18,21) -0.2518 calculate D2E/DX2 analytically ! ! D97 D(17,18,19,14) 0.6195 calculate D2E/DX2 analytically ! ! D98 D(17,18,19,20) -178.7548 calculate D2E/DX2 analytically ! ! D99 D(21,18,19,14) 179.934 calculate D2E/DX2 analytically ! ! D100 D(21,18,19,20) 0.5597 calculate D2E/DX2 analytically ! ! D101 D(4,30,31,32) -0.6695 calculate D2E/DX2 analytically ! ! D102 D(4,30,31,36) -179.7992 calculate D2E/DX2 analytically ! ! D103 D(38,30,31,32) 179.1269 calculate D2E/DX2 analytically ! ! D104 D(38,30,31,36) -0.0028 calculate D2E/DX2 analytically ! ! D105 D(4,30,38,37) 179.8675 calculate D2E/DX2 analytically ! ! D106 D(4,30,38,39) -0.97 calculate D2E/DX2 analytically ! ! D107 D(31,30,38,37) 0.0704 calculate D2E/DX2 analytically ! ! D108 D(31,30,38,39) 179.233 calculate D2E/DX2 analytically ! ! D109 D(30,31,32,33) -179.5232 calculate D2E/DX2 analytically ! ! D110 D(30,31,32,50) 0.4042 calculate D2E/DX2 analytically ! ! D111 D(36,31,32,33) -0.4965 calculate D2E/DX2 analytically ! ! D112 D(36,31,32,50) 179.4309 calculate D2E/DX2 analytically ! ! D113 D(30,31,36,35) 179.6496 calculate D2E/DX2 analytically ! ! D114 D(30,31,36,37) -0.0636 calculate D2E/DX2 analytically ! ! D115 D(32,31,36,35) 0.445 calculate D2E/DX2 analytically ! ! D116 D(32,31,36,37) -179.2683 calculate D2E/DX2 analytically ! ! D117 D(31,32,33,34) 0.2087 calculate D2E/DX2 analytically ! ! D118 D(31,32,33,49) -179.8947 calculate D2E/DX2 analytically ! ! D119 D(50,32,33,34) -179.7191 calculate D2E/DX2 analytically ! ! D120 D(50,32,33,49) 0.1775 calculate D2E/DX2 analytically ! ! D121 D(32,33,34,35) 0.13 calculate D2E/DX2 analytically ! ! D122 D(32,33,34,48) 179.9793 calculate D2E/DX2 analytically ! ! D123 D(49,33,34,35) -179.7662 calculate D2E/DX2 analytically ! ! D124 D(49,33,34,48) 0.083 calculate D2E/DX2 analytically ! ! D125 D(33,34,35,36) -0.188 calculate D2E/DX2 analytically ! ! D126 D(33,34,35,47) 179.7002 calculate D2E/DX2 analytically ! ! D127 D(48,34,35,36) 179.9632 calculate D2E/DX2 analytically ! ! D128 D(48,34,35,47) -0.1486 calculate D2E/DX2 analytically ! ! D129 D(34,35,36,31) -0.0902 calculate D2E/DX2 analytically ! ! D130 D(34,35,36,37) 179.5311 calculate D2E/DX2 analytically ! ! D131 D(47,35,36,31) -179.9785 calculate D2E/DX2 analytically ! ! D132 D(47,35,36,37) -0.3572 calculate D2E/DX2 analytically ! ! D133 D(31,36,37,38) 0.1053 calculate D2E/DX2 analytically ! ! D134 D(31,36,37,42) -179.6035 calculate D2E/DX2 analytically ! ! D135 D(35,36,37,38) -179.5493 calculate D2E/DX2 analytically ! ! D136 D(35,36,37,42) 0.7419 calculate D2E/DX2 analytically ! ! D137 D(36,37,38,30) -0.1083 calculate D2E/DX2 analytically ! ! D138 D(36,37,38,39) -179.3427 calculate D2E/DX2 analytically ! ! D139 D(42,37,38,30) 179.65 calculate D2E/DX2 analytically ! ! D140 D(42,37,38,39) 0.4157 calculate D2E/DX2 analytically ! ! D141 D(36,37,42,41) 179.6045 calculate D2E/DX2 analytically ! ! D142 D(36,37,42,43) -0.3016 calculate D2E/DX2 analytically ! ! D143 D(38,37,42,41) -0.0762 calculate D2E/DX2 analytically ! ! D144 D(38,37,42,43) -179.9823 calculate D2E/DX2 analytically ! ! D145 D(30,38,39,40) -179.5364 calculate D2E/DX2 analytically ! ! D146 D(30,38,39,46) 0.4088 calculate D2E/DX2 analytically ! ! D147 D(37,38,39,40) -0.4731 calculate D2E/DX2 analytically ! ! D148 D(37,38,39,46) 179.4721 calculate D2E/DX2 analytically ! ! D149 D(38,39,40,41) 0.2057 calculate D2E/DX2 analytically ! ! D150 D(38,39,40,45) -179.8915 calculate D2E/DX2 analytically ! ! D151 D(46,39,40,41) -179.7399 calculate D2E/DX2 analytically ! ! D152 D(46,39,40,45) 0.1629 calculate D2E/DX2 analytically ! ! D153 D(39,40,41,42) 0.1184 calculate D2E/DX2 analytically ! ! D154 D(39,40,41,44) 179.9809 calculate D2E/DX2 analytically ! ! D155 D(45,40,41,42) -179.784 calculate D2E/DX2 analytically ! ! D156 D(45,40,41,44) 0.0785 calculate D2E/DX2 analytically ! ! D157 D(40,41,42,37) -0.1822 calculate D2E/DX2 analytically ! ! D158 D(40,41,42,43) 179.7238 calculate D2E/DX2 analytically ! ! D159 D(44,41,42,37) 179.9557 calculate D2E/DX2 analytically ! ! D160 D(44,41,42,43) -0.1383 calculate D2E/DX2 analytically ! ! D161 D(2,53,54,55) -1.6896 calculate D2E/DX2 analytically ! ! D162 D(2,53,54,59) 175.4367 calculate D2E/DX2 analytically ! ! D163 D(61,53,54,55) -175.1756 calculate D2E/DX2 analytically ! ! D164 D(61,53,54,59) 1.9507 calculate D2E/DX2 analytically ! ! D165 D(2,53,61,60) -175.6617 calculate D2E/DX2 analytically ! ! D166 D(2,53,61,62) 5.4235 calculate D2E/DX2 analytically ! ! D167 D(54,53,61,60) -2.1173 calculate D2E/DX2 analytically ! ! D168 D(54,53,61,62) 178.9679 calculate D2E/DX2 analytically ! ! D169 D(53,54,55,56) 178.5773 calculate D2E/DX2 analytically ! ! D170 D(53,54,55,73) -1.3255 calculate D2E/DX2 analytically ! ! D171 D(59,54,55,56) 1.7775 calculate D2E/DX2 analytically ! ! D172 D(59,54,55,73) -178.1253 calculate D2E/DX2 analytically ! ! D173 D(53,54,59,58) -179.2992 calculate D2E/DX2 analytically ! ! D174 D(53,54,59,60) -1.0366 calculate D2E/DX2 analytically ! ! D175 D(55,54,59,58) -1.9124 calculate D2E/DX2 analytically ! ! D176 D(55,54,59,60) 176.3503 calculate D2E/DX2 analytically ! ! D177 D(54,55,56,57) -0.4692 calculate D2E/DX2 analytically ! ! D178 D(54,55,56,72) 179.7367 calculate D2E/DX2 analytically ! ! D179 D(73,55,56,57) 179.4342 calculate D2E/DX2 analytically ! ! D180 D(73,55,56,72) -0.36 calculate D2E/DX2 analytically ! ! D181 D(55,56,57,58) -0.7118 calculate D2E/DX2 analytically ! ! D182 D(55,56,57,71) 179.9541 calculate D2E/DX2 analytically ! ! D183 D(72,56,57,58) 179.0814 calculate D2E/DX2 analytically ! ! D184 D(72,56,57,71) -0.2527 calculate D2E/DX2 analytically ! ! D185 D(56,57,58,59) 0.592 calculate D2E/DX2 analytically ! ! D186 D(56,57,58,70) -178.7842 calculate D2E/DX2 analytically ! ! D187 D(71,57,58,59) 179.9242 calculate D2E/DX2 analytically ! ! D188 D(71,57,58,70) 0.548 calculate D2E/DX2 analytically ! ! D189 D(57,58,59,54) 0.68 calculate D2E/DX2 analytically ! ! D190 D(57,58,59,60) -177.037 calculate D2E/DX2 analytically ! ! D191 D(70,58,59,54) -179.9428 calculate D2E/DX2 analytically ! ! D192 D(70,58,59,60) 2.3402 calculate D2E/DX2 analytically ! ! D193 D(54,59,60,61) -0.2608 calculate D2E/DX2 analytically ! ! D194 D(54,59,60,65) -179.8654 calculate D2E/DX2 analytically ! ! D195 D(58,59,60,61) 177.6608 calculate D2E/DX2 analytically ! ! D196 D(58,59,60,65) -1.9438 calculate D2E/DX2 analytically ! ! D197 D(59,60,61,53) 1.4599 calculate D2E/DX2 analytically ! ! D198 D(59,60,61,62) -179.5236 calculate D2E/DX2 analytically ! ! D199 D(65,60,61,53) -178.8712 calculate D2E/DX2 analytically ! ! D200 D(65,60,61,62) 0.1453 calculate D2E/DX2 analytically ! ! D201 D(59,60,65,64) 179.2559 calculate D2E/DX2 analytically ! ! D202 D(59,60,65,66) -0.6144 calculate D2E/DX2 analytically ! ! D203 D(61,60,65,64) -0.3095 calculate D2E/DX2 analytically ! ! D204 D(61,60,65,66) 179.8202 calculate D2E/DX2 analytically ! ! D205 D(53,61,62,63) 178.9563 calculate D2E/DX2 analytically ! ! D206 D(53,61,62,69) -1.0615 calculate D2E/DX2 analytically ! ! D207 D(60,61,62,63) 0.1641 calculate D2E/DX2 analytically ! ! D208 D(60,61,62,69) -179.8536 calculate D2E/DX2 analytically ! ! D209 D(61,62,63,64) -0.311 calculate D2E/DX2 analytically ! ! D210 D(61,62,63,68) 179.7272 calculate D2E/DX2 analytically ! ! D211 D(69,62,63,64) 179.7065 calculate D2E/DX2 analytically ! ! D212 D(69,62,63,68) -0.2552 calculate D2E/DX2 analytically ! ! D213 D(62,63,64,65) 0.1497 calculate D2E/DX2 analytically ! ! D214 D(62,63,64,67) -179.8901 calculate D2E/DX2 analytically ! ! D215 D(68,63,64,65) -179.8887 calculate D2E/DX2 analytically ! ! D216 D(68,63,64,67) 0.0714 calculate D2E/DX2 analytically ! ! D217 D(63,64,65,60) 0.1677 calculate D2E/DX2 analytically ! ! D218 D(63,64,65,66) -179.9624 calculate D2E/DX2 analytically ! ! D219 D(67,64,65,60) -179.7923 calculate D2E/DX2 analytically ! ! D220 D(67,64,65,66) 0.0776 calculate D2E/DX2 analytically ! ! D221 D(1,74,75,76) 2.1013 calculate D2E/DX2 analytically ! ! D222 D(1,74,75,80) 179.672 calculate D2E/DX2 analytically ! ! D223 D(82,74,75,76) -177.4308 calculate D2E/DX2 analytically ! ! D224 D(82,74,75,80) 0.1398 calculate D2E/DX2 analytically ! ! D225 D(1,74,82,81) -179.7711 calculate D2E/DX2 analytically ! ! D226 D(1,74,82,83) 2.2745 calculate D2E/DX2 analytically ! ! D227 D(75,74,82,81) -0.2438 calculate D2E/DX2 analytically ! ! D228 D(75,74,82,83) -178.1982 calculate D2E/DX2 analytically ! ! D229 D(74,75,76,77) 178.5933 calculate D2E/DX2 analytically ! ! D230 D(74,75,76,94) -1.0374 calculate D2E/DX2 analytically ! ! D231 D(80,75,76,77) 1.2894 calculate D2E/DX2 analytically ! ! D232 D(80,75,76,94) -178.3413 calculate D2E/DX2 analytically ! ! D233 D(74,75,80,79) -179.0389 calculate D2E/DX2 analytically ! ! D234 D(74,75,80,81) 0.0147 calculate D2E/DX2 analytically ! ! D235 D(76,75,80,79) -1.2345 calculate D2E/DX2 analytically ! ! D236 D(76,75,80,81) 177.819 calculate D2E/DX2 analytically ! ! D237 D(75,76,77,78) -0.4605 calculate D2E/DX2 analytically ! ! D238 D(75,76,77,93) 179.7207 calculate D2E/DX2 analytically ! ! D239 D(94,76,77,78) 179.1744 calculate D2E/DX2 analytically ! ! D240 D(94,76,77,93) -0.6443 calculate D2E/DX2 analytically ! ! D241 D(76,77,78,79) -0.4328 calculate D2E/DX2 analytically ! ! D242 D(76,77,78,92) 179.9864 calculate D2E/DX2 analytically ! ! D243 D(93,77,78,79) 179.3851 calculate D2E/DX2 analytically ! ! D244 D(93,77,78,92) -0.1957 calculate D2E/DX2 analytically ! ! D245 D(77,78,79,80) 0.5015 calculate D2E/DX2 analytically ! ! D246 D(77,78,79,91) -179.1654 calculate D2E/DX2 analytically ! ! D247 D(92,78,79,80) -179.919 calculate D2E/DX2 analytically ! ! D248 D(92,78,79,91) 0.4141 calculate D2E/DX2 analytically ! ! D249 D(78,79,80,75) 0.3097 calculate D2E/DX2 analytically ! ! D250 D(78,79,80,81) -178.4493 calculate D2E/DX2 analytically ! ! D251 D(91,79,80,75) 179.9774 calculate D2E/DX2 analytically ! ! D252 D(91,79,80,81) 1.2184 calculate D2E/DX2 analytically ! ! D253 D(75,80,81,82) -0.1621 calculate D2E/DX2 analytically ! ! D254 D(75,80,81,86) 179.0776 calculate D2E/DX2 analytically ! ! D255 D(79,80,81,82) 178.7102 calculate D2E/DX2 analytically ! ! D256 D(79,80,81,86) -2.0501 calculate D2E/DX2 analytically ! ! D257 D(80,81,82,74) 0.2504 calculate D2E/DX2 analytically ! ! D258 D(80,81,82,83) 178.4036 calculate D2E/DX2 analytically ! ! D259 D(86,81,82,74) -179.1109 calculate D2E/DX2 analytically ! ! D260 D(86,81,82,83) -0.9578 calculate D2E/DX2 analytically ! ! D261 D(80,81,86,85) -178.9751 calculate D2E/DX2 analytically ! ! D262 D(80,81,86,87) 0.792 calculate D2E/DX2 analytically ! ! D263 D(82,81,86,85) 0.1882 calculate D2E/DX2 analytically ! ! D264 D(82,81,86,87) 179.9553 calculate D2E/DX2 analytically ! ! D265 D(74,82,83,84) 178.7814 calculate D2E/DX2 analytically ! ! D266 D(74,82,83,90) -0.7983 calculate D2E/DX2 analytically ! ! D267 D(81,82,83,84) 1.0512 calculate D2E/DX2 analytically ! ! D268 D(81,82,83,90) -178.5285 calculate D2E/DX2 analytically ! ! D269 D(82,83,84,85) -0.408 calculate D2E/DX2 analytically ! ! D270 D(82,83,84,89) 179.7759 calculate D2E/DX2 analytically ! ! D271 D(90,83,84,85) 179.1761 calculate D2E/DX2 analytically ! ! D272 D(90,83,84,89) -0.64 calculate D2E/DX2 analytically ! ! D273 D(83,84,85,86) -0.3369 calculate D2E/DX2 analytically ! ! D274 D(83,84,85,88) -179.9979 calculate D2E/DX2 analytically ! ! D275 D(89,84,85,86) 179.4783 calculate D2E/DX2 analytically ! ! D276 D(89,84,85,88) -0.1827 calculate D2E/DX2 analytically ! ! D277 D(84,85,86,81) 0.442 calculate D2E/DX2 analytically ! ! D278 D(84,85,86,87) -179.3245 calculate D2E/DX2 analytically ! ! D279 D(88,85,86,81) -179.8981 calculate D2E/DX2 analytically ! ! D280 D(88,85,86,87) 0.3354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C56H32N6 Framework group C1[X(C56H32N6)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662984 -0.006734 -0.004485 2 6 0 -0.041641 1.199068 -0.206793 3 6 0 -1.449547 1.190035 -0.231021 4 6 0 -2.171493 0.015321 -0.004442 5 6 0 -1.468671 -1.168388 0.234973 6 6 0 -0.061484 -1.198003 0.214973 7 7 0 0.590491 -2.423518 0.464643 8 6 0 0.533496 -3.571334 -0.347259 9 6 0 -0.059944 -3.747450 -1.593559 10 6 0 0.052616 -4.996883 -2.191898 11 6 0 0.744857 -6.044582 -1.569483 12 6 0 1.337553 -5.860779 -0.327649 13 6 0 1.231349 -4.616065 0.296075 14 6 0 1.701941 -4.098433 1.562517 15 6 0 1.279637 -2.754048 1.643728 16 6 0 1.503840 -1.982419 2.777989 17 6 0 2.199152 -2.568167 3.829610 18 6 0 2.650740 -3.892855 3.756773 19 6 0 2.400462 -4.665313 2.630267 20 1 0 2.732724 -5.695816 2.583311 21 1 0 3.190708 -4.319660 4.593548 22 1 0 2.391337 -1.986584 4.723540 23 1 0 1.149750 -0.962933 2.846052 24 1 0 1.873292 -6.670855 0.153330 25 1 0 0.816177 -7.005842 -2.064192 26 1 0 -0.404944 -5.159953 -3.160594 27 1 0 -0.592324 -2.945259 -2.087824 28 6 0 -2.203396 -2.346967 0.576290 29 7 0 -2.803409 -3.283773 0.873364 30 7 0 -3.582559 0.023481 -0.016859 31 6 0 -4.409606 0.440898 1.034633 32 6 0 -4.059897 0.915221 2.294607 33 6 0 -5.092552 1.255008 3.161177 34 6 0 -6.436013 1.121259 2.783230 35 6 0 -6.775346 0.639997 1.525497 36 6 0 -5.756645 0.292787 0.635675 37 6 0 -5.744698 -0.234347 -0.712685 38 6 0 -4.390892 -0.390201 -1.084424 39 6 0 -4.018375 -0.868037 -2.336608 40 6 0 -5.035206 -1.202958 -3.223519 41 6 0 -6.385240 -1.061109 -2.872846 42 6 0 -6.747183 -0.576695 -1.622628 43 1 0 -7.791912 -0.464305 -1.356967 44 1 0 -7.153007 -1.331123 -3.588023 45 1 0 -4.775804 -1.579681 -4.205944 46 1 0 -2.977682 -0.976035 -2.615178 47 1 0 -7.815093 0.533461 1.238732 48 1 0 -7.216541 1.394872 3.483063 49 1 0 -4.850913 1.629127 4.149108 50 1 0 -3.024558 1.016769 2.594623 51 6 0 -2.164858 2.382861 -0.564438 52 7 0 -2.749322 3.331275 -0.855613 53 7 0 0.624692 2.424257 -0.419228 54 6 0 1.331036 2.792602 -1.576666 55 6 0 1.566529 2.062321 -2.735470 56 6 0 2.279303 2.681534 -3.755759 57 6 0 2.737725 3.999665 -3.628579 58 6 0 2.477305 4.731502 -2.477564 59 6 0 1.761229 4.130288 -1.440742 60 6 0 1.278951 4.604653 -0.161985 61 6 0 0.566785 3.541973 0.433936 62 6 0 -0.039348 3.675451 1.679350 63 6 0 0.075244 4.900835 2.325413 64 6 0 0.781150 5.966099 1.750106 65 6 0 1.386359 5.824549 0.508738 66 1 0 1.932752 6.648206 0.064178 67 1 0 0.853041 6.907819 2.280989 68 1 0 -0.392000 5.030960 3.294459 69 1 0 -0.583596 2.859810 2.137573 70 1 0 2.815303 5.757337 -2.388041 71 1 0 3.291222 4.453505 -4.441952 72 1 0 2.479670 2.131613 -4.667758 73 1 0 1.208579 1.048359 -2.845015 74 7 0 2.075738 -0.025515 -0.030590 75 6 0 2.867331 -0.659054 -1.005212 76 6 0 2.480798 -1.352843 -2.147245 77 6 0 3.480972 -1.862384 -2.966723 78 6 0 4.836930 -1.678617 -2.663872 79 6 0 5.216995 -0.969349 -1.532803 80 6 0 4.228270 -0.450086 -0.694531 81 6 0 4.271449 0.340320 0.515202 82 6 0 2.935116 0.588498 0.897213 83 6 0 2.630570 1.302535 2.051028 84 6 0 3.687118 1.788091 2.812213 85 6 0 5.019302 1.562054 2.440182 86 6 0 5.318101 0.835317 1.295881 87 1 0 6.347860 0.650430 1.012821 88 1 0 5.820354 1.954169 3.055454 89 1 0 3.471809 2.350353 3.713304 90 1 0 1.608204 1.473331 2.357413 91 1 0 6.265288 -0.815048 -1.304745 92 1 0 5.592506 -2.088785 -3.323318 93 1 0 3.202295 -2.410229 -3.859263 94 1 0 1.439100 -1.491323 -2.401052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0531931 0.0437346 0.0332412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1990 symmetry adapted cartesian basis functions of A symmetry. There are 1866 symmetry adapted basis functions of A symmetry. 1866 basis functions, 2860 primitive gaussians, 1990 cartesian basis functions 205 alpha electrons 205 beta electrons nuclear repulsion energy 8732.2882593318 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 8732.2701558110 Hartrees. One-electron integrals computed using PRISM. NBasis= 1866 RedAO= T EigKep= 1.27D-06 NBF= 1866 NBsUse= 1826 1.00D-06 EigRej= 9.68D-07 NBFU= 1826 Initial guess from the checkpoint file: "/scratch/webmo-77271/779/Gau-165899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 161054787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2756 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 5936. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 5973 5936. Error on total polarization charges = 0.09891 SCF Done: E(RB3LYP) = -2482.49741943 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -11.36 (included in total energy above) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1826 NBasis= 1866 NAE= 205 NBE= 205 NFC= 0 NFV= 0 NROrb= 1826 NOA= 205 NOB= 205 NVA= 1621 NVB= 1621 **** Warning!!: The largest alpha MO coefficient is 0.97825530D+02 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 285 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 285 vectors produced by pass 0 Test12= 3.32D-13 1.00D-09 XBig12= 1.12D+03 8.41D+00. AX will form 30 AO Fock derivatives at one time. 282 vectors produced by pass 1 Test12= 3.32D-13 1.00D-09 XBig12= 1.69D+02 1.88D+00. 282 vectors produced by pass 2 Test12= 3.32D-13 1.00D-09 XBig12= 9.97D+00 2.62D-01. 282 vectors produced by pass 3 Test12= 3.32D-13 1.00D-09 XBig12= 7.40D-02 2.10D-02. 282 vectors produced by pass 4 Test12= 3.32D-13 1.00D-09 XBig12= 2.51D-04 8.62D-04. 275 vectors produced by pass 5 Test12= 3.32D-13 1.00D-09 XBig12= 5.73D-07 3.87D-05. 140 vectors produced by pass 6 Test12= 3.32D-13 1.00D-09 XBig12= 1.09D-09 1.85D-06. 10 vectors produced by pass 7 Test12= 3.32D-13 1.00D-09 XBig12= 1.96D-12 9.80D-08. 2 vectors produced by pass 8 Test12= 3.32D-13 1.00D-09 XBig12= 4.39D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1840 with 285 vectors. Isotropic polarizability for W= 0.000000 1112.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38124 -14.38106 -14.37957 -14.37880 -14.33875 Alpha occ. eigenvalues -- -14.33875 -10.27831 -10.27807 -10.27803 -10.27057 Alpha occ. eigenvalues -- -10.25652 -10.25642 -10.24024 -10.24023 -10.22274 Alpha occ. eigenvalues -- -10.22270 -10.22268 -10.22265 -10.22240 -10.22225 Alpha occ. eigenvalues -- -10.22048 -10.22043 -10.18447 -10.18431 -10.18425 Alpha occ. eigenvalues -- -10.18407 -10.18390 -10.18384 -10.18249 -10.18207 Alpha occ. eigenvalues -- -10.17999 -10.17992 -10.17985 -10.17982 -10.17886 Alpha occ. eigenvalues -- -10.17874 -10.17841 -10.17837 -10.17825 -10.17811 Alpha occ. eigenvalues -- -10.17794 -10.17793 -10.17764 -10.17732 -10.17692 Alpha occ. eigenvalues -- -10.17689 -10.17688 -10.17683 -10.17677 -10.17666 Alpha occ. eigenvalues -- -10.17621 -10.17619 -10.17523 -10.17506 -10.17116 Alpha occ. eigenvalues -- -10.17104 -10.17095 -10.17094 -10.17094 -10.17090 Alpha occ. eigenvalues -- -10.16997 -10.16985 -1.02821 -1.01599 -1.01305 Alpha occ. eigenvalues -- -0.99912 -0.94366 -0.94069 -0.91903 -0.87946 Alpha occ. eigenvalues -- -0.87683 -0.86200 -0.85928 -0.85900 -0.85879 Alpha occ. eigenvalues -- -0.85710 -0.85174 -0.82675 -0.81856 -0.79403 Alpha occ. eigenvalues -- -0.78945 -0.78826 -0.77709 -0.76320 -0.76242 Alpha occ. eigenvalues -- -0.76238 -0.76042 -0.75094 -0.75031 -0.74175 Alpha occ. eigenvalues -- -0.72826 -0.72794 -0.72788 -0.72632 -0.72621 Alpha occ. eigenvalues -- -0.69427 -0.68968 -0.66335 -0.65710 -0.64313 Alpha occ. eigenvalues -- -0.64225 -0.62827 -0.62028 -0.61918 -0.61860 Alpha occ. eigenvalues -- -0.61686 -0.61611 -0.59958 -0.59601 -0.58826 Alpha occ. eigenvalues -- -0.58577 -0.58575 -0.58344 -0.57559 -0.56924 Alpha occ. eigenvalues -- -0.55763 -0.54539 -0.54317 -0.53014 -0.52763 Alpha occ. eigenvalues -- -0.52729 -0.52368 -0.52258 -0.51813 -0.51384 Alpha occ. eigenvalues -- -0.51014 -0.49969 -0.49904 -0.47326 -0.46960 Alpha occ. eigenvalues -- -0.46902 -0.46884 -0.46735 -0.46318 -0.46284 Alpha occ. eigenvalues -- -0.46101 -0.45754 -0.44899 -0.44794 -0.44537 Alpha occ. eigenvalues -- -0.44328 -0.44316 -0.44140 -0.43901 -0.43604 Alpha occ. eigenvalues -- -0.43555 -0.43530 -0.43518 -0.43452 -0.43346 Alpha occ. eigenvalues -- -0.43276 -0.43076 -0.42574 -0.42510 -0.42382 Alpha occ. eigenvalues -- -0.42325 -0.42212 -0.40431 -0.40170 -0.39907 Alpha occ. eigenvalues -- -0.37831 -0.37628 -0.37495 -0.37410 -0.37381 Alpha occ. eigenvalues -- -0.37363 -0.37315 -0.37282 -0.37204 -0.37079 Alpha occ. eigenvalues -- -0.36997 -0.36803 -0.36664 -0.36415 -0.36299 Alpha occ. eigenvalues -- -0.35034 -0.35005 -0.34963 -0.34812 -0.34788 Alpha occ. eigenvalues -- -0.34715 -0.34653 -0.34583 -0.34344 -0.34285 Alpha occ. eigenvalues -- -0.34035 -0.33818 -0.30195 -0.30001 -0.29582 Alpha occ. eigenvalues -- -0.29399 -0.29185 -0.28844 -0.27083 -0.26710 Alpha occ. eigenvalues -- -0.26623 -0.26044 -0.22990 -0.22939 -0.22909 Alpha occ. eigenvalues -- -0.22840 -0.22487 -0.22155 -0.22132 -0.21536 Alpha virt. eigenvalues -- -0.10011 -0.08552 -0.04836 -0.04693 -0.04664 Alpha virt. eigenvalues -- -0.04302 -0.01470 -0.01295 -0.01263 -0.01063 Alpha virt. eigenvalues -- -0.00823 -0.00724 -0.00303 -0.00069 0.00070 Alpha virt. eigenvalues -- 0.00113 0.00562 0.00810 0.00962 0.01052 Alpha virt. eigenvalues -- 0.01617 0.01672 0.01712 0.01791 0.01985 Alpha virt. eigenvalues -- 0.02030 0.02185 0.02257 0.02591 0.02704 Alpha virt. eigenvalues -- 0.02732 0.02933 0.03338 0.03400 0.03839 Alpha virt. eigenvalues -- 0.03854 0.04018 0.04363 0.04429 0.04770 Alpha virt. eigenvalues -- 0.04803 0.05018 0.05081 0.05631 0.05636 Alpha virt. eigenvalues -- 0.05704 0.05879 0.06159 0.06190 0.06405 Alpha virt. eigenvalues -- 0.06785 0.06956 0.07155 0.07295 0.07373 Alpha virt. eigenvalues -- 0.07537 0.07859 0.08214 0.08527 0.08639 Alpha virt. eigenvalues -- 0.08719 0.08854 0.09313 0.09457 0.09534 Alpha virt. eigenvalues -- 0.09662 0.09716 0.10175 0.10264 0.10475 Alpha virt. eigenvalues -- 0.10530 0.10770 0.10895 0.11063 0.11195 Alpha virt. eigenvalues -- 0.11592 0.11702 0.11772 0.11811 0.11908 Alpha virt. eigenvalues -- 0.12191 0.12231 0.12396 0.12458 0.12529 Alpha virt. eigenvalues -- 0.12762 0.13081 0.13137 0.13240 0.13668 Alpha virt. eigenvalues -- 0.13670 0.13747 0.13757 0.13986 0.14045 Alpha virt. eigenvalues -- 0.14267 0.14346 0.14514 0.14615 0.14779 Alpha virt. eigenvalues -- 0.14930 0.14993 0.15236 0.15329 0.15495 Alpha virt. eigenvalues -- 0.15615 0.15688 0.15776 0.15898 0.15950 Alpha virt. eigenvalues -- 0.16198 0.16253 0.16312 0.16425 0.16500 Alpha virt. eigenvalues -- 0.16585 0.16661 0.16875 0.16968 0.17013 Alpha virt. eigenvalues -- 0.17187 0.17296 0.17386 0.17485 0.17568 Alpha virt. eigenvalues -- 0.17658 0.17947 0.17991 0.18072 0.18271 Alpha virt. eigenvalues -- 0.18388 0.18440 0.18582 0.18680 0.18718 Alpha virt. eigenvalues -- 0.18983 0.19101 0.19274 0.19554 0.19601 Alpha virt. eigenvalues -- 0.19707 0.19768 0.19958 0.20113 0.20194 Alpha virt. eigenvalues -- 0.20302 0.20566 0.20649 0.20722 0.20749 Alpha virt. eigenvalues -- 0.20843 0.20920 0.21104 0.21174 0.21279 Alpha virt. eigenvalues -- 0.21465 0.21527 0.21611 0.22000 0.22033 Alpha virt. eigenvalues -- 0.22216 0.22259 0.22313 0.22613 0.22728 Alpha virt. eigenvalues -- 0.22825 0.22853 0.22935 0.23019 0.23094 Alpha virt. eigenvalues -- 0.23252 0.23589 0.23705 0.23771 0.23944 Alpha virt. eigenvalues -- 0.24084 0.24175 0.24246 0.24339 0.24474 Alpha virt. eigenvalues -- 0.24579 0.24617 0.24796 0.24860 0.24921 Alpha virt. eigenvalues -- 0.25017 0.25079 0.25318 0.25585 0.25654 Alpha virt. eigenvalues -- 0.25666 0.25949 0.26002 0.26161 0.26350 Alpha virt. eigenvalues -- 0.26413 0.26452 0.26493 0.26697 0.26817 Alpha virt. eigenvalues -- 0.26895 0.26941 0.27075 0.27171 0.27234 Alpha virt. eigenvalues -- 0.27509 0.27565 0.27578 0.27667 0.27883 Alpha virt. eigenvalues -- 0.28016 0.28076 0.28304 0.28461 0.28484 Alpha virt. eigenvalues -- 0.28538 0.28647 0.28780 0.29127 0.29161 Alpha virt. eigenvalues -- 0.29421 0.29493 0.29537 0.29679 0.29951 Alpha virt. eigenvalues -- 0.29961 0.30129 0.30332 0.30344 0.30476 Alpha virt. eigenvalues -- 0.30529 0.30648 0.30719 0.30781 0.30904 Alpha virt. eigenvalues -- 0.31073 0.31457 0.31647 0.31928 0.31973 Alpha virt. eigenvalues -- 0.32114 0.32182 0.32404 0.32539 0.32685 Alpha virt. eigenvalues -- 0.32825 0.32955 0.33104 0.33154 0.33203 Alpha virt. eigenvalues -- 0.33315 0.33450 0.33476 0.33549 0.33665 Alpha virt. eigenvalues -- 0.33897 0.33945 0.34155 0.34236 0.34680 Alpha virt. eigenvalues -- 0.34834 0.34868 0.35164 0.35367 0.35469 Alpha virt. eigenvalues -- 0.35587 0.35755 0.35856 0.35896 0.36007 Alpha virt. eigenvalues -- 0.36216 0.36308 0.36641 0.36852 0.37157 Alpha virt. eigenvalues -- 0.37317 0.37581 0.37659 0.37942 0.38004 Alpha virt. eigenvalues -- 0.38329 0.38476 0.38543 0.38690 0.38851 Alpha virt. eigenvalues -- 0.39014 0.39155 0.39657 0.39713 0.39884 Alpha virt. eigenvalues -- 0.40000 0.40135 0.40562 0.40684 0.41047 Alpha virt. eigenvalues -- 0.41224 0.41324 0.41510 0.41793 0.42096 Alpha virt. eigenvalues -- 0.42380 0.42508 0.42901 0.43133 0.43364 Alpha virt. eigenvalues -- 0.43536 0.43647 0.43744 0.44148 0.44439 Alpha virt. eigenvalues -- 0.44457 0.44987 0.45271 0.45435 0.46093 Alpha virt. eigenvalues -- 0.46611 0.46725 0.46956 0.47794 0.47875 Alpha virt. eigenvalues -- 0.48434 0.48922 0.49093 0.49646 0.49929 Alpha virt. eigenvalues -- 0.50140 0.50513 0.50699 0.50891 0.51223 Alpha virt. eigenvalues -- 0.51370 0.51750 0.51968 0.52084 0.52110 Alpha virt. eigenvalues -- 0.52213 0.52355 0.52671 0.52844 0.53016 Alpha virt. eigenvalues -- 0.53105 0.53208 0.53354 0.53557 0.53686 Alpha virt. eigenvalues -- 0.53774 0.53867 0.54056 0.54260 0.54470 Alpha virt. eigenvalues -- 0.54780 0.54815 0.54915 0.55512 0.55534 Alpha virt. eigenvalues -- 0.55614 0.55740 0.55802 0.55949 0.56276 Alpha virt. eigenvalues -- 0.56372 0.56443 0.56494 0.56764 0.56901 Alpha virt. eigenvalues -- 0.57005 0.57410 0.57588 0.57752 0.57902 Alpha virt. eigenvalues -- 0.58242 0.58369 0.58548 0.58852 0.59015 Alpha virt. eigenvalues -- 0.59337 0.59481 0.59612 0.59786 0.59854 Alpha virt. eigenvalues -- 0.59981 0.60260 0.60344 0.60381 0.60463 Alpha virt. eigenvalues -- 0.60857 0.60943 0.61184 0.61232 0.61459 Alpha virt. eigenvalues -- 0.61466 0.61760 0.61993 0.62345 0.62576 Alpha virt. eigenvalues -- 0.62774 0.63277 0.63492 0.63665 0.63896 Alpha virt. eigenvalues -- 0.64096 0.64108 0.64261 0.64408 0.64459 Alpha virt. eigenvalues -- 0.64655 0.64935 0.65052 0.65096 0.65240 Alpha virt. eigenvalues -- 0.65403 0.65463 0.65958 0.66067 0.66359 Alpha virt. eigenvalues -- 0.66452 0.66482 0.66680 0.66947 0.67183 Alpha virt. eigenvalues -- 0.67316 0.67362 0.67654 0.67675 0.67843 Alpha virt. eigenvalues -- 0.67945 0.67967 0.68409 0.68439 0.68661 Alpha virt. eigenvalues -- 0.68950 0.69008 0.69125 0.69299 0.69387 Alpha virt. eigenvalues -- 0.69482 0.69675 0.69878 0.70019 0.70331 Alpha virt. eigenvalues -- 0.70555 0.70660 0.70781 0.70957 0.71098 Alpha virt. eigenvalues -- 0.71184 0.71340 0.71626 0.71711 0.72086 Alpha virt. eigenvalues -- 0.72185 0.72508 0.72701 0.72852 0.72956 Alpha virt. eigenvalues -- 0.72993 0.73152 0.73490 0.73734 0.73785 Alpha virt. eigenvalues -- 0.74152 0.74288 0.74658 0.74738 0.74817 Alpha virt. eigenvalues -- 0.74894 0.74969 0.75035 0.75095 0.75239 Alpha virt. eigenvalues -- 0.75354 0.75595 0.75639 0.76025 0.76184 Alpha virt. eigenvalues -- 0.76296 0.76580 0.76677 0.76715 0.77019 Alpha virt. eigenvalues -- 0.77135 0.77318 0.77618 0.77841 0.78053 Alpha virt. eigenvalues -- 0.78097 0.78187 0.78358 0.78631 0.78719 Alpha virt. eigenvalues -- 0.78835 0.78889 0.79178 0.79316 0.79527 Alpha virt. eigenvalues -- 0.79623 0.79905 0.80004 0.80248 0.80368 Alpha virt. eigenvalues -- 0.80503 0.80711 0.80846 0.81020 0.81155 Alpha virt. eigenvalues -- 0.81235 0.81406 0.81570 0.82078 0.82157 Alpha virt. eigenvalues -- 0.82227 0.82409 0.82498 0.82631 0.82716 Alpha virt. eigenvalues -- 0.82787 0.82871 0.83105 0.83180 0.83225 Alpha virt. eigenvalues -- 0.83429 0.83541 0.83599 0.83722 0.83891 Alpha virt. eigenvalues -- 0.84079 0.84196 0.84309 0.84556 0.84878 Alpha virt. eigenvalues -- 0.85021 0.85111 0.85138 0.85224 0.85260 Alpha virt. eigenvalues -- 0.85458 0.85613 0.85749 0.85945 0.86295 Alpha virt. eigenvalues -- 0.86451 0.86548 0.86661 0.86857 0.87002 Alpha virt. eigenvalues -- 0.87071 0.87343 0.87590 0.87953 0.88104 Alpha virt. eigenvalues -- 0.88309 0.88521 0.88665 0.89108 0.89196 Alpha virt. eigenvalues -- 0.89445 0.89739 0.89990 0.90141 0.90326 Alpha virt. eigenvalues -- 0.90525 0.90620 0.90707 0.90972 0.91099 Alpha virt. eigenvalues -- 0.91223 0.91325 0.91540 0.91838 0.91980 Alpha virt. eigenvalues -- 0.92117 0.92332 0.92477 0.92737 0.92891 Alpha virt. eigenvalues -- 0.93327 0.93517 0.93625 0.93868 0.93977 Alpha virt. eigenvalues -- 0.94338 0.94547 0.94843 0.94932 0.95163 Alpha virt. eigenvalues -- 0.95827 0.96148 0.96332 0.96519 0.96863 Alpha virt. eigenvalues -- 0.97254 0.97731 0.98064 0.98253 0.98428 Alpha virt. eigenvalues -- 0.98868 0.99357 0.99542 0.99954 1.00095 Alpha virt. eigenvalues -- 1.00812 1.00926 1.01016 1.01196 1.01563 Alpha virt. eigenvalues -- 1.01727 1.01914 1.02118 1.02474 1.02810 Alpha virt. eigenvalues -- 1.03086 1.03570 1.03668 1.03962 1.04187 Alpha virt. eigenvalues -- 1.04977 1.05181 1.05548 1.05682 1.06076 Alpha virt. eigenvalues -- 1.06429 1.06728 1.06809 1.07476 1.07550 Alpha virt. eigenvalues -- 1.07584 1.08143 1.08384 1.08787 1.09435 Alpha virt. eigenvalues -- 1.09628 1.09867 1.10285 1.10476 1.10772 Alpha virt. eigenvalues -- 1.10902 1.11126 1.11218 1.11713 1.12114 Alpha virt. eigenvalues -- 1.12325 1.12581 1.12802 1.13138 1.13533 Alpha virt. eigenvalues -- 1.13732 1.13983 1.14068 1.14529 1.14702 Alpha virt. eigenvalues -- 1.14743 1.14937 1.15226 1.15576 1.15921 Alpha virt. eigenvalues -- 1.16087 1.16548 1.16990 1.17314 1.17587 Alpha virt. eigenvalues -- 1.17696 1.17840 1.18116 1.18232 1.18705 Alpha virt. eigenvalues -- 1.19044 1.19121 1.19565 1.19902 1.20268 Alpha virt. eigenvalues -- 1.20540 1.21157 1.21258 1.21384 1.21431 Alpha virt. eigenvalues -- 1.21983 1.22281 1.22500 1.23207 1.23415 Alpha virt. eigenvalues -- 1.23537 1.23586 1.23784 1.24043 1.24362 Alpha virt. eigenvalues -- 1.24798 1.24901 1.24918 1.25031 1.25153 Alpha virt. eigenvalues -- 1.25779 1.26077 1.26180 1.26345 1.26630 Alpha virt. eigenvalues -- 1.26983 1.27186 1.27458 1.27551 1.27933 Alpha virt. eigenvalues -- 1.28214 1.28349 1.28778 1.28980 1.29348 Alpha virt. eigenvalues -- 1.29505 1.29811 1.29870 1.30091 1.30368 Alpha virt. eigenvalues -- 1.30796 1.31140 1.31358 1.31518 1.31674 Alpha virt. eigenvalues -- 1.32194 1.32305 1.32471 1.32753 1.32773 Alpha virt. eigenvalues -- 1.33182 1.33189 1.33535 1.33754 1.33825 Alpha virt. eigenvalues -- 1.33965 1.34403 1.34731 1.34814 1.34995 Alpha virt. eigenvalues -- 1.35050 1.35470 1.35522 1.35711 1.35894 Alpha virt. eigenvalues -- 1.36127 1.36462 1.36513 1.36647 1.36861 Alpha virt. eigenvalues -- 1.37097 1.37676 1.37807 1.37966 1.38172 Alpha virt. eigenvalues -- 1.38292 1.38380 1.38680 1.38733 1.38961 Alpha virt. eigenvalues -- 1.39158 1.39483 1.39739 1.39813 1.39925 Alpha virt. eigenvalues -- 1.40244 1.40295 1.40836 1.41028 1.41319 Alpha virt. eigenvalues -- 1.41498 1.41751 1.41890 1.42168 1.42583 Alpha virt. eigenvalues -- 1.42872 1.43106 1.43368 1.43595 1.43897 Alpha virt. eigenvalues -- 1.44416 1.44608 1.44841 1.44853 1.45303 Alpha virt. eigenvalues -- 1.46066 1.46662 1.47119 1.47231 1.47364 Alpha virt. eigenvalues -- 1.47637 1.48234 1.48405 1.48606 1.48774 Alpha virt. eigenvalues -- 1.49031 1.49135 1.49428 1.50169 1.50726 Alpha virt. eigenvalues -- 1.50770 1.51531 1.51937 1.52338 1.52546 Alpha virt. eigenvalues -- 1.52961 1.53382 1.53542 1.53920 1.54330 Alpha virt. eigenvalues -- 1.54568 1.54805 1.54844 1.55194 1.55442 Alpha virt. eigenvalues -- 1.55936 1.56152 1.56479 1.56660 1.57383 Alpha virt. eigenvalues -- 1.57772 1.58005 1.58190 1.58495 1.59107 Alpha virt. eigenvalues -- 1.59230 1.59486 1.59621 1.60006 1.60293 Alpha virt. eigenvalues -- 1.60425 1.60593 1.61000 1.61210 1.61434 Alpha virt. eigenvalues -- 1.61916 1.62163 1.62404 1.62776 1.63116 Alpha virt. eigenvalues -- 1.63205 1.63592 1.64293 1.64573 1.65079 Alpha virt. eigenvalues -- 1.65760 1.66052 1.66161 1.66771 1.66901 Alpha virt. eigenvalues -- 1.67148 1.67515 1.67788 1.67908 1.68310 Alpha virt. eigenvalues -- 1.68646 1.69228 1.69485 1.69649 1.70350 Alpha virt. eigenvalues -- 1.70707 1.71102 1.71299 1.71749 1.71850 Alpha virt. eigenvalues -- 1.72219 1.72684 1.73152 1.73611 1.74005 Alpha virt. eigenvalues -- 1.74053 1.74483 1.74961 1.75166 1.75403 Alpha virt. eigenvalues -- 1.75749 1.75941 1.76528 1.76631 1.77285 Alpha virt. eigenvalues -- 1.77629 1.78097 1.78790 1.79341 1.80030 Alpha virt. eigenvalues -- 1.80641 1.81731 1.83001 1.83467 1.83767 Alpha virt. eigenvalues -- 1.84642 1.84826 1.84982 1.85488 1.85989 Alpha virt. eigenvalues -- 1.86057 1.86774 1.87020 1.87501 1.88093 Alpha virt. eigenvalues -- 1.88401 1.89297 1.89830 1.90895 1.91618 Alpha virt. eigenvalues -- 1.92099 1.92555 1.92709 1.93959 1.94046 Alpha virt. eigenvalues -- 1.94277 1.94597 1.94913 1.95499 1.96006 Alpha virt. eigenvalues -- 1.96093 1.96448 1.96496 1.97182 1.97266 Alpha virt. eigenvalues -- 1.97707 1.98022 1.98627 1.98959 1.99353 Alpha virt. eigenvalues -- 2.01027 2.01500 2.02061 2.02483 2.02669 Alpha virt. eigenvalues -- 2.03021 2.03578 2.04047 2.04569 2.04966 Alpha virt. eigenvalues -- 2.05355 2.05456 2.05743 2.06368 2.06581 Alpha virt. eigenvalues -- 2.07531 2.07810 2.09545 2.10201 2.10745 Alpha virt. eigenvalues -- 2.11004 2.12217 2.12612 2.13278 2.13940 Alpha virt. eigenvalues -- 2.14301 2.14849 2.16549 2.17722 2.18154 Alpha virt. eigenvalues -- 2.19001 2.20391 2.24038 2.24849 2.25017 Alpha virt. eigenvalues -- 2.25266 2.26226 2.26958 2.27995 2.28101 Alpha virt. eigenvalues -- 2.29365 2.29511 2.30373 2.30755 2.31043 Alpha virt. eigenvalues -- 2.31393 2.31422 2.31908 2.32875 2.33080 Alpha virt. eigenvalues -- 2.33282 2.33995 2.34862 2.34910 2.35639 Alpha virt. eigenvalues -- 2.37904 2.38477 2.39158 2.39507 2.40066 Alpha virt. eigenvalues -- 2.40886 2.41198 2.41495 2.42387 2.43066 Alpha virt. eigenvalues -- 2.44081 2.45069 2.45766 2.47798 2.48101 Alpha virt. eigenvalues -- 2.48847 2.49361 2.51668 2.52311 2.54204 Alpha virt. eigenvalues -- 2.59821 2.60590 2.61193 2.61327 2.64187 Alpha virt. eigenvalues -- 2.64844 2.65578 2.65965 2.66358 2.66426 Alpha virt. eigenvalues -- 2.66685 2.66774 2.68578 2.68990 2.69178 Alpha virt. eigenvalues -- 2.69302 2.69518 2.69614 2.70035 2.70297 Alpha virt. eigenvalues -- 2.70411 2.70652 2.70908 2.71349 2.71483 Alpha virt. eigenvalues -- 2.72028 2.72078 2.72234 2.72301 2.72726 Alpha virt. eigenvalues -- 2.72791 2.73024 2.73502 2.74011 2.74422 Alpha virt. eigenvalues -- 2.74469 2.75838 2.76241 2.76253 2.77432 Alpha virt. eigenvalues -- 2.77811 2.78107 2.78371 2.78546 2.79162 Alpha virt. eigenvalues -- 2.79408 2.79996 2.80089 2.80446 2.80561 Alpha virt. eigenvalues -- 2.80672 2.80738 2.81138 2.81370 2.81714 Alpha virt. eigenvalues -- 2.82025 2.82510 2.82914 2.83312 2.84057 Alpha virt. eigenvalues -- 2.84391 2.85084 2.85278 2.85684 2.86278 Alpha virt. eigenvalues -- 2.86385 2.86404 2.87032 2.87745 2.87913 Alpha virt. eigenvalues -- 2.88331 2.88474 2.89055 2.89163 2.89575 Alpha virt. eigenvalues -- 2.90027 2.90100 2.90497 2.90797 2.90864 Alpha virt. eigenvalues -- 2.91782 2.92358 2.92635 2.92808 2.93105 Alpha virt. eigenvalues -- 2.93516 2.94336 2.94590 2.95094 2.95127 Alpha virt. eigenvalues -- 2.95590 2.96325 2.96378 2.96683 2.97088 Alpha virt. eigenvalues -- 2.97617 2.97873 2.98328 2.98569 2.99336 Alpha virt. eigenvalues -- 2.99740 3.00275 3.00457 3.01421 3.03322 Alpha virt. eigenvalues -- 3.03653 3.04389 3.06087 3.06570 3.06785 Alpha virt. eigenvalues -- 3.07947 3.08331 3.08456 3.08891 3.10090 Alpha virt. eigenvalues -- 3.10547 3.10658 3.11259 3.11408 3.11939 Alpha virt. eigenvalues -- 3.12263 3.12417 3.12683 3.13001 3.13223 Alpha virt. eigenvalues -- 3.13480 3.13650 3.13817 3.14422 3.15468 Alpha virt. eigenvalues -- 3.15529 3.15716 3.16239 3.16283 3.16938 Alpha virt. eigenvalues -- 3.17055 3.17508 3.18011 3.18329 3.18920 Alpha virt. eigenvalues -- 3.19071 3.19636 3.19672 3.20078 3.20542 Alpha virt. eigenvalues -- 3.20590 3.20937 3.20987 3.21296 3.21527 Alpha virt. eigenvalues -- 3.21982 3.22228 3.22485 3.22562 3.23271 Alpha virt. eigenvalues -- 3.23593 3.23678 3.23902 3.24666 3.24749 Alpha virt. eigenvalues -- 3.25269 3.25322 3.25693 3.25949 3.26047 Alpha virt. eigenvalues -- 3.26093 3.26350 3.27044 3.27176 3.27311 Alpha virt. eigenvalues -- 3.28159 3.28735 3.29197 3.29978 3.30430 Alpha virt. eigenvalues -- 3.30503 3.30805 3.30943 3.31530 3.31565 Alpha virt. eigenvalues -- 3.31606 3.32067 3.32353 3.32516 3.32613 Alpha virt. eigenvalues -- 3.33194 3.33504 3.33700 3.33722 3.34195 Alpha virt. eigenvalues -- 3.34380 3.34665 3.34768 3.34957 3.35444 Alpha virt. eigenvalues -- 3.35551 3.35691 3.35867 3.36118 3.36313 Alpha virt. eigenvalues -- 3.36869 3.37124 3.37136 3.37609 3.37894 Alpha virt. eigenvalues -- 3.38014 3.38174 3.38340 3.38412 3.39114 Alpha virt. eigenvalues -- 3.39256 3.39418 3.39556 3.39788 3.40243 Alpha virt. eigenvalues -- 3.40349 3.40710 3.41115 3.41264 3.41638 Alpha virt. eigenvalues -- 3.41884 3.42187 3.42654 3.42925 3.43165 Alpha virt. eigenvalues -- 3.43673 3.43802 3.44153 3.44429 3.44995 Alpha virt. eigenvalues -- 3.45253 3.45713 3.46140 3.46248 3.46387 Alpha virt. eigenvalues -- 3.46617 3.46914 3.47221 3.47580 3.47713 Alpha virt. eigenvalues -- 3.48894 3.49141 3.49274 3.49522 3.49746 Alpha virt. eigenvalues -- 3.49955 3.50542 3.50653 3.51000 3.51472 Alpha virt. eigenvalues -- 3.51570 3.52340 3.52706 3.53047 3.53516 Alpha virt. eigenvalues -- 3.53771 3.53872 3.54005 3.54200 3.54724 Alpha virt. eigenvalues -- 3.54929 3.55384 3.55514 3.55835 3.55933 Alpha virt. eigenvalues -- 3.56031 3.56450 3.57023 3.57247 3.57596 Alpha virt. eigenvalues -- 3.57849 3.58077 3.58188 3.58556 3.58694 Alpha virt. eigenvalues -- 3.58862 3.58927 3.59295 3.59413 3.59486 Alpha virt. eigenvalues -- 3.59626 3.59740 3.59856 3.60157 3.60321 Alpha virt. eigenvalues -- 3.60662 3.60885 3.61068 3.61318 3.61510 Alpha virt. eigenvalues -- 3.61678 3.61946 3.62141 3.62182 3.62640 Alpha virt. eigenvalues -- 3.62793 3.62954 3.63225 3.63363 3.63501 Alpha virt. eigenvalues -- 3.63762 3.64243 3.64450 3.64852 3.64914 Alpha virt. eigenvalues -- 3.65023 3.65324 3.65730 3.66275 3.66524 Alpha virt. eigenvalues -- 3.66721 3.66993 3.67185 3.67534 3.67848 Alpha virt. eigenvalues -- 3.67944 3.68176 3.68682 3.69277 3.69699 Alpha virt. eigenvalues -- 3.70174 3.70647 3.71252 3.71490 3.71698 Alpha virt. eigenvalues -- 3.71927 3.72652 3.73024 3.73217 3.73331 Alpha virt. eigenvalues -- 3.73638 3.73868 3.74019 3.74467 3.74768 Alpha virt. eigenvalues -- 3.75162 3.75326 3.76059 3.76244 3.76619 Alpha virt. eigenvalues -- 3.76917 3.77033 3.77158 3.77702 3.78015 Alpha virt. eigenvalues -- 3.78133 3.78487 3.78693 3.78758 3.78963 Alpha virt. eigenvalues -- 3.79016 3.79285 3.79404 3.79610 3.79754 Alpha virt. eigenvalues -- 3.79790 3.80123 3.80291 3.80385 3.80595 Alpha virt. eigenvalues -- 3.80821 3.80976 3.81202 3.81400 3.81476 Alpha virt. eigenvalues -- 3.81662 3.82123 3.82216 3.82460 3.82926 Alpha virt. eigenvalues -- 3.83255 3.83435 3.83858 3.84109 3.84509 Alpha virt. eigenvalues -- 3.84936 3.85375 3.85531 3.85734 3.85921 Alpha virt. eigenvalues -- 3.86086 3.86442 3.87370 3.87498 3.88919 Alpha virt. eigenvalues -- 3.89207 3.89862 3.90586 3.90890 3.91539 Alpha virt. eigenvalues -- 3.92073 3.92251 3.92456 3.92505 3.92995 Alpha virt. eigenvalues -- 3.93229 3.94063 3.94350 3.94508 3.94960 Alpha virt. eigenvalues -- 3.95069 3.95834 3.96010 3.96210 3.96759 Alpha virt. eigenvalues -- 3.97215 3.97331 3.97862 3.97887 3.98563 Alpha virt. eigenvalues -- 3.98709 3.99099 3.99488 3.99726 4.00284 Alpha virt. eigenvalues -- 4.00593 4.01414 4.01646 4.01875 4.02528 Alpha virt. eigenvalues -- 4.02741 4.02929 4.03258 4.03524 4.04730 Alpha virt. eigenvalues -- 4.05573 4.05843 4.06447 4.06540 4.07197 Alpha virt. eigenvalues -- 4.07846 4.08504 4.08691 4.09470 4.10011 Alpha virt. eigenvalues -- 4.10235 4.10514 4.11249 4.11594 4.12826 Alpha virt. eigenvalues -- 4.13548 4.13756 4.14431 4.14638 4.15515 Alpha virt. eigenvalues -- 4.15595 4.15957 4.16136 4.16558 4.16808 Alpha virt. eigenvalues -- 4.18495 4.19232 4.19940 4.20684 4.21052 Alpha virt. eigenvalues -- 4.22589 4.22833 4.23296 4.24120 4.25799 Alpha virt. eigenvalues -- 4.27639 4.27913 4.29991 4.32213 4.35432 Alpha virt. eigenvalues -- 4.35663 4.35844 4.37262 4.37967 4.39645 Alpha virt. eigenvalues -- 4.40465 4.40514 4.40964 4.41594 4.42212 Alpha virt. eigenvalues -- 4.44262 4.45980 4.46389 4.47520 4.48509 Alpha virt. eigenvalues -- 4.48965 4.49479 4.50447 4.50640 4.51405 Alpha virt. eigenvalues -- 4.52274 4.52315 4.54431 4.60537 4.60946 Alpha virt. eigenvalues -- 4.61052 4.61924 4.62717 4.62854 4.63463 Alpha virt. eigenvalues -- 4.63657 4.64674 4.65064 4.66195 4.66638 Alpha virt. eigenvalues -- 4.67512 4.67854 4.68218 4.71981 4.80156 Alpha virt. eigenvalues -- 4.80175 4.80399 4.80657 4.81341 4.81500 Alpha virt. eigenvalues -- 4.81624 4.82269 4.82843 4.83087 4.83835 Alpha virt. eigenvalues -- 4.85066 4.86112 4.86539 4.87447 4.87574 Alpha virt. eigenvalues -- 4.87906 4.94218 5.12536 5.14948 5.15097 Alpha virt. eigenvalues -- 5.16354 5.16688 5.16744 5.17114 5.17255 Alpha virt. eigenvalues -- 5.18141 5.19075 5.21881 5.23007 5.23856 Alpha virt. eigenvalues -- 5.26206 5.28235 5.29408 5.29469 5.29828 Alpha virt. eigenvalues -- 5.30104 5.30151 5.30332 5.30526 5.30668 Alpha virt. eigenvalues -- 5.30880 5.32616 5.32787 5.34203 5.34697 Alpha virt. eigenvalues -- 5.41401 5.48783 5.48848 5.49814 5.52201 Alpha virt. eigenvalues -- 5.53105 5.59966 5.60743 5.64224 5.65100 Alpha virt. eigenvalues -- 5.67525 5.70306 5.78937 5.83182 5.85872 Alpha virt. eigenvalues -- 5.91880 5.92049 5.93161 5.93725 23.70876 Alpha virt. eigenvalues -- 23.71184 23.71778 23.73027 23.74942 23.87104 Alpha virt. eigenvalues -- 23.89387 23.89477 23.90982 24.02173 24.02626 Alpha virt. eigenvalues -- 24.03049 24.03103 24.03505 24.03671 24.04308 Alpha virt. eigenvalues -- 24.04710 24.04839 24.05135 24.05162 24.05784 Alpha virt. eigenvalues -- 24.06667 24.07001 24.07070 24.07300 24.07561 Alpha virt. eigenvalues -- 24.08088 24.08982 24.09168 24.10501 24.11127 Alpha virt. eigenvalues -- 24.11270 24.12322 24.14836 24.14892 24.16827 Alpha virt. eigenvalues -- 24.19016 24.20349 24.20857 24.22611 24.24354 Alpha virt. eigenvalues -- 24.29560 24.30123 24.30447 24.31330 24.31881 Alpha virt. eigenvalues -- 24.32782 24.32993 24.35113 24.35730 24.37222 Alpha virt. eigenvalues -- 24.37930 24.38567 24.38773 24.39809 24.41508 Alpha virt. eigenvalues -- 35.79632 35.81152 35.82213 35.89509 35.93838 Alpha virt. eigenvalues -- 35.93846 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.726344 2 C 0.276752 3 C 0.766523 4 C 0.199928 5 C 0.775314 6 C 0.258943 7 N -0.101304 8 C 0.958348 9 C -0.436177 10 C -0.493633 11 C -0.278524 12 C -0.283913 13 C 0.137298 14 C 0.002760 15 C 0.247146 16 C -0.308869 17 C -0.427524 18 C -0.302624 19 C -0.358476 20 H 0.131417 21 H 0.121707 22 H 0.127845 23 H 0.162957 24 H 0.131348 25 H 0.121837 26 H 0.127021 27 H 0.190027 28 C -0.228791 29 N -0.229723 30 N -0.090437 31 C 0.611415 32 C -0.408439 33 C -0.445491 34 C -0.305239 35 C -0.366273 36 C 0.145112 37 C 0.147092 38 C 0.610045 39 C -0.425188 40 C -0.434803 41 C -0.306106 42 C -0.353063 43 H 0.131752 44 H 0.121616 45 H 0.124464 46 H 0.167789 47 H 0.131746 48 H 0.121613 49 H 0.124467 50 H 0.169837 51 C -0.231455 52 N -0.231015 53 N -0.123297 54 C 0.274861 55 C -0.314579 56 C -0.419847 57 C -0.305183 58 C -0.356907 59 C -0.014815 60 C 0.152581 61 C 0.956661 62 C -0.433288 63 C -0.477349 64 C -0.278636 65 C -0.280872 66 H 0.131309 67 H 0.121961 68 H 0.127216 69 H 0.184147 70 H 0.131447 71 H 0.121701 72 H 0.127916 73 H 0.168073 74 N -0.096019 75 C 0.728604 76 C -0.355464 77 C -0.596978 78 C -0.310826 79 C -0.312846 80 C 0.060655 81 C 0.028887 82 C 0.752096 83 C -0.359858 84 C -0.557126 85 C -0.315642 86 C -0.294424 87 H 0.130291 88 H 0.120951 89 H 0.129876 90 H 0.179224 91 H 0.130245 92 H 0.121119 93 H 0.129911 94 H 0.170826 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.726344 2 C 0.276752 3 C 0.766523 4 C 0.199928 5 C 0.775314 6 C 0.258943 7 N -0.101304 8 C 0.958348 9 C -0.246151 10 C -0.366611 11 C -0.156686 12 C -0.152564 13 C 0.137298 14 C 0.002760 15 C 0.247146 16 C -0.145912 17 C -0.299679 18 C -0.180917 19 C -0.227059 28 C -0.228791 29 N -0.229723 30 N -0.090437 31 C 0.611415 32 C -0.238603 33 C -0.321024 34 C -0.183625 35 C -0.234527 36 C 0.145112 37 C 0.147092 38 C 0.610045 39 C -0.257399 40 C -0.310340 41 C -0.184490 42 C -0.221311 51 C -0.231455 52 N -0.231015 53 N -0.123297 54 C 0.274861 55 C -0.146506 56 C -0.291931 57 C -0.183481 58 C -0.225459 59 C -0.014815 60 C 0.152581 61 C 0.956661 62 C -0.249141 63 C -0.350132 64 C -0.156675 65 C -0.149564 74 N -0.096019 75 C 0.728604 76 C -0.184638 77 C -0.467067 78 C -0.189707 79 C -0.182601 80 C 0.060655 81 C 0.028887 82 C 0.752096 83 C -0.180634 84 C -0.427250 85 C -0.194691 86 C -0.164132 APT charges: 1 1 C 0.318226 2 C 0.832382 3 C -0.241338 4 C 0.721476 5 C -0.244479 6 C 0.830311 7 N -1.301665 8 C 0.477673 9 C -0.105261 10 C -0.017836 11 C -0.227362 12 C 0.057695 13 C -0.035033 14 C -0.028838 15 C 0.461344 16 C -0.110932 17 C -0.022576 18 C -0.225940 19 C 0.050230 20 H 0.061525 21 H 0.047766 22 H 0.055394 23 H 0.086689 24 H 0.061741 25 H 0.046817 26 H 0.055056 27 H 0.074799 28 C 0.452036 29 N -0.543348 30 N -1.200923 31 C 0.459378 32 C -0.112841 33 C -0.018062 34 C -0.233834 35 C 0.061142 36 C -0.032578 37 C -0.032504 38 C 0.456843 39 C -0.111691 40 C -0.017569 41 C -0.234377 42 C 0.061767 43 H 0.062293 44 H 0.047050 45 H 0.054787 46 H 0.075861 47 H 0.062094 48 H 0.047006 49 H 0.054706 50 H 0.076162 51 C 0.452701 52 N -0.542423 53 N -1.304801 54 C 0.470262 55 C -0.114514 56 C -0.021386 57 C -0.226089 58 C 0.049390 59 C -0.028879 60 C -0.036129 61 C 0.473041 62 C -0.110135 63 C -0.017146 64 C -0.227455 65 C 0.058644 66 H 0.062101 67 H 0.047109 68 H 0.054938 69 H 0.076285 70 H 0.062164 71 H 0.047526 72 H 0.055831 73 H 0.082251 74 N -1.228784 75 C 0.453871 76 C -0.107392 77 C -0.023467 78 C -0.223646 79 C 0.052899 80 C -0.030611 81 C -0.034760 82 C 0.462443 83 C -0.113684 84 C -0.023954 85 C -0.222922 86 C 0.058599 87 H 0.062115 88 H 0.047440 89 H 0.054353 90 H 0.089292 91 H 0.062437 92 H 0.047700 93 H 0.054584 94 H 0.088934 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318226 2 C 0.832382 3 C -0.241338 4 C 0.721476 5 C -0.244479 6 C 0.830311 7 N -1.301665 8 C 0.477673 9 C -0.030462 10 C 0.037220 11 C -0.180545 12 C 0.119437 13 C -0.035033 14 C -0.028838 15 C 0.461344 16 C -0.024243 17 C 0.032818 18 C -0.178174 19 C 0.111755 28 C 0.452036 29 N -0.543348 30 N -1.200923 31 C 0.459378 32 C -0.036679 33 C 0.036644 34 C -0.186828 35 C 0.123237 36 C -0.032578 37 C -0.032504 38 C 0.456843 39 C -0.035830 40 C 0.037218 41 C -0.187327 42 C 0.124060 51 C 0.452701 52 N -0.542423 53 N -1.304801 54 C 0.470262 55 C -0.032263 56 C 0.034444 57 C -0.178563 58 C 0.111554 59 C -0.028879 60 C -0.036129 61 C 0.473041 62 C -0.033850 63 C 0.037793 64 C -0.180346 65 C 0.120745 74 N -1.228784 75 C 0.453871 76 C -0.018458 77 C 0.031117 78 C -0.175946 79 C 0.115336 80 C -0.030611 81 C -0.034760 82 C 0.462443 83 C -0.024392 84 C 0.030399 85 C -0.175481 86 C 0.120714 Electronic spatial extent (au): = 35314.1955 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7764 Y= -0.0155 Z= -0.0146 Tot= 4.7764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -355.8389 YY= -371.1357 ZZ= -324.7373 XY= 0.1900 XZ= 0.1936 YZ= 26.8145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2683 YY= -20.5650 ZZ= 25.8333 XY= 0.1900 XZ= 0.1936 YZ= 26.8145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3149 YYY= -4.1832 ZZZ= 0.0585 XYY= 215.3299 XXY= 4.1636 XXZ= -3.6393 XZZ= 18.3515 YZZ= -0.9599 YYZ= 2.9045 XYZ= -83.1952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21462.2961 YYYY= -17068.4305 ZZZZ= -7895.3733 XXXY= -17.2779 XXXZ= -3.7764 YYYX= 28.3574 YYYZ= 257.4194 ZZZX= 3.7363 ZZZY= 303.4322 XXYY= -7419.0536 XXZZ= -4980.2180 YYZZ= -4156.2366 XXYZ= 260.0366 YYXZ= 6.8009 ZZXY= -5.8674 N-N= 8.732270155811D+03 E-N=-2.322510234180D+04 KE= 2.471876275686D+03 Exact polarizability: 1049.600 4.067 1074.924 0.586 212.050 1211.554 Approx polarizability: 1129.448 4.183 1162.168 0.770 219.898 1317.206 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.2644 -4.1557 -0.0005 -0.0001 0.0006 2.6007 Low frequencies --- 12.3385 17.4532 19.8955 Diagonal vibrational polarizability: 179.9263675 141.1851283 105.1096095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.5666 16.5520 19.8497 Red. masses -- 6.1777 5.7689 5.7976 Frc consts -- 0.0005 0.0009 0.0013 IR Inten -- 0.0779 0.2217 0.0930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 2 6 0.00 0.01 -0.00 0.00 -0.01 0.03 -0.00 0.02 -0.04 3 6 0.00 0.01 -0.00 0.00 -0.01 0.03 -0.01 0.02 -0.04 4 6 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.03 5 6 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 6 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 7 7 0.00 0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.03 8 6 -0.02 0.02 -0.05 0.00 -0.00 -0.03 -0.02 0.02 -0.02 9 6 -0.03 0.04 -0.05 -0.00 0.02 -0.03 -0.03 0.01 -0.02 10 6 -0.05 0.05 -0.07 -0.01 0.03 -0.05 -0.05 0.01 -0.01 11 6 -0.05 0.04 -0.10 -0.01 0.02 -0.07 -0.06 0.01 -0.01 12 6 -0.03 0.01 -0.10 -0.00 -0.00 -0.07 -0.05 0.01 -0.01 13 6 -0.02 -0.00 -0.08 0.00 -0.01 -0.05 -0.03 0.01 -0.02 14 6 0.00 -0.03 -0.08 0.01 -0.03 -0.04 -0.02 0.02 -0.03 15 6 0.02 -0.02 -0.05 0.01 -0.03 -0.02 -0.01 0.02 -0.03 16 6 0.04 -0.04 -0.04 0.02 -0.05 -0.01 0.01 0.03 -0.04 17 6 0.05 -0.07 -0.06 0.03 -0.06 -0.03 0.01 0.03 -0.04 18 6 0.04 -0.07 -0.09 0.03 -0.06 -0.05 -0.00 0.02 -0.04 19 6 0.02 -0.05 -0.10 0.02 -0.05 -0.06 -0.02 0.02 -0.03 20 1 0.01 -0.05 -0.12 0.02 -0.05 -0.07 -0.03 0.01 -0.03 21 1 0.05 -0.09 -0.10 0.03 -0.08 -0.06 0.00 0.02 -0.04 22 1 0.07 -0.08 -0.05 0.04 -0.08 -0.02 0.02 0.03 -0.05 23 1 0.05 -0.04 -0.02 0.03 -0.05 0.00 0.02 0.03 -0.04 24 1 -0.03 -0.00 -0.13 0.00 -0.01 -0.08 -0.05 0.01 -0.01 25 1 -0.06 0.05 -0.12 -0.01 0.03 -0.08 -0.07 0.00 -0.00 26 1 -0.06 0.08 -0.07 -0.01 0.04 -0.05 -0.06 0.01 -0.01 27 1 -0.03 0.06 -0.03 -0.00 0.03 -0.02 -0.03 0.02 -0.02 28 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.01 29 7 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 0.00 30 7 0.00 0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.02 31 6 0.02 -0.01 0.04 -0.01 0.08 -0.03 0.01 0.03 -0.01 32 6 0.03 -0.03 0.04 -0.02 0.16 -0.05 0.03 0.07 -0.03 33 6 0.04 -0.05 0.06 -0.03 0.24 -0.09 0.04 0.06 -0.01 34 6 0.04 -0.06 0.08 -0.02 0.23 -0.11 0.03 0.01 0.03 35 6 0.02 -0.04 0.08 -0.01 0.15 -0.08 0.02 -0.04 0.05 36 6 0.01 -0.02 0.06 -0.00 0.07 -0.03 0.00 -0.03 0.03 37 6 -0.01 0.01 0.05 0.01 -0.03 0.00 -0.02 -0.07 0.05 38 6 -0.01 0.02 0.02 0.01 -0.07 0.03 -0.02 -0.04 0.02 39 6 -0.03 0.04 0.01 0.02 -0.15 0.06 -0.04 -0.07 0.03 40 6 -0.04 0.05 0.02 0.02 -0.20 0.08 -0.05 -0.14 0.07 41 6 -0.03 0.03 0.04 0.02 -0.17 0.05 -0.05 -0.17 0.10 42 6 -0.02 0.01 0.06 0.01 -0.08 0.02 -0.03 -0.14 0.09 43 1 -0.02 0.00 0.08 0.01 -0.05 -0.00 -0.03 -0.17 0.12 44 1 -0.04 0.04 0.05 0.03 -0.21 0.06 -0.06 -0.23 0.13 45 1 -0.05 0.06 0.01 0.03 -0.27 0.10 -0.07 -0.17 0.07 46 1 -0.03 0.05 -0.01 0.02 -0.18 0.08 -0.05 -0.05 0.00 47 1 0.02 -0.04 0.09 -0.01 0.14 -0.08 0.01 -0.08 0.08 48 1 0.05 -0.08 0.10 -0.03 0.30 -0.14 0.04 0.01 0.04 49 1 0.06 -0.07 0.06 -0.04 0.30 -0.12 0.05 0.09 -0.03 50 1 0.04 -0.03 0.02 -0.02 0.16 -0.04 0.03 0.11 -0.06 51 6 -0.00 0.01 -0.01 0.00 -0.00 0.04 -0.01 0.02 -0.06 52 7 -0.01 0.00 -0.02 0.00 -0.00 0.05 -0.01 0.01 -0.07 53 7 0.00 0.01 -0.02 0.00 -0.00 0.03 -0.01 0.02 -0.02 54 6 0.00 -0.02 -0.03 -0.03 -0.00 0.01 0.07 0.02 0.03 55 6 0.01 -0.06 -0.01 -0.06 -0.00 0.00 0.13 0.03 0.03 56 6 0.01 -0.08 -0.02 -0.09 -0.00 -0.02 0.20 0.04 0.08 57 6 0.00 -0.08 -0.06 -0.09 -0.00 -0.03 0.21 0.03 0.13 58 6 -0.01 -0.04 -0.09 -0.06 -0.00 -0.03 0.15 0.02 0.12 59 6 -0.01 -0.02 -0.07 -0.03 -0.00 -0.00 0.08 0.02 0.06 60 6 -0.01 0.02 -0.08 -0.00 -0.00 0.01 0.01 0.01 0.04 61 6 -0.01 0.03 -0.06 0.02 -0.00 0.03 -0.04 0.01 -0.01 62 6 -0.01 0.06 -0.06 0.04 0.00 0.04 -0.10 0.00 -0.04 63 6 -0.02 0.08 -0.10 0.05 0.00 0.03 -0.12 -0.00 -0.02 64 6 -0.02 0.07 -0.13 0.03 0.00 0.01 -0.08 -0.00 0.03 65 6 -0.02 0.04 -0.12 0.01 0.00 -0.00 -0.02 0.00 0.06 66 1 -0.03 0.03 -0.14 -0.01 0.00 -0.02 0.02 0.00 0.10 67 1 -0.03 0.09 -0.15 0.04 0.01 0.01 -0.10 -0.01 0.04 68 1 -0.02 0.11 -0.10 0.07 0.00 0.04 -0.17 -0.01 -0.04 69 1 -0.00 0.07 -0.04 0.05 0.00 0.05 -0.12 0.00 -0.07 70 1 -0.01 -0.04 -0.12 -0.06 0.00 -0.04 0.16 0.01 0.15 71 1 0.00 -0.10 -0.07 -0.11 -0.00 -0.05 0.27 0.03 0.17 72 1 0.02 -0.11 -0.01 -0.11 -0.01 -0.02 0.25 0.04 0.09 73 1 0.02 -0.06 0.02 -0.06 -0.01 0.02 0.12 0.04 -0.01 74 7 0.00 0.02 0.03 0.00 -0.00 0.02 -0.01 0.02 -0.03 75 6 0.04 0.00 0.07 0.01 0.02 0.02 -0.01 -0.01 -0.02 76 6 0.08 -0.01 0.06 0.02 0.03 0.01 -0.00 -0.02 -0.01 77 6 0.10 -0.03 0.11 0.02 0.04 0.01 -0.00 -0.04 0.00 78 6 0.09 -0.03 0.16 0.02 0.05 0.01 -0.00 -0.06 0.02 79 6 0.05 -0.02 0.16 0.01 0.04 0.02 -0.00 -0.05 0.01 80 6 0.02 -0.00 0.11 0.01 0.02 0.02 -0.01 -0.03 -0.01 81 6 -0.01 0.01 0.11 0.00 0.01 0.03 -0.01 -0.01 -0.02 82 6 -0.03 0.02 0.06 -0.00 -0.01 0.03 -0.01 0.02 -0.03 83 6 -0.06 0.03 0.04 -0.01 -0.02 0.04 -0.01 0.04 -0.05 84 6 -0.09 0.03 0.07 -0.01 -0.02 0.05 -0.01 0.03 -0.04 85 6 -0.08 0.03 0.12 -0.01 -0.01 0.05 -0.01 0.01 -0.03 86 6 -0.04 0.02 0.14 -0.00 0.00 0.04 -0.01 -0.01 -0.02 87 1 -0.03 0.01 0.18 -0.00 0.01 0.04 -0.01 -0.03 -0.00 88 1 -0.10 0.03 0.15 -0.01 -0.02 0.05 -0.01 0.01 -0.03 89 1 -0.12 0.04 0.06 -0.02 -0.04 0.05 -0.01 0.05 -0.05 90 1 -0.07 0.04 0.01 -0.01 -0.03 0.04 -0.01 0.05 -0.06 91 1 0.05 -0.02 0.20 0.01 0.04 0.02 -0.00 -0.07 0.02 92 1 0.12 -0.05 0.19 0.02 0.06 0.01 -0.00 -0.08 0.03 93 1 0.13 -0.04 0.10 0.02 0.05 -0.00 -0.00 -0.05 0.01 94 1 0.08 -0.00 0.02 0.02 0.02 0.01 -0.00 -0.00 -0.03 4 5 6 A A A Frequencies -- 20.1872 21.9268 25.2462 Red. masses -- 5.8214 5.8581 5.8105 Frc consts -- 0.0014 0.0017 0.0022 IR Inten -- 0.4051 0.2407 0.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 -0.03 -0.02 0.03 -0.02 -0.00 2 6 -0.00 -0.01 0.04 -0.01 -0.04 -0.02 0.02 -0.03 -0.01 3 6 -0.00 -0.01 0.04 -0.01 -0.05 -0.02 0.02 -0.03 -0.01 4 6 0.00 -0.01 0.04 -0.00 -0.05 -0.01 0.03 -0.03 -0.00 5 6 0.00 -0.00 0.06 0.00 -0.05 -0.02 0.03 -0.03 0.00 6 6 0.00 -0.01 0.04 0.00 -0.04 -0.02 0.03 -0.03 -0.00 7 7 0.00 -0.01 0.02 0.01 -0.03 -0.01 0.03 -0.03 -0.01 8 6 -0.05 -0.01 0.03 0.05 -0.03 -0.01 -0.02 -0.03 0.00 9 6 -0.10 -0.00 0.05 0.05 -0.05 -0.01 -0.01 -0.01 -0.01 10 6 -0.15 -0.01 0.05 0.10 -0.05 -0.01 -0.08 -0.03 0.01 11 6 -0.14 -0.01 0.02 0.14 -0.02 -0.01 -0.15 -0.06 0.04 12 6 -0.07 -0.02 -0.01 0.13 -0.01 -0.01 -0.16 -0.08 0.05 13 6 -0.02 -0.02 -0.01 0.08 -0.01 -0.01 -0.09 -0.07 0.03 14 6 0.05 -0.02 -0.04 0.06 0.01 -0.00 -0.09 -0.08 0.03 15 6 0.07 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 -0.05 0.01 16 6 0.15 -0.01 -0.03 -0.01 -0.00 -0.00 0.02 -0.06 0.00 17 6 0.21 -0.02 -0.07 0.01 0.02 -0.00 -0.04 -0.09 0.02 18 6 0.20 -0.02 -0.10 0.05 0.04 -0.00 -0.12 -0.12 0.05 19 6 0.12 -0.02 -0.08 0.08 0.03 -0.00 -0.15 -0.11 0.05 20 1 0.10 -0.02 -0.10 0.12 0.04 -0.00 -0.21 -0.13 0.07 21 1 0.25 -0.02 -0.13 0.07 0.06 -0.00 -0.17 -0.14 0.07 22 1 0.28 -0.01 -0.09 -0.01 0.03 -0.00 -0.02 -0.09 0.02 23 1 0.17 -0.01 -0.01 -0.05 -0.01 -0.00 0.08 -0.03 -0.02 24 1 -0.05 -0.02 -0.04 0.16 0.01 -0.01 -0.22 -0.11 0.07 25 1 -0.17 -0.02 0.02 0.17 -0.02 -0.01 -0.21 -0.08 0.06 26 1 -0.20 -0.00 0.07 0.11 -0.06 -0.01 -0.07 -0.02 0.01 27 1 -0.11 0.00 0.07 0.03 -0.07 -0.01 0.05 0.01 -0.02 28 6 0.00 0.00 0.08 0.01 -0.05 -0.02 0.03 -0.03 0.01 29 7 0.00 0.01 0.10 0.01 -0.06 -0.03 0.03 -0.02 0.02 30 7 -0.00 -0.02 0.02 -0.00 -0.05 0.01 0.03 -0.03 0.01 31 6 -0.03 -0.01 -0.01 0.03 0.02 0.01 0.04 -0.01 0.01 32 6 -0.06 -0.02 0.01 0.06 0.00 0.01 0.05 -0.02 0.01 33 6 -0.09 -0.00 -0.03 0.09 0.09 0.01 0.06 0.00 0.01 34 6 -0.08 0.02 -0.07 0.08 0.18 0.01 0.06 0.04 0.01 35 6 -0.04 0.03 -0.09 0.04 0.20 0.01 0.04 0.05 0.01 36 6 -0.02 0.02 -0.05 0.01 0.12 0.01 0.03 0.02 0.01 37 6 0.02 0.03 -0.06 -0.02 0.11 0.01 0.02 0.02 0.01 38 6 0.03 0.01 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.01 39 6 0.06 0.02 -0.01 -0.07 -0.01 0.01 0.00 -0.02 0.01 40 6 0.09 0.05 -0.04 -0.09 0.06 0.01 -0.00 0.01 0.01 41 6 0.08 0.06 -0.09 -0.08 0.16 0.01 -0.00 0.04 0.01 42 6 0.04 0.05 -0.09 -0.05 0.18 0.01 0.01 0.05 0.01 43 1 0.04 0.07 -0.13 -0.04 0.26 0.01 0.01 0.07 0.01 44 1 0.10 0.08 -0.12 -0.10 0.22 0.01 -0.01 0.06 0.01 45 1 0.12 0.06 -0.04 -0.12 0.05 0.01 -0.01 0.01 0.00 46 1 0.07 0.01 0.03 -0.08 -0.09 0.01 0.00 -0.04 0.01 47 1 -0.03 0.05 -0.12 0.03 0.27 0.01 0.04 0.07 0.01 48 1 -0.10 0.03 -0.10 0.10 0.24 0.00 0.07 0.06 0.01 49 1 -0.12 -0.01 -0.02 0.11 0.08 0.00 0.07 -0.00 0.01 50 1 -0.07 -0.03 0.04 0.07 -0.07 0.01 0.06 -0.05 0.01 51 6 -0.01 -0.01 0.03 -0.02 -0.05 -0.03 0.02 -0.04 -0.03 52 7 -0.01 -0.02 0.02 -0.03 -0.06 -0.04 0.01 -0.04 -0.04 53 7 -0.01 -0.00 0.03 -0.02 -0.03 -0.01 0.01 -0.02 -0.01 54 6 0.00 -0.01 0.04 -0.00 -0.02 0.01 0.01 -0.01 -0.00 55 6 0.03 -0.02 0.05 0.04 -0.01 0.01 0.03 -0.00 -0.00 56 6 0.04 -0.02 0.05 0.05 0.01 0.03 0.03 0.01 0.00 57 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0.03 -0.04 0.01 0.09 0.06 -0.01 94 1 -0.03 -0.05 0.05 0.02 -0.03 -0.01 0.07 -0.05 0.02 7 8 9 A A A Frequencies -- 26.1041 38.7685 44.4313 Red. masses -- 5.7723 6.3220 7.8129 Frc consts -- 0.0023 0.0056 0.0091 IR Inten -- 0.0457 1.1213 0.5983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.04 -0.02 0.00 -0.01 0.01 0.05 -0.01 -0.01 -0.05 3 6 -0.04 -0.02 0.00 -0.01 0.01 0.10 -0.01 -0.01 -0.04 4 6 -0.04 -0.02 0.01 0.00 -0.00 0.08 -0.00 0.00 0.06 5 6 -0.04 -0.02 0.01 0.01 -0.00 0.03 0.00 0.02 0.12 6 6 -0.04 -0.02 0.01 0.01 0.00 -0.00 0.00 0.02 0.07 7 7 -0.03 -0.01 0.01 0.02 0.00 -0.02 0.00 0.01 0.06 8 6 -0.00 -0.01 0.00 0.05 0.02 -0.04 0.01 0.04 0.02 9 6 -0.01 -0.02 0.01 0.09 0.04 -0.07 0.02 0.09 0.01 10 6 0.02 -0.01 -0.00 0.12 0.06 -0.09 0.03 0.12 -0.04 11 6 0.07 0.01 -0.02 0.11 0.05 -0.09 0.05 0.10 -0.08 12 6 0.08 0.02 -0.03 0.06 0.02 -0.06 0.04 0.05 -0.07 13 6 0.04 0.01 -0.02 0.02 0.01 -0.04 0.02 0.03 -0.02 14 6 0.05 0.02 -0.02 -0.03 -0.02 -0.01 0.00 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0.02 -0.07 -0.02 -0.09 70 1 0.23 -0.16 0.05 0.04 -0.06 -0.02 0.07 -0.01 0.02 71 1 0.18 -0.18 0.06 0.10 -0.13 0.04 0.11 0.00 0.02 72 1 0.02 -0.12 0.02 0.09 -0.13 0.09 0.08 0.02 -0.03 73 1 -0.10 -0.04 -0.01 0.03 -0.06 0.09 0.01 0.02 -0.07 74 7 -0.04 -0.01 0.02 0.00 0.01 -0.03 -0.00 0.00 -0.01 75 6 -0.03 0.03 0.01 -0.01 -0.02 -0.02 -0.01 0.03 -0.04 76 6 -0.01 0.01 0.01 -0.02 -0.04 -0.00 -0.02 0.07 -0.06 77 6 -0.00 0.06 -0.00 -0.03 -0.07 0.00 -0.03 0.11 -0.09 78 6 -0.00 0.12 -0.02 -0.03 -0.07 -0.01 -0.02 0.11 -0.09 79 6 -0.02 0.13 -0.03 -0.02 -0.05 -0.03 -0.02 0.06 -0.06 80 6 -0.03 0.09 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.03 81 6 -0.05 0.09 -0.01 0.01 0.01 -0.06 -0.00 -0.04 0.00 82 6 -0.05 0.03 0.01 0.02 0.02 -0.05 -0.00 -0.04 0.01 83 6 -0.07 0.01 0.01 0.03 0.05 -0.06 -0.00 -0.07 0.03 84 6 -0.08 0.06 -0.00 0.04 0.07 -0.09 -0.00 -0.12 0.06 85 6 -0.07 0.12 -0.02 0.04 0.07 -0.10 -0.00 -0.14 0.07 86 6 -0.06 0.13 -0.03 0.02 0.03 -0.09 -0.00 -0.09 0.04 87 1 -0.05 0.18 -0.04 0.02 0.03 -0.10 -0.00 -0.10 0.04 88 1 -0.08 0.16 -0.04 0.05 0.08 -0.13 -0.00 -0.19 0.10 89 1 -0.09 0.05 0.00 0.06 0.09 -0.10 0.00 -0.15 0.08 90 1 -0.07 -0.04 0.03 0.04 0.05 -0.04 -0.01 -0.05 0.01 91 1 -0.02 0.18 -0.04 -0.01 -0.05 -0.04 -0.01 0.05 -0.07 92 1 0.00 0.15 -0.04 -0.04 -0.10 -0.00 -0.03 0.14 -0.12 93 1 0.01 0.05 -0.00 -0.04 -0.08 0.02 -0.03 0.14 -0.10 94 1 -0.01 -0.03 0.02 -0.02 -0.03 0.00 -0.02 0.07 -0.04 10 11 12 A A A Frequencies -- 51.2610 54.3200 65.4098 Red. masses -- 6.1606 5.9506 6.5229 Frc consts -- 0.0095 0.0103 0.0164 IR Inten -- 0.3671 0.0238 1.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.07 0.00 -0.02 -0.00 0.00 -0.04 -0.09 2 6 0.05 -0.03 0.04 0.02 -0.00 0.03 0.02 -0.02 -0.06 3 6 0.05 0.02 -0.01 0.02 0.02 0.05 0.02 0.02 0.02 4 6 0.00 0.05 -0.02 0.01 0.02 0.01 -0.00 0.04 0.04 5 6 -0.05 0.03 0.01 -0.01 -0.00 -0.03 -0.02 0.02 0.02 6 6 -0.05 -0.02 0.06 -0.01 -0.01 -0.02 -0.02 -0.02 -0.06 7 7 -0.10 -0.05 0.07 -0.02 -0.02 -0.01 -0.04 -0.03 -0.04 8 6 -0.04 -0.02 0.03 -0.02 -0.03 0.01 -0.02 -0.04 -0.03 9 6 -0.04 -0.01 0.03 -0.03 -0.06 0.02 -0.03 -0.07 -0.01 10 6 0.03 0.02 -0.03 -0.05 -0.08 0.06 -0.01 -0.08 0.00 11 6 0.11 0.04 -0.08 -0.04 -0.06 0.07 0.03 -0.05 0.01 12 6 0.10 0.03 -0.07 -0.02 -0.03 0.06 0.04 -0.02 -0.00 13 6 0.03 -0.00 -0.02 -0.00 -0.01 0.02 0.01 -0.01 -0.02 14 6 0.01 -0.02 -0.00 0.02 0.01 0.00 0.00 0.02 -0.02 15 6 -0.06 -0.05 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.04 16 6 -0.08 -0.07 0.06 0.00 0.02 -0.02 -0.08 0.02 -0.04 17 6 -0.03 -0.06 0.03 0.03 0.05 -0.03 -0.07 0.05 -0.03 18 6 0.04 -0.04 -0.01 0.06 0.06 -0.02 -0.01 0.07 -0.02 19 6 0.06 -0.02 -0.03 0.05 0.04 -0.00 0.02 0.05 -0.02 20 1 0.11 0.00 -0.07 0.06 0.04 0.01 0.06 0.06 -0.01 21 1 0.07 -0.04 -0.04 0.08 0.08 -0.02 -0.00 0.10 -0.02 22 1 -0.04 -0.08 0.05 0.04 0.07 -0.04 -0.10 0.06 -0.03 23 1 -0.13 -0.09 0.09 -0.02 0.02 -0.02 -0.12 0.00 -0.05 24 1 0.16 0.05 -0.11 -0.01 -0.02 0.07 0.07 0.01 0.00 25 1 0.17 0.07 -0.12 -0.06 -0.08 0.10 0.05 -0.06 0.02 26 1 0.04 0.03 -0.03 -0.07 -0.10 0.07 -0.02 -0.11 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0.04 -0.00 -0.05 0.02 -0.04 -0.03 -0.06 83 6 0.03 -0.04 0.05 -0.01 -0.10 0.05 -0.10 -0.05 -0.06 84 6 0.04 0.04 -0.02 -0.01 -0.15 0.08 -0.13 -0.01 -0.03 85 6 0.03 0.12 -0.08 -0.01 -0.15 0.09 -0.12 0.05 -0.01 86 6 0.02 0.10 -0.08 -0.00 -0.08 0.04 -0.06 0.06 0.00 87 1 0.01 0.16 -0.13 -0.00 -0.07 0.04 -0.05 0.09 0.03 88 1 0.04 0.18 -0.13 -0.01 -0.19 0.12 -0.15 0.08 0.01 89 1 0.05 0.05 -0.02 -0.01 -0.19 0.11 -0.18 -0.02 -0.04 90 1 0.03 -0.08 0.09 -0.01 -0.09 0.04 -0.11 -0.10 -0.07 91 1 -0.02 0.11 -0.09 0.00 0.16 -0.10 0.06 0.04 0.07 92 1 -0.04 0.07 -0.06 0.01 0.26 -0.17 0.17 -0.02 0.07 93 1 -0.05 -0.03 0.04 0.01 0.17 -0.12 0.20 -0.10 -0.00 94 1 -0.03 -0.11 0.10 0.01 0.01 -0.03 0.12 -0.12 -0.09 13 14 15 A A A Frequencies -- 86.8013 92.7965 102.6503 Red. masses -- 8.8918 7.5121 4.2338 Frc consts -- 0.0395 0.0381 0.0263 IR Inten -- 8.0075 0.6466 2.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 2 6 -0.00 0.00 0.01 -0.00 -0.02 -0.09 -0.01 -0.01 0.00 3 6 0.00 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0.00 58 6 -0.00 -0.02 0.00 0.04 0.05 -0.03 0.01 -0.03 0.01 59 6 -0.01 -0.00 0.01 0.02 0.01 -0.06 0.01 -0.02 0.01 60 6 -0.01 0.01 0.01 0.01 -0.04 -0.05 0.01 -0.02 0.01 61 6 0.01 0.01 0.03 0.00 -0.05 -0.10 -0.01 -0.01 0.01 62 6 0.02 0.03 0.03 -0.02 -0.11 -0.11 -0.03 -0.00 -0.00 63 6 0.01 0.05 0.01 -0.03 -0.13 -0.06 -0.04 -0.00 -0.01 64 6 -0.02 0.05 -0.02 -0.02 -0.11 -0.01 -0.02 -0.01 0.01 65 6 -0.02 0.03 -0.02 -0.00 -0.06 -0.00 0.01 -0.02 0.02 66 1 -0.03 0.03 -0.04 0.00 -0.04 0.04 0.02 -0.02 0.03 67 1 -0.03 0.06 -0.04 -0.03 -0.13 0.03 -0.02 -0.01 0.00 68 1 0.01 0.06 0.01 -0.05 -0.17 -0.06 -0.05 0.00 -0.02 69 1 0.03 0.03 0.05 -0.03 -0.12 -0.15 -0.05 0.00 -0.01 70 1 -0.00 -0.02 -0.01 0.03 0.04 0.02 0.03 -0.03 0.01 71 1 0.00 -0.05 0.01 0.08 0.12 -0.02 -0.01 -0.03 0.00 72 1 -0.00 -0.05 0.04 0.10 0.13 -0.12 -0.06 -0.01 -0.01 73 1 -0.01 -0.02 0.05 0.08 0.05 -0.18 -0.06 0.00 -0.00 74 7 0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 0.01 -0.00 75 6 -0.00 -0.00 0.01 -0.02 0.00 0.02 0.00 0.00 -0.00 76 6 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0.02 0.03 -0.00 0.02 -0.00 16 17 18 A A A Frequencies -- 107.5617 108.7563 117.7391 Red. masses -- 4.5066 4.7131 5.5047 Frc consts -- 0.0307 0.0328 0.0450 IR Inten -- 2.3464 0.7266 0.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.04 2 6 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.02 3 6 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 4 6 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 5 6 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 6 6 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 7 7 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.07 8 6 -0.00 0.02 0.02 -0.02 -0.01 0.02 -0.01 -0.05 -0.05 9 6 0.03 0.05 0.00 0.13 0.03 -0.06 0.04 -0.09 -0.08 10 6 0.03 0.06 -0.02 0.20 0.05 -0.09 0.08 -0.10 -0.05 11 6 0.00 0.04 -0.01 0.09 0.02 -0.03 0.05 -0.09 0.00 12 6 -0.03 0.02 0.01 -0.08 -0.04 0.06 -0.01 -0.06 0.03 13 6 -0.03 0.01 0.02 -0.11 -0.04 0.07 -0.04 -0.05 -0.01 14 6 -0.03 0.00 0.03 -0.12 -0.04 0.07 -0.04 -0.02 -0.02 15 6 0.00 0.01 0.02 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-0.09 0.03 -0.04 0.01 -0.07 0.06 -0.03 71 1 0.08 -0.03 0.04 -0.06 -0.04 -0.01 0.10 0.04 0.01 72 1 0.31 -0.13 0.15 -0.12 -0.02 -0.01 0.21 0.00 0.02 73 1 0.23 -0.09 0.11 -0.08 -0.01 0.03 0.14 -0.01 -0.05 74 7 -0.01 0.01 -0.04 -0.00 -0.02 -0.03 -0.01 -0.00 0.11 75 6 0.00 0.00 -0.03 0.01 -0.02 -0.02 -0.03 -0.00 0.10 76 6 0.02 -0.07 0.00 0.03 -0.00 -0.04 -0.08 0.10 0.06 77 6 0.03 -0.08 0.02 0.04 0.01 -0.03 -0.12 0.15 -0.01 78 6 0.03 -0.02 -0.00 0.04 0.00 -0.01 -0.10 0.09 -0.02 79 6 0.01 0.05 -0.04 0.02 -0.01 0.01 -0.06 -0.03 0.04 80 6 -0.00 0.05 -0.05 0.01 -0.02 -0.01 -0.02 -0.06 0.10 81 6 -0.01 0.04 -0.05 -0.01 -0.02 -0.01 0.00 -0.06 0.10 82 6 -0.01 0.01 -0.04 -0.01 -0.01 -0.03 0.01 -0.00 0.10 83 6 -0.02 -0.06 -0.00 -0.02 0.00 -0.04 0.05 0.10 0.05 84 6 -0.03 -0.09 0.03 -0.03 0.00 -0.03 0.07 0.14 -0.01 85 6 -0.03 -0.05 0.02 -0.03 -0.01 -0.01 0.06 0.07 -0.00 86 6 -0.02 0.02 -0.03 -0.01 -0.02 0.01 0.03 -0.04 0.06 87 1 -0.01 0.05 -0.03 -0.01 -0.03 0.02 0.02 -0.09 0.06 88 1 -0.03 -0.08 0.04 -0.03 -0.01 0.00 0.08 0.11 -0.05 89 1 -0.04 -0.15 0.07 -0.04 0.01 -0.04 0.10 0.23 -0.06 90 1 -0.03 -0.09 0.01 -0.02 0.01 -0.05 0.06 0.14 0.05 91 1 0.01 0.09 -0.05 0.02 -0.01 0.02 -0.05 -0.08 0.03 92 1 0.04 -0.03 0.01 0.05 0.01 -0.00 -0.13 0.13 -0.07 93 1 0.04 -0.14 0.05 0.06 0.02 -0.04 -0.15 0.25 -0.06 94 1 0.02 -0.11 0.01 0.03 -0.01 -0.05 -0.09 0.16 0.07 19 20 21 A A A Frequencies -- 120.7408 123.8102 129.4522 Red. masses -- 8.7577 5.5369 6.4635 Frc consts -- 0.0752 0.0500 0.0638 IR Inten -- 8.7280 4.5226 3.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 0.02 2 6 0.00 -0.02 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 3 6 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 4 6 -0.04 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 5 6 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 6 6 0.00 0.02 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.03 7 7 0.00 0.04 0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.04 8 6 0.01 0.06 0.01 0.00 -0.02 -0.03 -0.02 0.00 -0.03 9 6 -0.03 0.08 0.03 0.03 -0.04 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0.00 -0.03 0.05 0.02 0.09 0.05 0.03 83 6 0.07 0.02 -0.01 -0.03 -0.08 0.10 0.17 0.00 0.09 84 6 0.08 0.03 -0.03 -0.03 -0.15 0.14 0.22 -0.08 0.08 85 6 0.08 0.00 -0.02 -0.03 -0.04 0.06 0.20 -0.07 0.02 86 6 0.06 -0.03 -0.00 -0.03 0.11 -0.04 0.13 0.02 -0.05 87 1 0.05 -0.06 -0.01 -0.03 0.19 -0.09 0.11 0.02 -0.13 88 1 0.09 0.01 -0.04 -0.03 -0.09 0.09 0.24 -0.14 0.02 89 1 0.09 0.06 -0.04 -0.02 -0.27 0.22 0.27 -0.15 0.14 90 1 0.07 0.05 -0.01 -0.03 -0.15 0.14 0.19 0.02 0.14 91 1 0.06 -0.01 0.05 -0.08 0.10 -0.13 0.07 0.15 -0.03 92 1 0.09 0.04 0.00 -0.16 -0.17 0.07 0.08 -0.02 0.06 93 1 0.10 0.06 -0.04 -0.18 -0.27 0.21 0.07 -0.15 0.15 94 1 0.07 0.02 -0.04 -0.12 -0.07 0.16 0.08 -0.09 0.09 22 23 24 A A A Frequencies -- 134.3933 139.4816 150.4532 Red. masses -- 5.9186 7.8046 3.6839 Frc consts -- 0.0630 0.0895 0.0491 IR Inten -- 0.0578 7.8251 0.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 -0.00 0.02 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 4 6 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 6 6 0.01 -0.02 0.01 -0.04 -0.00 0.01 -0.00 0.00 0.00 7 7 0.01 -0.04 0.02 -0.09 -0.02 0.04 -0.01 -0.00 -0.00 8 6 0.02 -0.06 0.02 -0.07 0.00 0.02 -0.01 -0.01 0.00 9 6 -0.00 -0.11 0.03 -0.00 0.04 -0.01 -0.03 -0.02 0.01 10 6 0.03 -0.12 0.05 0.03 0.07 -0.05 -0.01 -0.01 0.01 11 6 0.08 -0.09 0.04 -0.01 0.05 -0.04 0.02 -0.00 -0.01 12 6 0.09 -0.05 0.03 -0.08 0.01 0.00 0.02 0.00 -0.01 13 6 0.04 -0.05 0.01 -0.09 -0.01 0.03 -0.00 -0.00 0.00 14 6 0.04 -0.05 0.00 -0.09 -0.01 0.03 -0.01 -0.00 0.00 15 6 0.04 -0.05 0.01 -0.11 -0.01 0.04 0.00 0.00 -0.00 16 6 0.07 -0.09 0.03 -0.10 0.01 0.02 0.02 0.01 -0.01 17 6 0.04 -0.13 0.03 0.01 0.07 -0.03 0.01 0.00 -0.01 18 6 0.00 -0.14 0.02 0.09 0.10 -0.05 -0.02 -0.01 0.01 19 6 0.01 -0.10 -0.01 0.02 0.05 -0.01 -0.02 -0.01 0.01 20 1 -0.02 -0.11 -0.03 0.08 0.07 -0.01 -0.04 -0.01 0.01 21 1 -0.03 -0.18 0.02 0.20 0.15 -0.09 -0.03 -0.01 0.01 22 1 0.05 -0.15 0.04 0.05 0.09 -0.05 0.02 0.01 -0.01 23 1 0.10 -0.07 0.04 -0.15 -0.00 0.02 0.04 0.01 -0.02 24 1 0.13 -0.02 0.04 -0.11 -0.01 0.00 0.04 0.01 -0.01 25 1 0.11 -0.09 0.05 0.01 0.06 -0.06 0.05 0.01 -0.02 26 1 0.01 -0.15 0.07 0.10 0.10 -0.09 -0.01 -0.02 0.01 27 1 -0.04 -0.14 0.02 0.03 0.07 -0.01 -0.04 -0.02 0.02 28 6 -0.01 0.00 0.00 0.05 -0.04 0.00 0.00 -0.00 0.00 29 7 -0.04 0.02 -0.00 0.28 -0.19 0.02 0.02 -0.01 0.01 30 7 -0.04 -0.01 -0.00 -0.00 0.06 -0.02 -0.00 0.00 -0.00 31 6 -0.06 -0.00 0.00 -0.00 0.06 -0.02 -0.00 -0.07 0.03 32 6 -0.10 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.18 0.07 33 6 -0.13 0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.03 34 6 -0.13 -0.02 -0.03 -0.01 -0.04 0.01 0.00 0.15 -0.06 35 6 -0.09 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.17 -0.07 36 6 -0.05 -0.01 -0.00 -0.00 0.05 -0.02 -0.00 0.02 -0.01 37 6 -0.06 -0.00 0.01 -0.00 0.05 -0.02 -0.00 -0.01 0.00 38 6 -0.06 -0.01 -0.00 -0.00 0.05 -0.02 -0.00 0.08 -0.03 39 6 -0.11 -0.02 -0.02 -0.01 0.03 -0.01 -0.00 0.19 -0.07 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0.01 77 6 0.05 -0.02 0.00 0.03 -0.00 -0.02 0.00 -0.01 0.01 78 6 0.05 -0.01 0.00 0.03 0.04 -0.04 0.00 0.02 -0.01 79 6 0.03 0.01 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 80 6 0.02 0.01 -0.02 0.00 -0.07 0.02 0.00 0.00 0.00 81 6 0.02 0.01 -0.02 -0.00 -0.07 0.02 0.00 -0.00 0.00 82 6 0.02 0.01 -0.02 -0.00 -0.11 0.04 0.00 0.01 -0.00 83 6 0.02 0.00 -0.01 -0.01 -0.09 0.02 0.00 0.02 -0.01 84 6 0.02 -0.02 -0.00 -0.02 -0.01 -0.02 0.01 0.01 -0.01 85 6 0.02 -0.02 0.00 -0.02 0.06 -0.05 0.01 -0.02 0.01 86 6 0.02 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.02 0.01 87 1 0.02 -0.01 -0.01 -0.01 0.07 -0.05 0.00 -0.04 0.02 88 1 0.02 -0.04 0.01 -0.02 0.13 -0.09 0.01 -0.03 0.01 89 1 0.02 -0.02 0.00 -0.03 0.02 -0.04 0.01 0.02 -0.01 90 1 0.02 0.01 -0.02 -0.02 -0.12 0.03 0.01 0.04 -0.02 91 1 0.03 0.03 0.00 0.01 0.04 -0.02 0.00 0.04 -0.02 92 1 0.05 -0.01 0.01 0.04 0.11 -0.07 0.01 0.03 -0.02 93 1 0.06 -0.04 0.01 0.04 0.03 -0.04 0.01 -0.01 0.01 94 1 0.04 -0.04 -0.01 0.02 -0.10 0.01 0.00 -0.03 0.02 25 26 27 A A A Frequencies -- 153.0992 157.1221 162.9949 Red. masses -- 3.8632 4.6221 4.8146 Frc consts -- 0.0534 0.0672 0.0754 IR Inten -- 0.4316 2.2911 0.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 2 6 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 3 6 0.00 -0.01 -0.00 0.01 0.03 -0.01 0.00 0.03 -0.01 4 6 0.00 -0.01 0.00 -0.00 0.04 -0.01 0.00 0.04 -0.01 5 6 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 0.03 -0.00 6 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 7 7 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 0.01 8 6 0.04 0.01 -0.01 -0.03 -0.01 0.02 0.07 0.00 -0.02 9 6 0.09 0.04 -0.04 -0.10 -0.06 0.06 0.16 -0.00 -0.06 10 6 0.04 0.03 -0.03 -0.04 -0.06 0.05 0.10 -0.04 -0.01 11 6 -0.07 -0.02 0.03 0.09 -0.00 -0.01 -0.06 -0.09 0.09 12 6 -0.08 -0.03 0.04 0.12 0.03 -0.02 -0.08 -0.07 0.09 13 6 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.02 -0.02 0.01 14 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.02 -0.00 15 6 -0.03 -0.02 0.02 0.05 0.01 -0.02 -0.02 -0.04 0.03 16 6 -0.08 -0.03 0.04 0.13 0.02 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-0.08 71 1 0.18 -0.04 0.09 0.14 -0.12 0.06 -0.03 -0.07 -0.02 72 1 -0.08 0.07 -0.05 -0.10 -0.03 -0.02 0.04 -0.10 0.05 73 1 -0.18 0.09 -0.10 -0.19 0.04 -0.03 0.01 -0.05 0.07 74 7 0.01 -0.01 -0.00 -0.00 0.02 -0.02 0.00 0.05 -0.03 75 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.00 0.05 -0.03 76 6 0.01 0.08 -0.05 0.01 0.05 -0.03 -0.00 0.04 -0.02 77 6 0.01 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.00 78 6 0.01 -0.07 0.04 0.01 -0.02 0.02 -0.01 -0.02 0.01 79 6 0.01 -0.08 0.04 0.01 -0.03 0.03 -0.00 -0.01 0.00 80 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 81 6 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.03 -0.02 82 6 0.00 -0.04 0.02 -0.00 0.01 -0.01 0.00 0.05 -0.03 83 6 0.00 -0.09 0.05 -0.01 -0.01 -0.00 0.00 0.04 -0.02 84 6 -0.00 -0.04 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 85 6 -0.00 0.06 -0.04 -0.01 0.01 -0.00 0.00 -0.02 0.02 86 6 0.00 0.08 -0.05 -0.01 0.01 -0.00 0.00 -0.01 0.01 87 1 0.00 0.15 -0.09 -0.00 0.02 0.00 0.00 -0.03 0.02 88 1 -0.01 0.12 -0.07 -0.01 0.02 -0.00 0.00 -0.06 0.04 89 1 -0.01 -0.07 0.04 -0.02 -0.01 0.00 0.00 -0.00 0.00 90 1 -0.00 -0.14 0.08 -0.01 -0.02 0.00 0.00 0.06 -0.03 91 1 0.01 -0.14 0.08 0.00 -0.07 0.05 -0.00 -0.03 0.01 92 1 0.01 -0.14 0.08 0.01 -0.05 0.04 -0.01 -0.06 0.03 93 1 0.01 0.05 -0.04 0.01 0.04 -0.02 -0.01 -0.00 0.01 94 1 0.00 0.13 -0.07 0.01 0.06 -0.04 -0.01 0.06 -0.02 28 29 30 A A A Frequencies -- 168.7619 181.1575 194.8662 Red. masses -- 5.4317 4.0772 5.9108 Frc consts -- 0.0911 0.0788 0.1322 IR Inten -- 1.5155 0.0386 0.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 2 6 0.03 -0.00 0.02 -0.01 0.00 0.00 0.00 0.02 0.00 3 6 0.03 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.00 4 6 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 5 6 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.05 -0.00 6 6 0.03 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 0.00 7 7 0.12 0.05 -0.05 -0.04 -0.01 0.01 -0.07 -0.02 0.03 8 6 0.12 0.05 -0.04 -0.06 -0.02 0.02 -0.09 -0.03 0.04 9 6 0.09 0.06 -0.03 -0.07 -0.04 0.03 -0.08 -0.05 0.04 10 6 -0.03 0.03 0.02 -0.02 -0.03 0.01 -0.00 -0.03 0.01 11 6 -0.08 0.01 0.04 0.06 0.00 -0.02 0.07 -0.00 -0.02 12 6 -0.00 0.02 0.00 0.04 0.01 -0.01 0.02 -0.00 0.00 13 6 0.10 0.05 -0.04 -0.04 -0.01 0.01 -0.07 -0.03 0.03 14 6 0.11 0.05 -0.04 -0.05 -0.01 0.02 -0.08 -0.03 0.03 15 6 0.14 0.06 -0.05 -0.04 -0.01 0.01 -0.09 -0.04 0.04 16 6 0.12 0.05 -0.04 -0.00 -0.00 -0.00 -0.08 -0.05 0.05 17 6 -0.00 0.01 0.01 0.03 0.01 -0.02 -0.00 -0.03 0.00 18 6 -0.09 -0.02 0.06 0.01 0.00 -0.01 0.07 -0.00 -0.04 19 6 -0.02 0.01 0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.02 20 1 -0.09 -0.02 0.06 -0.05 -0.02 0.01 0.06 0.00 -0.05 21 1 -0.22 -0.06 0.12 0.03 0.01 -0.02 0.16 0.02 -0.08 22 1 -0.04 0.00 0.03 0.07 0.02 -0.03 0.03 -0.03 -0.00 23 1 0.16 0.07 -0.06 0.01 0.00 -0.00 -0.11 -0.05 0.06 24 1 -0.04 -0.00 0.01 0.09 0.03 -0.03 0.07 0.02 -0.01 25 1 -0.19 -0.02 0.09 0.12 0.02 -0.04 0.16 0.02 -0.06 26 1 -0.07 0.03 0.04 -0.02 -0.04 0.02 0.02 -0.04 0.00 27 1 0.11 0.08 -0.03 -0.11 -0.06 0.04 -0.12 -0.07 0.04 28 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 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6 0.01 -0.03 -0.00 0.10 0.02 0.02 0.03 -0.00 -0.01 78 6 0.01 0.05 -0.05 0.08 0.05 0.07 0.02 0.01 0.00 79 6 0.00 0.01 -0.02 -0.01 0.05 0.09 0.00 0.00 0.01 80 6 0.00 -0.08 0.03 -0.08 0.00 0.02 -0.02 -0.01 -0.00 81 6 0.01 -0.08 0.04 -0.08 -0.01 -0.01 -0.01 -0.01 -0.00 82 6 0.01 -0.09 0.04 -0.07 0.01 0.01 -0.01 -0.01 -0.01 83 6 -0.01 -0.10 0.04 0.03 0.02 0.03 -0.01 -0.01 -0.01 84 6 -0.02 -0.02 -0.00 0.10 -0.02 -0.03 -0.01 -0.00 -0.01 85 6 -0.02 0.06 -0.04 0.08 -0.05 -0.08 -0.01 -0.00 -0.01 86 6 -0.00 0.01 -0.01 -0.01 -0.06 -0.09 -0.01 -0.01 -0.01 87 1 0.00 0.07 -0.03 -0.04 -0.10 -0.17 -0.01 -0.01 -0.00 88 1 -0.02 0.15 -0.09 0.12 -0.06 -0.12 -0.01 -0.00 -0.01 89 1 -0.03 -0.01 -0.01 0.16 -0.01 -0.02 -0.01 -0.00 -0.01 90 1 -0.02 -0.13 0.04 0.06 0.06 0.10 -0.01 -0.01 0.00 91 1 0.00 0.06 -0.05 -0.03 0.10 0.18 -0.00 0.01 0.03 92 1 0.01 0.14 -0.11 0.12 0.08 0.10 0.03 0.02 0.01 93 1 0.01 -0.02 -0.01 0.16 0.01 0.00 0.04 -0.01 -0.01 94 1 0.01 -0.13 0.05 0.05 -0.07 -0.10 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 265.7862 277.7636 281.9287 Red. masses -- 5.2165 7.5783 6.0279 Frc consts -- 0.2171 0.3445 0.2823 IR Inten -- 0.4746 1.6217 0.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.01 -0.11 -0.01 -0.04 -0.06 3 6 -0.00 -0.02 0.01 -0.00 -0.05 -0.26 0.01 -0.04 -0.15 4 6 -0.06 0.00 0.02 -0.01 -0.01 0.01 0.03 -0.00 0.00 5 6 -0.01 0.03 0.04 0.00 0.04 0.28 0.00 0.03 0.16 6 6 0.01 0.04 0.01 0.01 -0.00 0.12 -0.01 0.04 0.06 7 7 -0.02 0.03 -0.00 0.02 -0.05 0.01 -0.02 0.06 -0.01 8 6 -0.02 0.04 -0.02 0.05 -0.05 -0.02 -0.08 0.06 -0.02 9 6 -0.00 -0.00 -0.02 0.04 -0.03 -0.02 -0.04 -0.01 -0.04 10 6 0.02 -0.02 0.02 -0.02 -0.02 -0.05 0.06 -0.03 0.02 11 6 0.02 -0.00 0.05 -0.04 -0.05 -0.07 0.06 -0.00 0.08 12 6 0.00 0.03 0.04 -0.00 -0.08 -0.08 -0.02 0.07 0.10 13 6 -0.02 0.05 -0.01 0.05 -0.08 -0.03 -0.07 0.09 -0.01 14 6 -0.01 0.04 -0.02 0.04 -0.08 0.01 -0.03 0.09 -0.06 15 6 -0.01 0.04 -0.01 0.02 -0.08 -0.02 -0.00 0.09 -0.03 16 6 0.01 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0.13 -0.01 0.03 0.08 53 7 -0.02 -0.02 -0.00 0.01 0.06 -0.02 -0.03 -0.06 0.01 54 6 -0.01 -0.03 0.00 0.03 0.09 0.01 -0.01 -0.08 0.03 55 6 0.01 -0.01 -0.01 -0.00 0.01 0.06 0.00 -0.04 0.00 56 6 0.00 0.02 0.01 -0.00 -0.07 0.01 -0.02 0.04 0.03 57 6 -0.01 0.02 0.03 -0.01 -0.06 -0.06 -0.04 0.04 0.08 58 6 -0.02 -0.00 0.04 0.02 0.01 -0.09 -0.04 -0.02 0.11 59 6 -0.01 -0.04 0.02 0.05 0.09 -0.01 -0.03 -0.09 0.05 60 6 -0.01 -0.04 0.00 0.06 0.08 0.03 -0.06 -0.09 0.01 61 6 -0.02 -0.03 0.01 0.06 0.05 0.01 -0.07 -0.07 0.02 62 6 -0.01 -0.00 0.01 0.05 0.02 0.01 -0.03 0.00 0.04 63 6 0.01 0.01 -0.01 -0.03 0.01 0.04 0.05 0.03 -0.02 64 6 0.01 0.00 -0.04 -0.05 0.04 0.07 0.05 0.00 -0.08 65 6 0.01 -0.03 -0.03 -0.00 0.07 0.09 -0.01 -0.06 -0.09 66 1 0.01 -0.05 -0.06 -0.02 0.11 0.13 -0.00 -0.11 -0.17 67 1 0.02 0.01 -0.05 -0.11 0.05 0.08 0.09 0.02 -0.11 68 1 0.03 0.04 -0.01 -0.06 -0.03 0.03 0.10 0.09 0.00 69 1 -0.01 0.01 0.04 0.05 -0.00 -0.03 -0.05 0.05 0.10 70 1 -0.03 -0.00 0.07 0.04 0.01 -0.18 -0.07 -0.02 0.17 71 1 -0.02 0.04 0.03 -0.04 -0.10 -0.10 -0.05 0.08 0.10 72 1 0.01 0.04 -0.00 -0.02 -0.13 0.05 -0.01 0.09 0.00 73 1 0.02 -0.01 -0.03 -0.04 0.02 0.13 0.02 -0.04 -0.05 74 7 0.10 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 75 6 0.12 0.01 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 76 6 0.02 0.03 0.04 0.00 0.00 -0.00 0.00 0.01 -0.01 77 6 -0.07 -0.03 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 78 6 -0.05 -0.07 -0.11 0.00 -0.00 -0.00 0.00 -0.01 0.00 79 6 0.06 -0.07 -0.13 0.00 0.00 -0.00 0.00 0.01 -0.01 80 6 0.15 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 81 6 0.15 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 82 6 0.12 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 83 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 84 6 -0.07 0.03 0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 85 6 -0.05 0.07 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 86 6 0.06 0.07 0.13 0.00 -0.00 0.00 0.00 -0.01 0.01 87 1 0.10 0.13 0.22 0.00 0.00 0.00 0.00 -0.00 0.01 88 1 -0.09 0.11 0.15 0.00 0.01 -0.00 -0.00 0.01 -0.01 89 1 -0.16 0.04 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 90 1 -0.01 -0.08 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 0.09 -0.12 -0.23 0.00 -0.00 -0.00 0.00 0.00 -0.01 92 1 -0.10 -0.10 -0.14 0.00 -0.01 -0.00 0.00 -0.02 0.01 93 1 -0.15 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.01 94 1 -0.00 0.09 0.12 0.00 -0.00 0.01 0.00 0.01 -0.00 37 38 39 A A A Frequencies -- 288.7200 289.2617 289.3700 Red. masses -- 5.1448 4.8659 5.0997 Frc consts -- 0.2527 0.2399 0.2516 IR Inten -- 5.6692 3.0443 13.5943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 2 6 -0.00 -0.01 -0.04 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 3 6 -0.00 -0.04 -0.10 -0.00 0.00 -0.04 -0.00 0.05 -0.01 4 6 0.00 -0.02 -0.00 -0.00 0.01 0.01 0.00 0.05 0.01 5 6 -0.00 -0.01 0.09 0.01 0.02 0.05 0.00 0.06 0.04 6 6 -0.01 0.01 0.03 0.01 0.00 0.02 0.00 0.01 0.02 7 7 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 8 6 -0.03 0.01 -0.00 -0.03 -0.03 0.02 0.18 0.04 -0.09 9 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.12 0.03 -0.06 10 6 0.02 -0.01 -0.00 0.02 0.01 -0.03 -0.12 -0.05 0.05 11 6 0.02 -0.00 0.01 0.01 -0.00 -0.02 -0.08 -0.04 0.02 12 6 -0.01 0.01 0.02 -0.04 -0.03 0.00 0.14 0.03 -0.09 13 6 -0.02 0.01 0.00 -0.02 -0.03 0.01 0.15 0.02 -0.08 14 6 -0.00 0.02 -0.02 0.04 -0.01 -0.01 -0.10 -0.06 0.06 15 6 0.01 0.02 -0.01 0.04 -0.00 -0.02 -0.15 -0.08 0.08 16 6 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.08 -0.03 0.03 17 6 -0.01 -0.00 -0.01 -0.03 0.00 0.01 0.13 0.06 -0.05 18 6 -0.01 -0.00 -0.02 -0.02 0.01 0.02 0.05 0.03 -0.01 19 6 -0.00 0.01 -0.03 0.04 0.01 0.00 -0.13 -0.05 0.09 20 1 -0.01 0.01 -0.03 0.06 0.02 0.01 -0.16 -0.06 0.12 21 1 -0.02 -0.01 -0.02 -0.05 0.01 0.04 0.15 0.08 -0.05 22 1 -0.03 -0.02 0.00 -0.09 -0.00 0.03 0.32 0.14 -0.15 23 1 -0.00 0.01 0.00 0.01 -0.00 -0.03 -0.07 -0.03 0.01 24 1 -0.01 0.02 0.04 -0.05 -0.04 -0.00 0.16 0.03 -0.12 25 1 0.04 -0.00 0.01 0.03 0.01 -0.04 -0.22 -0.08 0.09 26 1 0.04 -0.02 -0.01 0.06 0.03 -0.05 -0.31 -0.10 0.15 27 1 -0.02 -0.02 -0.02 -0.01 -0.01 0.02 0.11 0.03 -0.04 28 6 -0.00 -0.02 0.08 0.00 0.02 0.04 0.00 0.06 0.02 29 7 -0.03 -0.04 -0.04 0.00 -0.01 -0.03 0.03 0.03 -0.03 30 7 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.01 31 6 0.01 0.19 -0.07 -0.01 0.07 -0.03 0.00 0.02 -0.01 32 6 0.00 0.11 -0.04 -0.00 0.04 -0.02 0.01 -0.00 -0.00 33 6 -0.01 -0.14 0.05 0.00 -0.06 0.02 0.00 -0.03 0.00 34 6 -0.00 -0.08 0.02 0.00 -0.03 0.01 0.01 0.00 -0.01 35 6 0.01 0.16 -0.07 -0.00 0.07 -0.02 0.01 0.02 -0.02 36 6 0.01 0.15 -0.06 -0.01 0.06 -0.02 0.01 0.00 -0.01 37 6 0.01 -0.13 0.05 -0.01 -0.06 0.02 0.01 -0.04 0.01 38 6 0.01 -0.18 0.07 -0.01 -0.07 0.03 0.01 -0.03 0.01 39 6 0.00 -0.09 0.04 -0.00 -0.04 0.02 -0.00 -0.04 0.00 40 6 0.00 0.15 -0.05 0.00 0.06 -0.02 -0.01 0.02 -0.01 41 6 0.00 0.06 -0.01 -0.00 0.02 -0.02 -0.01 0.03 -0.01 42 6 0.00 -0.15 0.07 -0.00 -0.07 0.02 0.00 -0.02 0.02 43 1 0.01 -0.20 0.10 -0.01 -0.09 0.02 0.01 -0.02 0.03 44 1 -0.00 0.19 -0.06 0.00 0.08 -0.04 -0.01 0.07 -0.02 45 1 -0.00 0.36 -0.13 0.00 0.15 -0.06 -0.02 0.05 -0.02 46 1 0.00 -0.07 0.03 -0.00 -0.03 0.02 -0.00 -0.05 -0.00 47 1 0.01 0.19 -0.10 -0.00 0.09 -0.02 0.01 0.03 -0.03 48 1 -0.01 -0.23 0.07 0.01 -0.08 0.04 0.00 0.00 -0.01 49 1 -0.01 -0.35 0.13 0.01 -0.15 0.05 0.00 -0.07 0.02 50 1 0.00 0.10 -0.03 0.00 0.03 -0.02 0.01 -0.01 0.00 51 6 -0.01 -0.04 -0.08 -0.01 0.00 -0.04 -0.00 0.06 -0.02 52 7 0.01 0.01 0.05 -0.00 0.02 0.02 -0.04 0.04 -0.01 53 7 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.01 54 6 -0.05 0.03 -0.02 0.14 -0.05 0.07 0.04 -0.06 0.03 55 6 -0.03 0.01 0.00 0.08 -0.03 0.05 0.02 -0.02 0.00 56 6 0.04 -0.03 0.03 -0.11 0.04 -0.04 -0.04 0.04 -0.01 57 6 0.01 -0.02 0.00 -0.06 0.02 -0.03 -0.02 0.02 0.03 58 6 -0.05 0.02 -0.03 0.12 -0.05 0.05 0.02 -0.02 0.07 59 6 -0.03 0.03 -0.01 0.11 -0.03 0.05 0.01 -0.05 0.03 60 6 0.06 -0.01 0.04 -0.10 0.04 -0.05 -0.08 -0.02 -0.03 61 6 0.06 -0.02 0.04 -0.14 0.06 -0.07 -0.08 -0.01 -0.02 62 6 0.05 -0.01 0.03 -0.08 0.03 -0.04 -0.06 0.01 -0.01 63 6 -0.04 0.02 -0.01 0.10 -0.04 0.06 0.05 -0.01 0.00 64 6 -0.03 0.02 -0.00 0.05 -0.02 0.03 0.05 -0.02 -0.02 65 6 0.05 -0.01 0.04 -0.12 0.05 -0.06 -0.05 -0.02 -0.07 66 1 0.05 -0.01 0.04 -0.15 0.06 -0.07 -0.05 -0.04 -0.10 67 1 -0.09 0.04 -0.03 0.14 -0.05 0.08 0.12 -0.03 -0.01 68 1 -0.11 0.05 -0.05 0.26 -0.10 0.15 0.13 -0.00 0.04 69 1 0.04 -0.01 0.03 -0.07 0.03 -0.04 -0.07 0.03 0.01 70 1 -0.06 0.03 -0.06 0.16 -0.06 0.06 0.02 -0.03 0.11 71 1 0.03 -0.04 0.01 -0.17 0.05 -0.08 -0.05 0.05 0.03 72 1 0.11 -0.07 0.06 -0.28 0.10 -0.12 -0.10 0.08 -0.05 73 1 -0.03 0.01 0.01 0.06 -0.03 0.05 0.02 -0.02 -0.03 74 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 0.06 -0.04 0.01 -0.10 0.07 -0.00 0.05 -0.03 76 6 0.00 0.03 -0.02 0.00 -0.06 0.05 -0.00 0.03 -0.02 77 6 0.00 -0.04 0.02 -0.01 0.07 -0.04 -0.00 -0.04 0.03 78 6 0.00 -0.02 0.01 -0.00 0.04 -0.03 -0.00 -0.02 0.01 79 6 0.00 0.04 -0.03 0.00 -0.09 0.05 -0.00 0.05 -0.03 80 6 0.00 0.04 -0.03 0.01 -0.08 0.05 -0.00 0.03 -0.02 81 6 0.00 -0.04 0.03 0.01 0.07 -0.04 -0.00 -0.04 0.03 82 6 0.00 -0.05 0.03 0.01 0.09 -0.06 -0.00 -0.05 0.04 83 6 0.00 -0.03 0.02 0.00 0.05 -0.04 0.00 -0.03 0.02 84 6 -0.00 0.04 -0.02 -0.00 -0.08 0.05 0.00 0.03 -0.02 85 6 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.01 86 6 0.00 -0.05 0.03 0.00 0.09 -0.05 0.00 -0.04 0.02 87 1 0.00 -0.06 0.04 0.01 0.13 -0.07 0.00 -0.04 0.02 88 1 -0.00 0.06 -0.04 -0.00 -0.10 0.07 0.01 0.06 -0.04 89 1 -0.00 0.11 -0.07 -0.00 -0.20 0.13 0.01 0.09 -0.05 90 1 0.00 -0.03 0.02 -0.00 0.05 -0.04 0.00 -0.02 0.02 91 1 0.00 0.05 -0.03 0.00 -0.11 0.06 -0.00 0.06 -0.04 92 1 0.00 -0.06 0.04 -0.01 0.12 -0.08 -0.00 -0.05 0.03 93 1 0.00 -0.10 0.06 -0.01 0.19 -0.11 -0.00 -0.10 0.06 94 1 0.00 0.02 -0.01 -0.00 -0.05 0.04 -0.00 0.03 -0.01 40 41 42 A A A Frequencies -- 291.2990 293.0612 302.8845 Red. masses -- 6.4044 5.1613 6.8422 Frc consts -- 0.3202 0.2612 0.3698 IR Inten -- 3.3849 0.2218 0.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.03 -0.01 0.00 -0.00 0.00 0.09 -0.06 2 6 -0.00 -0.02 0.03 0.00 0.01 0.00 -0.10 0.04 -0.02 3 6 0.00 0.13 0.01 -0.00 -0.01 0.02 -0.11 0.05 0.05 4 6 -0.00 0.14 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.06 5 6 -0.00 0.13 0.04 -0.01 -0.03 -0.03 0.11 0.04 0.03 6 6 0.00 -0.02 0.04 -0.00 -0.01 -0.01 0.10 0.04 -0.03 7 7 -0.04 -0.08 0.04 0.01 -0.00 -0.01 0.14 0.03 -0.06 8 6 -0.04 -0.10 0.06 -0.06 -0.03 0.04 -0.00 -0.03 0.02 9 6 0.01 -0.03 0.03 -0.05 -0.01 0.03 -0.06 -0.04 0.05 10 6 0.05 0.04 -0.08 0.04 0.02 -0.02 -0.03 -0.01 -0.01 11 6 -0.04 -0.02 -0.08 0.03 0.02 -0.02 0.06 0.01 -0.07 12 6 -0.08 -0.11 -0.04 -0.05 -0.02 0.02 -0.02 -0.04 -0.03 13 6 0.02 -0.11 0.02 -0.05 -0.03 0.03 -0.07 -0.07 0.04 14 6 0.16 -0.05 -0.02 0.05 0.01 -0.01 -0.04 -0.07 0.05 15 6 0.13 -0.04 -0.05 0.07 0.02 -0.03 0.02 -0.04 -0.00 16 6 0.09 0.00 -0.07 0.04 0.01 -0.02 -0.05 -0.04 0.01 17 6 -0.06 0.04 0.04 -0.04 -0.01 0.02 -0.03 0.00 0.02 18 6 -0.06 0.04 0.11 -0.01 -0.00 0.02 0.07 0.04 0.01 19 6 0.12 0.03 0.07 0.06 0.02 -0.01 0.03 -0.01 0.04 20 1 0.15 0.03 0.15 0.07 0.02 -0.01 0.06 0.00 0.07 21 1 -0.18 0.04 0.19 -0.06 -0.02 0.04 0.15 0.09 -0.02 22 1 -0.19 0.06 0.05 -0.12 -0.04 0.06 -0.07 0.02 0.02 23 1 0.06 -0.01 -0.12 0.02 0.00 -0.01 -0.09 -0.05 -0.01 24 1 -0.13 -0.17 -0.09 -0.06 -0.03 0.02 -0.00 -0.05 -0.06 25 1 -0.05 -0.00 -0.12 0.09 0.04 -0.06 0.14 0.05 -0.14 26 1 0.13 0.13 -0.14 0.11 0.05 -0.06 -0.04 0.02 -0.00 27 1 0.04 0.02 0.07 -0.04 -0.01 0.04 -0.08 -0.03 0.08 28 6 -0.02 0.17 0.01 -0.01 -0.03 -0.03 0.13 0.05 0.02 29 7 0.12 0.06 -0.05 -0.01 -0.01 0.02 0.00 0.11 -0.05 30 7 -0.00 0.10 -0.04 -0.01 -0.01 0.00 -0.00 -0.15 0.06 31 6 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 32 6 0.00 -0.05 0.01 -0.00 -0.01 0.00 0.01 0.05 -0.03 33 6 0.01 -0.03 0.00 0.00 0.02 -0.00 0.01 0.02 -0.02 34 6 0.01 0.05 -0.02 -0.00 0.01 0.01 0.01 -0.07 0.02 35 6 0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 36 6 -0.01 -0.05 0.01 -0.01 -0.01 0.01 -0.00 0.07 -0.04 37 6 -0.00 -0.07 0.02 -0.01 0.02 -0.01 0.00 0.08 -0.04 38 6 0.00 -0.03 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.01 39 6 -0.01 -0.06 0.01 -0.00 0.02 -0.00 -0.01 0.06 -0.04 40 6 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.02 41 6 -0.01 0.06 -0.03 0.00 -0.01 -0.00 -0.01 -0.07 0.02 42 6 -0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 43 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.01 0.01 44 1 -0.01 0.14 -0.06 0.01 -0.04 -0.00 -0.02 -0.16 0.06 45 1 -0.01 -0.00 -0.01 0.01 -0.03 0.01 -0.02 0.03 -0.02 46 1 -0.01 -0.09 0.02 0.00 0.02 0.00 -0.01 0.09 -0.06 47 1 -0.00 0.03 -0.00 -0.01 -0.02 0.02 0.00 -0.01 0.01 48 1 0.02 0.11 -0.04 0.00 0.01 0.01 0.02 -0.15 0.06 49 1 0.02 -0.06 0.01 0.01 0.04 -0.01 0.02 0.04 -0.03 50 1 0.01 -0.08 0.01 -0.00 -0.00 -0.00 0.01 0.08 -0.05 51 6 0.02 0.16 -0.01 -0.01 -0.02 0.02 -0.13 0.05 0.03 52 7 -0.12 0.07 -0.04 0.02 -0.01 -0.01 -0.00 0.11 -0.06 53 7 0.05 -0.07 0.04 0.01 0.02 0.00 -0.14 0.03 -0.06 54 6 -0.07 -0.05 -0.02 0.12 -0.02 0.05 -0.03 -0.04 -0.01 55 6 -0.06 -0.01 -0.04 0.07 -0.01 0.04 0.04 -0.04 0.01 56 6 0.02 0.03 0.03 -0.07 0.01 -0.04 0.03 0.01 0.02 57 6 0.03 0.02 0.09 -0.03 -0.00 -0.05 -0.06 0.04 0.01 58 6 -0.07 0.00 0.07 0.10 -0.03 0.00 -0.02 -0.01 0.05 59 6 -0.11 -0.05 -0.01 0.09 -0.00 0.02 0.03 -0.07 0.04 60 6 -0.05 -0.08 -0.01 -0.07 0.06 -0.05 0.06 -0.08 0.04 61 6 -0.01 -0.07 0.03 -0.09 0.06 -0.07 -0.00 -0.04 0.02 62 6 -0.04 -0.01 0.01 -0.06 0.03 -0.05 0.05 -0.04 0.04 63 6 -0.01 0.03 -0.05 0.06 -0.04 0.05 0.02 -0.01 -0.01 64 6 0.06 -0.02 -0.06 0.03 -0.02 0.05 -0.05 0.01 -0.08 65 6 0.03 -0.07 -0.06 -0.09 0.06 -0.02 0.02 -0.04 -0.03 66 1 0.07 -0.12 -0.10 -0.11 0.08 -0.01 0.01 -0.06 -0.07 67 1 0.11 -0.02 -0.07 0.11 -0.05 0.10 -0.13 0.05 -0.14 68 1 -0.03 0.09 -0.07 0.17 -0.10 0.11 0.04 0.02 -0.01 69 1 -0.07 0.03 0.05 -0.05 0.01 -0.07 0.07 -0.03 0.07 70 1 -0.09 0.00 0.14 0.11 -0.03 -0.02 -0.05 -0.00 0.08 71 1 0.12 0.03 0.15 -0.11 0.02 -0.09 -0.13 0.09 -0.01 72 1 0.08 0.06 0.02 -0.20 0.04 -0.08 0.07 0.02 0.02 73 1 -0.04 -0.00 -0.10 0.03 0.00 0.05 0.10 -0.06 -0.01 74 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.19 -0.12 75 6 0.00 0.02 -0.02 -0.01 0.16 -0.10 -0.00 0.00 0.00 76 6 0.00 0.02 -0.02 -0.00 0.10 -0.07 -0.00 -0.08 0.05 77 6 0.01 -0.01 0.00 0.01 -0.10 0.06 -0.01 -0.04 0.03 78 6 0.00 -0.01 0.01 0.00 -0.06 0.04 -0.01 0.09 -0.06 79 6 0.00 0.01 -0.01 -0.00 0.12 -0.07 -0.00 0.00 -0.00 80 6 0.00 0.02 -0.02 -0.01 0.12 -0.08 0.00 -0.10 0.06 81 6 0.00 -0.01 0.00 -0.01 -0.11 0.07 0.01 -0.11 0.08 82 6 0.00 -0.02 0.01 -0.00 -0.16 0.11 0.01 -0.02 0.02 83 6 -0.00 -0.01 -0.00 0.00 -0.10 0.07 0.01 -0.10 0.06 84 6 -0.01 0.02 -0.01 0.01 0.10 -0.06 0.01 -0.03 0.02 85 6 -0.00 0.00 0.00 0.01 0.05 -0.04 0.01 0.10 -0.06 86 6 -0.00 -0.02 0.01 0.00 -0.12 0.07 0.01 -0.01 0.01 87 1 0.00 -0.02 0.02 -0.00 -0.14 0.07 0.01 0.03 -0.01 88 1 -0.01 0.01 -0.00 0.01 0.17 -0.12 0.00 0.23 -0.14 89 1 -0.01 0.04 -0.03 0.02 0.27 -0.17 0.01 -0.04 0.03 90 1 -0.00 -0.01 -0.00 0.00 -0.06 0.06 0.00 -0.13 0.08 91 1 0.00 0.00 -0.00 -0.00 0.14 -0.07 -0.00 0.03 -0.03 92 1 0.01 -0.04 0.02 0.01 -0.18 0.12 -0.01 0.20 -0.13 93 1 0.01 -0.03 0.01 0.01 -0.27 0.16 -0.01 -0.07 0.05 94 1 0.00 0.01 -0.01 -0.00 0.08 -0.06 -0.00 -0.11 0.07 43 44 45 A A A Frequencies -- 352.2322 369.7589 389.9786 Red. masses -- 7.4849 7.7671 7.5648 Frc consts -- 0.5471 0.6257 0.6778 IR Inten -- 5.9148 1.4990 2.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.00 0.02 -0.08 -0.01 -0.03 -0.18 2 6 0.11 -0.03 0.02 0.00 0.00 -0.03 0.02 -0.02 -0.06 3 6 0.12 -0.04 -0.04 0.05 -0.05 0.02 0.02 -0.01 -0.00 4 6 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 5 6 0.12 0.04 0.05 -0.05 -0.05 0.02 -0.03 -0.03 0.01 6 6 0.11 0.02 -0.03 -0.01 0.00 -0.04 -0.03 -0.03 -0.07 7 7 0.23 0.08 -0.12 0.12 0.04 -0.07 -0.21 -0.08 0.10 8 6 0.03 0.03 -0.02 0.03 0.00 -0.00 -0.05 -0.02 0.03 9 6 -0.06 -0.00 0.03 -0.02 -0.01 0.02 0.03 0.02 -0.01 10 6 -0.03 -0.00 0.04 -0.02 0.00 0.01 0.03 0.02 -0.01 11 6 0.09 0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.01 0.04 12 6 -0.01 0.02 0.03 -0.01 -0.01 -0.00 0.02 0.01 0.00 13 6 -0.09 -0.01 0.05 -0.03 -0.03 0.03 0.06 0.03 -0.03 14 6 -0.09 -0.01 0.03 -0.03 -0.02 0.03 0.04 0.03 -0.03 15 6 0.04 0.03 -0.02 0.02 0.00 -0.01 -0.07 -0.01 0.03 16 6 -0.06 -0.01 0.02 -0.01 -0.02 0.01 0.03 0.03 -0.01 17 6 -0.04 -0.02 0.01 -0.01 -0.02 0.02 0.03 0.00 -0.02 18 6 0.07 0.02 -0.06 0.05 0.01 0.00 -0.07 -0.03 0.01 19 6 -0.03 -0.01 -0.01 0.01 -0.01 0.02 0.02 0.01 -0.03 20 1 -0.03 -0.01 -0.03 0.01 -0.00 0.02 0.04 0.02 -0.06 21 1 0.18 0.05 -0.10 0.10 0.03 -0.02 -0.14 -0.07 0.04 22 1 -0.07 -0.05 0.03 -0.04 -0.02 0.03 0.09 0.01 -0.03 23 1 -0.10 -0.03 0.05 -0.02 -0.02 0.01 0.10 0.05 -0.04 24 1 0.00 0.03 0.04 -0.01 -0.02 -0.01 0.02 0.01 -0.00 25 1 0.19 0.08 -0.07 0.08 0.03 -0.06 -0.14 -0.03 0.08 26 1 -0.07 -0.03 0.06 -0.05 0.00 0.02 0.08 0.03 -0.03 27 1 -0.09 -0.02 0.04 -0.03 -0.01 0.04 0.06 0.04 -0.02 28 6 0.16 0.05 0.05 -0.05 -0.09 0.03 -0.04 -0.03 0.07 29 7 0.02 0.11 -0.07 -0.05 -0.10 0.03 -0.03 -0.07 -0.01 30 7 -0.01 0.00 -0.00 0.00 0.44 -0.18 -0.00 -0.07 0.03 31 6 -0.06 -0.00 -0.01 0.00 0.09 -0.03 -0.00 -0.02 0.01 32 6 -0.05 -0.00 -0.01 -0.00 -0.07 0.03 0.00 0.01 -0.01 33 6 -0.00 0.01 0.04 -0.01 -0.06 0.03 0.00 0.01 -0.01 34 6 -0.01 0.03 0.08 -0.01 0.13 -0.05 0.00 -0.02 0.00 35 6 -0.04 0.04 0.08 -0.00 -0.03 0.02 0.00 0.00 -0.01 36 6 -0.08 0.01 0.01 0.00 -0.13 0.06 0.00 0.02 -0.01 37 6 -0.08 -0.01 -0.01 -0.00 -0.13 0.06 0.00 0.02 -0.01 38 6 -0.06 0.00 0.01 0.00 0.09 -0.03 0.00 -0.02 0.01 39 6 -0.05 -0.00 0.01 0.00 -0.07 0.03 0.00 0.01 -0.01 40 6 -0.00 -0.01 -0.04 0.01 -0.06 0.03 -0.00 0.01 -0.00 41 6 -0.01 -0.03 -0.08 0.01 0.13 -0.04 -0.00 -0.02 0.01 42 6 -0.04 -0.04 -0.08 0.00 -0.03 0.02 0.00 0.01 -0.00 43 1 -0.06 -0.06 -0.12 0.00 -0.04 0.02 0.00 0.01 0.00 44 1 0.01 -0.03 -0.10 0.01 0.30 -0.11 -0.00 -0.05 0.02 45 1 0.05 -0.01 -0.03 0.01 -0.15 0.06 -0.00 0.03 -0.01 46 1 -0.04 0.01 0.05 0.01 -0.14 0.07 -0.00 0.02 -0.01 47 1 -0.06 0.06 0.12 -0.00 -0.04 0.01 0.00 0.01 -0.01 48 1 0.01 0.03 0.10 -0.01 0.30 -0.11 0.00 -0.05 0.01 49 1 0.05 0.00 0.03 -0.01 -0.15 0.06 0.00 0.03 -0.01 50 1 -0.04 -0.01 -0.05 -0.01 -0.14 0.06 0.00 0.02 -0.01 51 6 0.17 -0.05 -0.05 0.04 -0.08 0.03 0.01 -0.02 0.05 52 7 0.01 -0.12 0.07 0.05 -0.09 0.02 0.02 -0.04 -0.01 53 7 0.22 -0.09 0.12 -0.11 0.04 -0.07 0.23 -0.09 0.12 54 6 0.03 -0.02 0.02 -0.03 0.00 -0.01 0.07 -0.01 0.03 55 6 -0.06 0.01 -0.02 0.01 -0.02 0.01 -0.03 0.03 -0.01 56 6 -0.04 0.02 -0.00 0.01 -0.01 0.02 -0.04 0.02 -0.02 57 6 0.07 -0.02 0.06 -0.05 0.01 0.00 0.08 -0.03 0.02 58 6 -0.03 0.01 0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.03 59 6 -0.09 0.01 -0.03 0.03 -0.02 0.03 -0.06 0.04 -0.04 60 6 -0.09 0.01 -0.04 0.03 -0.03 0.02 -0.07 0.04 -0.03 61 6 0.03 -0.03 0.02 -0.03 0.00 -0.00 0.06 -0.02 0.03 62 6 -0.06 0.01 -0.03 0.02 -0.01 0.02 -0.03 0.02 -0.02 63 6 -0.03 0.01 -0.04 0.02 -0.00 0.01 -0.04 0.02 -0.02 64 6 0.08 -0.04 0.01 -0.03 0.02 -0.03 0.07 -0.02 0.05 65 6 -0.01 -0.02 -0.03 0.01 -0.01 -0.00 -0.02 0.02 -0.00 66 1 0.00 -0.03 -0.04 0.01 -0.02 -0.01 -0.02 0.02 -0.00 67 1 0.19 -0.08 0.06 -0.08 0.04 -0.06 0.16 -0.05 0.10 68 1 -0.06 0.04 -0.06 0.05 -0.00 0.02 -0.10 0.04 -0.05 69 1 -0.10 0.02 -0.04 0.03 -0.01 0.04 -0.07 0.03 -0.04 70 1 -0.03 0.01 0.03 -0.00 -0.01 0.02 -0.02 0.02 -0.05 71 1 0.17 -0.06 0.10 -0.09 0.03 -0.02 0.17 -0.07 0.05 72 1 -0.07 0.05 -0.03 0.04 -0.01 0.03 -0.10 0.03 -0.04 73 1 -0.09 0.03 -0.05 0.03 -0.03 0.02 -0.08 0.05 -0.03 74 7 -0.01 0.00 -0.00 -0.00 0.16 -0.12 -0.00 0.29 -0.24 75 6 -0.06 -0.01 -0.00 0.01 0.04 -0.01 0.03 0.08 -0.03 76 6 -0.05 -0.01 -0.01 -0.01 -0.02 0.04 -0.01 -0.03 0.05 77 6 0.00 0.02 0.04 -0.02 -0.03 0.03 -0.04 -0.05 0.06 78 6 -0.01 0.05 0.08 -0.02 0.06 -0.03 -0.03 0.11 -0.04 79 6 -0.05 0.05 0.08 -0.00 -0.01 0.01 0.00 -0.01 0.02 80 6 -0.09 0.01 0.02 0.01 -0.05 0.05 0.02 -0.09 0.09 81 6 -0.09 -0.00 -0.01 -0.00 -0.06 0.05 -0.01 -0.08 0.09 82 6 -0.07 0.01 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.04 83 6 -0.05 0.01 0.01 0.01 -0.03 0.03 0.02 -0.03 0.05 84 6 -0.00 -0.02 -0.04 0.02 -0.03 0.03 0.04 -0.05 0.06 85 6 -0.02 -0.05 -0.08 0.02 0.06 -0.03 0.04 0.11 -0.04 86 6 -0.05 -0.05 -0.07 0.01 -0.00 0.01 0.00 -0.01 0.03 87 1 -0.07 -0.10 -0.11 0.00 -0.00 -0.00 -0.00 -0.02 0.00 88 1 0.00 -0.06 -0.09 0.02 0.14 -0.08 0.05 0.23 -0.13 89 1 0.05 -0.02 -0.03 0.02 -0.06 0.05 0.04 -0.13 0.11 90 1 -0.04 0.02 0.05 0.01 -0.04 0.05 0.03 -0.05 0.10 91 1 -0.06 0.09 0.12 0.00 -0.00 -0.01 0.01 -0.02 -0.02 92 1 0.01 0.06 0.09 -0.02 0.13 -0.08 -0.05 0.23 -0.14 93 1 0.06 0.02 0.03 -0.02 -0.06 0.06 -0.04 -0.13 0.11 94 1 -0.04 -0.02 -0.05 -0.01 -0.03 0.05 -0.02 -0.04 0.10 46 47 48 A A A Frequencies -- 395.5086 407.2171 430.4339 Red. masses -- 8.9503 8.0970 4.0436 Frc consts -- 0.8249 0.7911 0.4414 IR Inten -- 8.3454 42.3060 4.5924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.01 0.00 0.11 0.41 -0.00 0.02 0.02 2 6 -0.06 0.04 0.03 -0.02 0.05 0.26 0.00 0.02 0.01 3 6 -0.11 0.11 -0.02 -0.01 -0.03 -0.05 0.00 -0.01 0.00 4 6 -0.02 0.00 0.00 0.00 -0.05 -0.10 -0.00 -0.01 0.00 5 6 -0.11 -0.10 0.02 0.01 -0.03 -0.05 -0.00 -0.00 0.00 6 6 -0.06 -0.04 -0.03 0.02 0.06 0.26 -0.01 0.02 0.01 7 7 0.25 0.09 -0.15 -0.02 0.01 0.05 -0.00 0.03 -0.01 8 6 0.08 0.02 -0.02 -0.06 0.02 -0.02 -0.03 0.01 -0.05 9 6 -0.02 0.00 0.04 0.00 -0.03 -0.06 0.05 -0.05 -0.13 10 6 -0.04 0.01 0.04 0.01 -0.05 -0.04 -0.08 -0.10 -0.07 11 6 0.07 0.04 -0.03 -0.02 -0.05 -0.01 -0.03 -0.06 -0.07 12 6 -0.01 -0.01 0.02 -0.00 0.01 -0.03 0.02 0.04 -0.10 13 6 -0.06 -0.03 0.05 -0.01 0.02 -0.04 -0.09 0.00 0.00 14 6 -0.07 -0.03 0.05 0.04 -0.00 -0.04 -0.12 0.00 0.07 15 6 0.06 0.02 -0.03 0.04 -0.01 -0.01 -0.07 0.01 0.07 16 6 -0.03 -0.03 0.02 -0.04 -0.01 0.00 0.17 0.05 0.04 17 6 -0.04 -0.03 0.02 0.02 0.05 -0.01 -0.03 -0.02 0.15 18 6 0.09 0.01 -0.02 -0.01 0.04 -0.00 -0.01 -0.00 0.10 19 6 -0.02 -0.02 0.02 -0.05 0.00 0.02 0.12 0.11 -0.01 20 1 -0.03 -0.02 0.02 -0.12 -0.03 0.10 0.35 0.19 -0.13 21 1 0.20 0.05 -0.07 -0.03 0.04 0.01 0.02 -0.05 0.06 22 1 -0.10 -0.05 0.05 0.02 0.06 -0.02 -0.06 -0.02 0.17 23 1 -0.07 -0.04 0.04 -0.15 -0.05 0.05 0.42 0.14 -0.03 24 1 -0.02 -0.02 0.01 0.03 0.04 -0.01 0.13 0.09 -0.13 25 1 0.16 0.08 -0.09 -0.02 -0.07 0.02 0.02 -0.08 -0.02 26 1 -0.11 -0.01 0.07 0.04 -0.05 -0.06 -0.14 -0.12 -0.04 27 1 -0.06 0.00 0.07 0.02 -0.05 -0.11 0.12 -0.05 -0.19 28 6 -0.21 -0.12 0.03 0.03 -0.08 -0.18 0.02 -0.02 -0.00 29 7 -0.09 -0.21 0.07 -0.01 0.03 0.08 -0.01 -0.00 0.01 30 7 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.00 -0.00 0.00 31 6 0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 32 6 0.02 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.02 0.00 33 6 0.01 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.01 34 6 0.01 -0.01 -0.03 -0.03 0.01 0.01 0.00 0.00 -0.01 35 6 0.01 -0.01 -0.03 0.00 0.00 0.01 -0.00 -0.02 0.00 36 6 0.02 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.02 -0.01 37 6 0.02 0.00 0.01 -0.02 0.00 0.02 -0.00 0.02 -0.01 38 6 0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.01 -0.00 39 6 0.02 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 0.01 40 6 0.01 0.01 0.02 0.03 0.00 0.01 0.00 0.01 0.00 41 6 0.01 0.01 0.03 0.03 0.01 0.01 0.00 0.00 0.00 42 6 0.01 0.01 0.03 -0.00 0.00 0.01 -0.00 -0.01 0.01 43 1 0.01 0.02 0.04 -0.01 -0.00 -0.02 -0.00 -0.05 0.02 44 1 0.01 0.01 0.03 0.03 0.02 -0.00 0.00 -0.00 0.00 45 1 -0.01 0.01 0.02 0.03 -0.01 0.02 0.00 0.02 -0.00 46 1 0.02 0.00 0.00 0.02 0.02 0.05 0.00 -0.04 0.02 47 1 0.01 -0.02 -0.04 0.01 -0.00 -0.02 -0.00 -0.05 0.01 48 1 0.01 -0.01 -0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 49 1 -0.01 -0.01 -0.02 -0.03 -0.01 0.02 0.00 0.02 -0.01 50 1 0.02 -0.01 -0.00 -0.02 0.02 0.05 0.00 -0.05 0.01 51 6 -0.22 0.14 -0.04 -0.02 -0.08 -0.18 -0.01 -0.02 -0.01 52 7 -0.10 0.22 -0.07 0.01 0.02 0.08 0.01 -0.00 0.01 53 7 0.22 -0.08 0.14 0.03 -0.00 0.06 0.01 0.01 0.00 54 6 0.05 -0.02 0.03 -0.04 -0.02 -0.01 0.03 0.01 0.04 55 6 -0.03 0.02 -0.02 0.04 -0.01 0.00 -0.09 0.02 0.04 56 6 -0.03 0.03 -0.02 -0.03 0.05 -0.02 -0.00 -0.01 0.09 57 6 0.08 -0.01 0.02 0.01 0.03 -0.01 -0.00 -0.00 0.06 58 6 -0.01 0.01 -0.02 0.05 -0.01 0.02 -0.06 0.06 0.00 59 6 -0.07 0.03 -0.05 -0.05 -0.00 -0.04 0.05 0.01 0.03 60 6 -0.05 0.03 -0.05 -0.00 0.02 -0.05 0.05 0.00 -0.00 61 6 0.07 -0.01 0.02 0.05 0.01 -0.01 0.03 0.00 -0.03 62 6 -0.02 -0.00 -0.03 0.00 -0.03 -0.04 -0.03 -0.03 -0.08 63 6 -0.04 -0.00 -0.03 -0.03 -0.04 -0.04 0.04 -0.06 -0.06 64 6 0.06 -0.04 0.03 0.02 -0.05 -0.01 0.02 -0.04 -0.05 65 6 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 -0.06 66 1 -0.02 0.02 -0.00 -0.00 0.03 0.00 -0.07 0.06 -0.08 67 1 0.14 -0.07 0.08 0.03 -0.07 0.03 -0.00 -0.06 -0.01 68 1 -0.10 0.01 -0.07 -0.06 -0.04 -0.06 0.07 -0.07 -0.04 69 1 -0.05 0.00 -0.06 -0.00 -0.05 -0.08 -0.07 -0.03 -0.13 70 1 -0.02 0.01 -0.01 0.13 -0.05 0.11 -0.16 0.10 -0.05 71 1 0.18 -0.05 0.06 0.04 0.03 0.01 -0.01 -0.04 0.04 72 1 -0.09 0.05 -0.05 -0.03 0.06 -0.03 0.02 -0.01 0.10 73 1 -0.04 0.03 -0.04 0.17 -0.06 0.03 -0.20 0.06 0.01 74 7 -0.03 -0.03 0.02 -0.00 0.20 -0.04 0.00 -0.01 0.01 75 6 0.03 -0.01 0.00 -0.07 0.05 -0.06 -0.00 -0.02 0.01 76 6 0.06 -0.03 -0.01 0.02 -0.09 -0.04 0.00 0.02 -0.01 77 6 0.02 -0.03 -0.07 0.07 -0.04 -0.05 0.00 -0.01 0.01 78 6 0.02 -0.06 -0.09 0.06 0.03 -0.07 0.00 -0.01 0.00 79 6 0.02 -0.06 -0.07 -0.02 -0.06 0.01 0.00 0.02 -0.01 80 6 0.05 -0.01 -0.02 -0.05 -0.04 -0.03 -0.00 -0.02 0.01 81 6 0.05 0.02 0.01 0.04 -0.05 -0.02 0.00 -0.02 0.00 82 6 0.03 -0.01 0.01 0.06 0.05 -0.04 0.00 -0.01 0.00 83 6 0.06 0.04 0.00 -0.01 -0.05 -0.01 -0.00 0.01 -0.02 84 6 0.02 0.04 0.06 -0.05 -0.01 0.00 -0.01 -0.01 0.00 85 6 0.03 0.03 0.10 -0.05 0.05 -0.03 -0.01 -0.01 -0.00 86 6 0.02 0.06 0.06 0.00 -0.03 0.03 0.00 0.01 -0.01 87 1 0.04 0.10 0.08 0.03 -0.03 0.10 0.00 0.04 -0.02 88 1 0.03 0.01 0.11 -0.07 0.11 -0.04 -0.01 -0.00 0.00 89 1 -0.02 0.04 0.05 -0.07 -0.05 0.02 -0.01 -0.02 0.01 90 1 0.05 0.05 -0.02 -0.03 -0.14 -0.02 -0.00 0.03 -0.03 91 1 0.03 -0.09 -0.09 -0.04 -0.10 0.11 0.00 0.06 -0.04 92 1 0.02 -0.05 -0.09 0.09 0.10 -0.07 0.00 -0.01 0.00 93 1 -0.03 -0.01 -0.07 0.08 -0.07 -0.03 0.00 -0.02 0.01 94 1 0.05 -0.03 -0.00 0.04 -0.22 -0.04 0.00 0.05 -0.03 49 50 51 A A A Frequencies -- 431.8054 432.1458 435.8676 Red. masses -- 4.0053 3.0414 6.0310 Frc consts -- 0.4400 0.3346 0.6751 IR Inten -- 19.5364 11.7770 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.02 2 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 3 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 4 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 5 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 6 6 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.01 0.01 7 7 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 8 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 9 6 0.04 -0.02 -0.07 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 10 6 -0.05 -0.05 -0.03 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 11 6 -0.01 -0.02 -0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.01 12 6 0.02 0.03 -0.05 -0.01 0.00 -0.00 -0.02 -0.00 0.00 13 6 -0.06 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 14 6 -0.09 -0.00 0.04 -0.01 0.00 0.00 0.02 0.01 -0.01 15 6 -0.05 0.01 0.04 -0.01 0.00 0.01 0.02 0.01 -0.01 16 6 0.10 0.03 0.02 0.01 0.00 0.01 -0.02 -0.01 0.02 17 6 -0.03 -0.02 0.08 0.00 -0.00 0.01 0.02 0.00 0.01 18 6 -0.00 -0.01 0.05 0.00 -0.00 0.01 0.02 0.01 0.01 19 6 0.07 0.06 -0.02 0.01 0.01 0.00 -0.02 -0.00 0.02 20 1 0.23 0.11 -0.10 0.02 0.01 -0.00 -0.07 -0.02 0.04 21 1 0.02 -0.03 0.02 0.00 -0.00 0.01 0.02 0.00 0.00 22 1 -0.05 -0.03 0.09 0.00 0.00 0.01 0.02 0.01 0.01 23 1 0.26 0.09 -0.03 0.02 0.01 0.00 -0.07 -0.03 0.04 24 1 0.09 0.05 -0.08 -0.01 -0.00 -0.00 -0.05 -0.01 0.02 25 1 0.02 -0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 26 1 -0.10 -0.07 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 27 1 0.08 -0.01 -0.10 -0.01 -0.01 -0.01 -0.05 -0.03 0.01 28 6 0.02 0.02 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 29 7 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 30 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.05 0.00 -0.00 31 6 -0.01 -0.00 -0.01 -0.00 -0.06 0.02 -0.05 0.00 -0.10 32 6 0.01 -0.00 -0.02 0.00 0.15 -0.06 0.07 -0.10 -0.17 33 6 0.01 -0.02 -0.02 0.00 -0.11 0.04 0.08 -0.07 -0.22 34 6 0.01 -0.01 -0.02 0.00 -0.04 0.01 0.05 -0.04 -0.16 35 6 -0.01 0.00 -0.02 -0.00 0.14 -0.05 -0.09 -0.07 -0.09 36 6 -0.01 -0.01 -0.00 -0.00 -0.14 0.05 -0.07 0.01 -0.05 37 6 -0.01 -0.01 0.01 -0.00 -0.15 0.06 -0.08 -0.00 0.05 38 6 -0.00 0.00 0.01 -0.00 -0.06 0.02 -0.06 0.00 0.10 39 6 0.01 0.02 0.02 0.00 0.15 -0.06 0.07 0.09 0.18 40 6 0.01 0.00 0.03 -0.00 -0.10 0.04 0.07 0.08 0.22 41 6 0.01 0.01 0.02 -0.00 -0.04 0.02 0.05 0.04 0.16 42 6 -0.01 0.01 0.01 -0.00 0.14 -0.05 -0.09 0.06 0.09 43 1 -0.01 0.03 0.00 0.00 0.41 -0.16 -0.10 0.10 0.04 44 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.14 0.02 0.07 45 1 0.01 -0.00 0.03 -0.00 -0.17 0.07 0.07 0.09 0.21 46 1 0.01 0.03 0.02 0.00 0.40 -0.15 0.09 0.17 0.22 47 1 -0.01 0.01 -0.02 0.00 0.40 -0.16 -0.10 -0.13 -0.04 48 1 0.02 -0.00 -0.01 0.00 -0.01 0.00 0.14 -0.02 -0.07 49 1 0.01 -0.02 -0.02 0.00 -0.17 0.06 0.07 -0.08 -0.21 50 1 0.01 0.01 -0.04 0.01 0.39 -0.15 0.09 -0.19 -0.21 51 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 52 7 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 7 0.00 -0.03 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 54 6 -0.05 -0.02 -0.06 0.01 0.00 0.01 0.02 -0.01 0.01 55 6 0.16 -0.05 -0.05 -0.01 0.00 0.01 -0.01 0.01 -0.03 56 6 -0.02 0.02 -0.15 -0.00 -0.00 0.02 0.02 -0.00 -0.02 57 6 0.01 0.01 -0.10 -0.00 -0.00 0.01 0.02 -0.00 -0.01 58 6 0.10 -0.10 0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.02 59 6 -0.11 -0.01 -0.06 0.01 0.00 0.01 0.02 -0.01 0.00 60 6 -0.10 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 61 6 -0.04 -0.01 0.04 0.00 0.00 -0.01 0.00 -0.00 0.01 62 6 0.06 0.04 0.13 0.00 -0.01 -0.01 -0.02 0.02 0.00 63 6 -0.08 0.10 0.07 0.00 -0.01 -0.01 0.00 0.01 0.02 64 6 -0.03 0.05 0.07 0.00 -0.01 -0.01 0.00 0.00 0.02 65 6 0.03 -0.05 0.10 0.00 0.00 -0.01 -0.02 0.00 0.00 66 1 0.15 -0.11 0.15 0.00 0.00 -0.01 -0.04 0.01 -0.01 67 1 0.02 0.08 0.02 -0.00 -0.01 -0.00 0.01 0.00 0.01 68 1 -0.14 0.12 0.05 0.01 -0.01 -0.01 0.00 0.00 0.02 69 1 0.15 0.02 0.21 0.00 -0.01 -0.01 -0.04 0.02 -0.01 70 1 0.30 -0.18 0.11 -0.02 0.02 -0.01 -0.07 0.02 -0.04 71 1 0.03 0.06 -0.05 -0.00 -0.01 0.01 0.02 0.00 -0.01 72 1 -0.06 0.04 -0.17 -0.00 -0.00 0.02 0.01 -0.00 -0.02 73 1 0.36 -0.12 -0.01 -0.03 0.01 0.01 -0.06 0.03 -0.05 74 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 75 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.03 0.00 0.05 76 6 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.07 77 6 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.03 0.05 0.11 78 6 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.03 0.07 79 6 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.05 0.05 0.03 80 6 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.04 -0.01 0.03 81 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.02 82 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.05 83 6 0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.04 -0.06 -0.08 84 6 0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.04 -0.07 -0.10 85 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.07 86 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.05 -0.03 -0.04 87 1 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.05 -0.05 -0.02 88 1 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.07 -0.01 -0.03 89 1 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.05 -0.08 -0.09 90 1 0.01 -0.01 0.05 -0.00 0.00 -0.00 -0.05 -0.10 -0.10 91 1 -0.01 -0.07 0.03 0.00 0.01 -0.00 0.05 0.10 -0.02 92 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.06 0.01 0.03 93 1 0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.03 0.05 0.11 94 1 0.01 -0.07 0.01 -0.00 0.01 -0.00 -0.04 0.15 0.07 52 53 54 A A A Frequencies -- 438.0534 439.2792 441.6275 Red. masses -- 5.7021 4.3359 4.3057 Frc consts -- 0.6447 0.4930 0.4948 IR Inten -- 8.4617 14.9111 6.6958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 -0.06 0.00 -0.00 0.03 2 6 0.01 -0.01 -0.00 0.01 0.01 -0.03 -0.00 0.00 0.02 3 6 0.02 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 4 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 6 6 0.01 0.00 -0.02 -0.00 0.00 -0.04 0.01 -0.02 0.02 7 7 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.03 0.01 8 6 0.01 -0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.11 9 6 -0.01 0.00 0.02 -0.03 -0.01 0.02 0.17 0.13 0.02 10 6 0.01 0.01 0.01 0.02 0.01 -0.02 -0.05 0.07 0.16 11 6 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.05 0.11 12 6 -0.01 -0.01 0.01 -0.03 -0.01 0.01 0.18 0.01 0.00 13 6 0.02 -0.00 -0.00 0.03 0.01 -0.01 -0.11 -0.09 0.11 14 6 0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.06 -0.08 0.02 15 6 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.05 -0.05 16 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.17 17 6 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.13 -0.03 -0.12 18 6 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.05 -0.00 -0.10 19 6 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.07 -0.05 -0.08 20 1 -0.00 -0.01 -0.00 -0.03 -0.01 0.01 0.18 -0.02 -0.10 21 1 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.05 0.08 -0.06 22 1 0.01 0.00 -0.02 0.04 0.01 -0.00 -0.20 -0.05 -0.10 23 1 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.09 0.05 -0.21 24 1 -0.04 -0.02 0.02 -0.08 -0.03 0.03 0.44 0.09 -0.15 25 1 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.04 0.09 0.03 26 1 0.02 0.02 0.01 0.03 0.01 -0.02 -0.08 0.06 0.18 27 1 -0.03 -0.00 0.04 -0.07 -0.03 0.04 0.41 0.25 -0.06 28 6 0.06 0.04 0.01 0.01 0.00 0.03 -0.00 0.00 -0.01 29 7 0.03 0.06 -0.03 -0.00 -0.00 -0.01 0.01 0.00 0.00 30 7 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 31 6 -0.03 0.00 -0.04 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 32 6 0.03 -0.04 -0.08 0.01 -0.03 -0.03 0.01 -0.00 -0.03 33 6 0.03 -0.03 -0.09 0.02 -0.01 -0.05 0.01 -0.01 -0.02 34 6 0.02 -0.02 -0.06 0.01 -0.01 -0.03 0.00 -0.01 -0.01 35 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 36 6 -0.04 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 37 6 -0.04 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.00 0.01 38 6 -0.03 -0.00 0.04 -0.01 0.00 0.02 -0.01 0.01 0.01 39 6 0.03 0.04 0.08 0.01 0.01 0.04 0.01 0.01 0.02 40 6 0.03 0.03 0.09 0.01 0.02 0.04 0.01 0.01 0.03 41 6 0.02 0.02 0.06 0.01 0.01 0.03 0.01 0.01 0.02 42 6 -0.04 0.03 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 43 1 -0.05 0.06 0.01 -0.02 0.00 0.01 -0.02 0.01 0.00 44 1 0.06 0.00 0.02 0.03 -0.00 0.01 0.02 0.00 0.00 45 1 0.03 0.04 0.09 0.01 0.03 0.04 0.01 0.00 0.03 46 1 0.03 0.09 0.09 0.01 0.02 0.05 0.01 0.02 0.03 47 1 -0.05 -0.05 -0.01 -0.02 -0.04 0.00 -0.01 0.01 -0.01 48 1 0.06 -0.00 -0.02 0.03 -0.01 -0.01 0.02 0.00 -0.01 49 1 0.04 -0.04 -0.09 0.02 -0.00 -0.05 0.01 -0.02 -0.02 50 1 0.04 -0.08 -0.10 0.02 -0.05 -0.04 0.01 0.00 -0.04 51 6 0.07 -0.04 0.01 0.01 -0.01 0.03 0.00 0.01 -0.02 52 7 0.03 -0.06 0.02 0.01 -0.02 -0.00 -0.01 0.01 0.01 53 7 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.01 54 6 -0.01 0.00 -0.01 -0.01 0.06 0.04 -0.01 0.01 0.01 55 6 -0.04 0.02 -0.03 0.02 -0.03 0.15 -0.00 -0.00 0.03 56 6 0.04 -0.01 0.00 -0.12 0.02 0.12 -0.02 0.00 0.03 57 6 0.01 -0.00 -0.01 -0.06 0.01 0.09 -0.01 0.01 0.02 58 6 -0.03 0.01 -0.02 0.07 0.05 0.08 0.01 0.01 0.01 59 6 0.04 -0.02 0.02 -0.06 0.08 -0.02 -0.00 0.01 -0.00 60 6 0.07 -0.03 0.04 -0.08 0.07 -0.08 0.00 0.02 -0.01 61 6 0.04 -0.02 0.03 -0.03 0.03 -0.09 -0.00 0.01 -0.02 62 6 -0.07 0.04 -0.03 0.13 -0.12 -0.04 0.02 -0.02 -0.02 63 6 0.04 -0.01 0.04 -0.03 -0.06 -0.15 0.00 -0.02 -0.03 64 6 0.02 0.00 0.02 -0.01 -0.04 -0.10 -0.00 -0.01 -0.02 65 6 -0.07 0.02 -0.03 0.14 -0.00 -0.01 0.02 0.01 -0.01 66 1 -0.21 0.08 -0.10 0.34 -0.07 0.10 0.05 0.00 0.01 67 1 0.00 0.01 0.01 -0.03 -0.08 -0.03 -0.02 -0.02 -0.01 68 1 0.06 -0.02 0.04 -0.06 -0.05 -0.17 0.00 -0.02 -0.03 69 1 -0.20 0.08 -0.09 0.32 -0.20 0.02 0.05 -0.04 -0.02 70 1 -0.09 0.03 -0.05 0.19 0.01 0.11 0.03 0.01 0.02 71 1 -0.00 0.01 -0.01 -0.05 -0.07 0.06 -0.02 -0.01 0.00 72 1 0.08 -0.03 0.02 -0.17 0.04 0.09 -0.02 0.00 0.03 73 1 -0.07 0.03 -0.05 0.09 -0.07 0.23 0.01 -0.01 0.04 74 7 -0.03 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.00 75 6 -0.06 -0.02 -0.09 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 76 6 0.05 -0.11 -0.15 0.00 -0.08 0.02 -0.00 0.01 -0.01 77 6 0.06 -0.11 -0.18 0.00 0.03 -0.06 0.00 -0.00 0.00 78 6 0.03 -0.06 -0.12 -0.00 -0.00 -0.02 0.00 0.00 0.00 79 6 -0.10 -0.06 -0.06 -0.02 -0.06 0.03 -0.00 0.01 -0.00 80 6 -0.08 -0.01 -0.03 -0.01 0.07 -0.04 -0.00 -0.01 0.00 81 6 -0.08 -0.01 0.06 -0.02 0.08 -0.03 0.00 -0.01 0.00 82 6 -0.06 0.02 0.10 -0.02 0.03 0.01 0.01 -0.00 -0.00 83 6 0.06 0.13 0.14 0.01 -0.05 0.08 -0.00 0.00 -0.01 84 6 0.08 0.10 0.19 0.02 0.07 0.00 -0.01 -0.01 -0.00 85 6 0.05 0.06 0.12 0.02 0.03 0.01 -0.01 -0.00 -0.01 86 6 -0.09 0.08 0.05 -0.02 -0.05 0.05 0.00 0.00 -0.00 87 1 -0.10 0.14 -0.02 -0.02 -0.17 0.11 0.00 0.01 -0.01 88 1 0.13 0.01 0.04 0.03 -0.00 0.01 -0.01 0.01 -0.01 89 1 0.08 0.10 0.19 0.03 0.11 -0.02 -0.01 -0.02 0.00 90 1 0.08 0.24 0.15 0.02 -0.14 0.15 -0.00 0.00 -0.01 91 1 -0.10 -0.08 -0.01 -0.02 -0.17 0.09 -0.00 0.02 -0.00 92 1 0.12 -0.02 -0.05 0.01 -0.01 -0.00 0.00 0.00 0.00 93 1 0.07 -0.13 -0.17 0.00 0.07 -0.08 0.01 -0.01 0.01 94 1 0.06 -0.19 -0.18 0.01 -0.17 0.06 -0.00 0.02 -0.02 55 56 57 A A A Frequencies -- 444.1691 446.8872 454.0054 Red. masses -- 3.2704 2.9743 5.5184 Frc consts -- 0.3801 0.3500 0.6702 IR Inten -- 5.9292 3.3026 0.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.00 2 6 0.00 0.01 0.01 -0.00 0.00 0.01 0.04 -0.02 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 0.02 -0.00 4 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.05 0.02 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.01 -0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 7 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.06 0.02 -0.05 8 6 0.01 0.00 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 11 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 13 6 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 14 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.02 0.00 0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 -0.01 16 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 17 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 18 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.04 0.00 0.01 19 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.02 20 1 -0.02 -0.01 0.02 0.02 0.01 -0.01 -0.03 -0.00 0.01 21 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 0.00 -0.01 22 1 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.03 23 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.03 24 1 -0.06 -0.02 0.03 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 25 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.01 -0.02 26 1 0.02 0.00 -0.01 -0.00 0.00 0.01 -0.04 -0.01 0.01 27 1 -0.06 -0.02 0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 28 6 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.26 0.08 -0.04 29 7 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.09 0.04 30 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.10 0.06 31 6 0.00 -0.00 -0.00 0.01 0.18 -0.06 -0.01 -0.05 0.02 32 6 0.00 -0.00 -0.00 -0.01 -0.10 0.07 0.00 0.00 -0.01 33 6 -0.00 -0.00 -0.00 -0.01 0.04 0.02 0.01 0.02 -0.01 34 6 -0.00 -0.00 -0.00 -0.01 0.08 -0.01 0.01 -0.04 0.01 35 6 -0.00 -0.00 -0.00 0.01 -0.11 0.06 -0.00 0.02 -0.01 36 6 -0.00 0.00 0.00 0.01 0.12 -0.04 -0.01 0.02 -0.02 37 6 -0.00 0.01 -0.00 0.01 -0.11 0.04 0.01 0.03 -0.02 38 6 -0.00 0.01 -0.00 0.01 -0.18 0.06 0.01 -0.04 0.02 39 6 0.00 -0.00 0.01 -0.01 0.10 -0.07 -0.00 -0.00 -0.00 40 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.01 0.02 -0.01 41 6 0.00 0.00 0.00 -0.01 -0.08 0.01 -0.01 -0.03 0.01 42 6 -0.00 -0.00 0.00 0.01 0.11 -0.06 0.00 0.01 -0.01 43 1 -0.00 -0.02 0.01 0.02 0.42 -0.17 0.00 0.02 -0.00 44 1 0.00 0.00 -0.00 -0.02 -0.05 0.01 -0.01 -0.07 0.02 45 1 0.00 0.00 0.00 -0.01 0.04 -0.05 -0.01 0.06 -0.03 46 1 0.00 -0.01 0.01 -0.01 0.40 -0.19 -0.00 0.01 -0.02 47 1 -0.00 0.00 -0.00 0.01 -0.42 0.17 -0.00 0.04 -0.01 48 1 0.00 -0.00 -0.00 -0.02 0.05 -0.01 0.01 -0.07 0.02 49 1 0.00 0.00 -0.00 -0.01 -0.04 0.05 0.01 0.06 -0.03 50 1 0.00 0.00 -0.00 -0.02 -0.40 0.19 0.01 0.03 -0.03 51 6 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.27 0.10 -0.05 52 7 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.04 -0.08 0.03 53 7 0.01 0.00 0.01 -0.00 0.00 0.00 -0.06 0.03 -0.05 54 6 0.02 -0.00 0.02 -0.01 0.00 -0.00 -0.16 0.08 -0.07 55 6 0.03 -0.01 0.04 0.01 -0.00 0.00 0.08 -0.05 0.08 56 6 -0.04 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.01 0.04 57 6 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.11 0.03 0.00 58 6 0.02 0.00 0.02 0.01 -0.00 0.00 0.10 -0.02 0.07 59 6 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.07 0.05 -0.02 60 6 -0.07 0.03 -0.05 0.00 0.00 -0.00 0.09 -0.02 0.04 61 6 -0.05 0.02 -0.04 0.00 -0.00 0.00 0.10 -0.03 0.03 62 6 0.09 -0.05 0.03 0.00 -0.00 -0.00 -0.07 0.01 -0.06 63 6 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.04 -0.03 -0.02 64 6 -0.03 -0.00 -0.03 0.00 -0.00 -0.00 0.04 -0.02 -0.00 65 6 0.08 -0.03 0.03 0.00 0.00 -0.00 -0.05 0.04 -0.05 66 1 0.24 -0.08 0.12 -0.00 0.00 -0.00 -0.24 0.11 -0.15 67 1 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 68 1 -0.04 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 69 1 0.24 -0.11 0.09 -0.00 -0.00 -0.00 -0.23 0.07 -0.15 70 1 0.05 -0.01 0.03 0.02 -0.01 0.01 0.36 -0.11 0.18 71 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.12 0.01 -0.02 72 1 -0.08 0.03 -0.01 -0.00 0.00 0.00 0.05 -0.03 0.08 73 1 0.03 -0.01 0.04 0.02 -0.01 0.01 0.31 -0.14 0.19 74 7 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.05 -0.05 75 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.01 0.03 -0.01 76 6 0.01 0.13 -0.10 -0.00 0.00 0.00 -0.01 0.03 0.00 77 6 0.01 -0.09 0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.03 78 6 0.01 -0.04 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 79 6 -0.01 0.11 -0.07 0.00 0.00 -0.00 0.01 0.02 0.00 80 6 -0.01 -0.12 0.07 0.00 -0.00 0.00 0.01 -0.03 0.03 81 6 -0.01 -0.12 0.08 0.00 -0.00 0.00 0.00 -0.04 0.03 82 6 -0.00 -0.04 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.01 83 6 0.00 0.15 -0.08 -0.00 0.00 -0.01 -0.00 0.02 -0.03 84 6 0.00 -0.07 0.06 -0.00 -0.00 -0.00 0.00 -0.03 0.01 85 6 -0.00 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.01 86 6 -0.01 0.12 -0.06 0.00 0.00 -0.00 0.01 0.02 -0.01 87 1 -0.01 0.33 -0.20 0.00 0.01 -0.01 0.00 0.06 -0.05 88 1 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.02 89 1 -0.00 -0.13 0.10 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 90 1 0.01 0.31 -0.18 -0.00 0.01 -0.01 -0.00 0.06 -0.04 91 1 -0.02 0.32 -0.20 0.00 0.00 -0.00 0.01 0.03 -0.02 92 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.02 0.03 -0.01 93 1 0.01 -0.15 0.07 -0.00 -0.00 0.00 -0.01 -0.05 0.05 94 1 0.01 0.29 -0.20 -0.00 0.01 -0.00 -0.01 0.06 0.00 58 59 60 A A A Frequencies -- 454.8183 456.1590 460.8447 Red. masses -- 3.6740 3.9320 3.1694 Frc consts -- 0.4478 0.4821 0.3966 IR Inten -- 3.1704 13.3900 6.5235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.06 -0.00 -0.00 0.00 2 6 0.02 -0.02 -0.02 0.02 -0.01 0.04 0.00 -0.00 -0.01 3 6 0.03 0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.00 4 6 0.00 0.02 0.01 -0.00 0.03 0.03 0.00 0.00 0.00 5 6 -0.03 0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 6 6 -0.02 -0.01 0.01 -0.02 -0.01 0.03 0.00 0.00 0.01 7 7 0.03 0.02 -0.02 0.04 0.00 -0.02 0.01 0.00 0.00 8 6 -0.12 -0.03 0.03 0.14 0.04 -0.05 0.02 0.01 -0.01 9 6 0.08 0.00 -0.08 -0.07 0.00 0.07 -0.01 -0.00 0.01 10 6 -0.04 -0.04 -0.03 0.02 0.03 0.03 0.01 0.01 0.00 11 6 -0.05 -0.03 -0.00 0.07 0.04 -0.01 0.01 0.00 -0.00 12 6 0.06 0.05 -0.06 -0.06 -0.04 0.06 -0.01 -0.01 0.01 13 6 -0.10 -0.01 0.04 0.08 0.01 -0.03 0.02 0.00 -0.01 14 6 0.06 0.04 -0.02 -0.08 -0.05 0.04 -0.02 -0.01 0.00 15 6 0.13 0.06 -0.05 -0.11 -0.05 0.03 -0.02 -0.01 0.01 16 6 -0.05 -0.04 0.08 0.06 0.03 -0.07 0.01 0.01 -0.01 17 6 0.03 -0.00 0.05 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 18 6 0.08 0.02 0.01 -0.06 -0.01 -0.01 -0.01 -0.00 -0.01 19 6 -0.08 -0.00 0.06 0.07 0.01 -0.05 0.01 0.00 -0.01 20 1 -0.29 -0.07 0.14 0.28 0.08 -0.14 0.05 0.01 -0.03 21 1 0.09 -0.01 -0.00 -0.03 0.02 -0.01 -0.01 0.00 -0.00 22 1 -0.04 -0.03 0.08 -0.01 0.01 -0.06 0.01 0.00 -0.01 23 1 -0.25 -0.10 0.16 0.25 0.10 -0.14 0.05 0.02 -0.03 24 1 0.27 0.12 -0.17 -0.27 -0.12 0.16 -0.05 -0.02 0.03 25 1 -0.01 -0.04 0.01 0.05 0.05 -0.03 -0.00 0.00 -0.00 26 1 -0.00 -0.03 -0.05 -0.05 0.01 0.07 -0.00 0.00 0.01 27 1 0.25 0.05 -0.19 -0.24 -0.05 0.18 -0.04 -0.01 0.03 28 6 -0.11 0.04 -0.02 -0.13 0.03 -0.08 -0.00 -0.01 -0.01 29 7 0.02 -0.03 0.02 0.02 -0.03 0.04 -0.00 -0.00 0.01 30 7 0.00 -0.04 0.03 -0.00 -0.05 0.03 -0.00 -0.00 0.00 31 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 32 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 33 6 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 34 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 36 6 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 37 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 38 6 0.00 -0.03 0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 39 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 41 6 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.04 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 44 1 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.00 -0.00 -0.00 45 1 -0.00 0.03 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 46 1 -0.00 0.03 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 47 1 -0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 48 1 0.00 -0.03 0.01 0.01 -0.03 0.01 0.00 -0.00 0.00 49 1 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.00 -0.01 50 1 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 51 6 0.12 0.04 -0.01 0.13 0.03 -0.09 0.00 0.01 0.01 52 7 -0.01 -0.04 0.01 -0.02 -0.03 0.04 -0.00 -0.00 -0.00 53 7 -0.03 0.00 -0.02 -0.04 0.01 -0.02 0.01 -0.00 -0.00 54 6 0.09 -0.03 0.03 0.08 -0.04 0.03 0.01 -0.00 0.00 55 6 -0.06 0.03 -0.04 -0.06 0.03 -0.05 -0.02 0.00 -0.00 56 6 0.03 -0.01 -0.01 0.04 -0.01 -0.01 -0.00 -0.00 0.01 57 6 0.04 -0.02 0.01 0.04 -0.01 -0.00 0.01 -0.00 0.01 58 6 -0.06 0.02 -0.04 -0.07 0.01 -0.04 -0.01 0.01 -0.00 59 6 0.07 -0.03 0.04 0.08 -0.04 0.03 0.01 -0.00 0.01 60 6 -0.06 0.01 -0.02 -0.05 0.01 -0.02 -0.00 0.00 -0.00 61 6 -0.11 0.03 -0.05 -0.11 0.04 -0.05 -0.01 0.00 -0.01 62 6 0.05 -0.01 0.05 0.04 -0.00 0.04 0.01 -0.00 0.00 63 6 -0.01 0.02 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 64 6 -0.05 0.03 -0.01 -0.05 0.02 -0.01 -0.01 0.00 -0.01 65 6 0.05 -0.03 0.04 0.04 -0.03 0.04 0.01 -0.00 0.01 66 1 0.22 -0.10 0.12 0.19 -0.08 0.12 0.03 -0.01 0.02 67 1 -0.04 0.04 -0.02 -0.04 0.03 -0.02 -0.02 0.00 -0.01 68 1 0.05 0.00 0.05 0.05 -0.01 0.05 0.01 -0.01 0.00 69 1 0.20 -0.05 0.14 0.18 -0.05 0.11 0.03 -0.01 0.02 70 1 -0.24 0.08 -0.12 -0.25 0.08 -0.11 -0.04 0.02 -0.02 71 1 0.02 -0.00 -0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 72 1 -0.00 0.00 -0.02 0.02 0.00 -0.03 0.00 0.00 0.01 73 1 -0.22 0.09 -0.11 -0.22 0.09 -0.12 -0.03 0.01 -0.00 74 7 -0.00 0.02 -0.02 -0.00 0.04 -0.02 0.01 0.00 -0.00 75 6 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.16 -0.09 76 6 0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.02 -0.11 0.09 77 6 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.04 0.02 78 6 0.00 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.09 -0.03 79 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.01 -0.10 0.08 80 6 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.11 -0.06 81 6 -0.01 0.00 0.01 0.00 0.02 -0.01 0.01 -0.11 0.06 82 6 -0.01 0.01 0.00 0.01 0.05 -0.03 0.01 -0.16 0.08 83 6 0.01 0.01 0.02 0.00 -0.04 0.03 -0.01 0.09 -0.09 84 6 0.01 0.01 0.02 -0.00 0.00 0.00 -0.02 -0.03 -0.02 85 6 0.01 0.01 0.01 -0.00 0.04 -0.02 -0.01 -0.08 0.03 86 6 -0.01 0.00 0.01 0.00 -0.04 0.03 0.01 0.09 -0.07 87 1 -0.01 -0.01 0.01 0.00 -0.11 0.08 0.02 0.37 -0.24 88 1 0.02 0.02 -0.00 -0.00 0.05 -0.02 -0.03 -0.06 0.04 89 1 0.01 0.01 0.02 -0.00 -0.02 0.02 -0.02 0.04 -0.07 90 1 0.01 0.01 0.03 0.00 -0.12 0.07 -0.02 0.32 -0.24 91 1 -0.01 -0.06 0.03 -0.01 0.00 0.00 0.02 -0.39 0.26 92 1 0.01 0.03 -0.02 0.01 0.03 -0.02 -0.02 0.07 -0.03 93 1 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.04 0.06 94 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.35 0.23 61 62 63 A A A Frequencies -- 497.2186 498.9791 511.7911 Red. masses -- 9.7452 11.4518 8.5067 Frc consts -- 1.4195 1.6799 1.3128 IR Inten -- 9.2985 19.4441 13.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.10 0.03 0.01 0.04 -0.00 -0.01 0.00 2 6 0.01 -0.01 -0.07 0.04 -0.01 -0.06 -0.02 0.05 0.34 3 6 0.00 0.06 0.10 0.06 0.11 -0.07 -0.02 0.04 0.12 4 6 0.01 0.08 0.43 0.04 -0.03 -0.15 -0.02 -0.00 -0.02 5 6 0.03 -0.01 0.11 0.05 -0.13 -0.00 -0.01 -0.04 -0.12 6 6 0.01 -0.01 -0.05 0.04 0.02 0.09 -0.01 -0.07 -0.33 7 7 -0.04 -0.03 0.01 -0.01 -0.01 0.06 -0.06 -0.04 -0.07 8 6 -0.04 -0.03 0.02 -0.03 0.02 -0.00 0.02 -0.11 0.06 9 6 -0.01 -0.00 0.00 -0.02 -0.01 -0.02 0.03 -0.00 0.07 10 6 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.05 -0.01 11 6 -0.02 0.00 0.01 -0.00 -0.02 0.01 -0.05 0.02 -0.01 12 6 0.01 0.01 -0.00 -0.01 0.02 -0.00 0.03 -0.06 -0.02 13 6 0.00 -0.00 0.01 -0.01 0.03 -0.03 0.06 -0.06 0.05 14 6 0.03 0.04 -0.01 0.00 -0.02 -0.02 0.00 0.10 0.01 15 6 -0.01 0.02 0.01 -0.01 -0.03 0.03 -0.05 0.11 0.00 16 6 -0.01 0.00 0.03 -0.00 0.01 -0.01 -0.01 0.04 0.08 17 6 0.03 -0.00 0.01 -0.00 0.03 -0.02 0.05 -0.04 0.03 18 6 -0.01 -0.02 0.01 -0.04 0.01 -0.02 0.01 -0.05 0.01 19 6 -0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.04 0.04 -0.03 20 1 -0.05 -0.00 -0.01 0.05 0.01 -0.00 -0.10 0.03 -0.13 21 1 -0.04 -0.04 0.02 -0.06 0.01 -0.01 0.01 -0.11 -0.02 22 1 0.06 0.00 -0.00 0.03 0.03 -0.02 0.11 -0.07 0.04 23 1 -0.02 -0.00 0.04 0.00 0.02 -0.03 0.04 0.06 0.13 24 1 0.05 0.01 -0.04 0.00 0.04 0.03 0.03 -0.11 -0.12 25 1 -0.03 0.00 0.01 -0.00 -0.03 0.03 -0.09 0.03 -0.05 26 1 0.05 0.02 -0.04 0.04 -0.02 -0.02 0.03 0.11 -0.03 27 1 0.04 0.02 -0.01 -0.03 -0.03 -0.05 0.09 0.07 0.13 28 6 0.17 -0.26 -0.35 0.32 -0.41 0.13 0.09 0.00 0.31 29 7 -0.06 0.04 0.14 -0.22 -0.12 0.03 -0.05 -0.04 -0.10 30 7 0.00 0.07 0.10 0.02 -0.02 -0.04 -0.01 0.00 -0.01 31 6 -0.13 0.01 -0.02 0.04 -0.01 -0.01 0.01 -0.01 0.01 32 6 -0.02 -0.02 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.01 33 6 0.07 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 34 6 0.06 0.01 -0.00 -0.03 0.00 0.01 -0.00 -0.00 -0.00 35 6 -0.06 0.01 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 36 6 -0.10 -0.03 -0.05 0.01 0.00 0.02 0.01 -0.02 0.01 37 6 0.09 -0.03 -0.04 -0.05 0.01 0.01 0.00 0.02 -0.00 38 6 0.12 0.01 -0.01 -0.05 0.01 0.02 -0.00 0.01 -0.01 39 6 0.01 -0.02 -0.06 -0.02 0.02 0.04 0.00 -0.01 -0.00 40 6 -0.07 -0.02 -0.01 0.02 0.01 0.02 0.00 0.00 -0.00 41 6 -0.06 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 42 6 0.05 0.00 0.01 -0.04 -0.01 -0.02 0.00 -0.00 0.00 43 1 0.08 0.03 0.12 -0.05 -0.03 -0.06 0.00 -0.03 0.01 44 1 -0.10 0.03 0.02 0.04 -0.02 -0.03 0.00 -0.01 0.01 45 1 -0.10 -0.04 -0.01 0.05 0.01 0.03 -0.00 -0.01 -0.00 46 1 -0.02 -0.07 -0.16 -0.00 0.03 0.09 0.00 -0.03 0.01 47 1 -0.10 0.05 0.12 0.01 -0.01 -0.02 0.01 0.03 -0.03 48 1 0.10 0.03 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.01 49 1 0.11 -0.04 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 50 1 0.02 -0.07 -0.18 -0.02 0.02 0.03 0.00 0.04 0.01 51 6 0.04 0.00 -0.38 0.35 0.48 0.13 0.09 0.01 -0.29 52 7 -0.07 0.10 0.11 -0.21 0.08 -0.12 -0.05 0.05 0.09 53 7 0.03 -0.01 -0.03 -0.03 0.02 -0.05 -0.07 0.04 0.07 54 6 0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.07 -0.10 0.00 55 6 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.07 56 6 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.05 0.04 -0.02 57 6 -0.01 -0.02 0.02 -0.03 -0.00 0.01 0.01 0.05 -0.01 58 6 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.05 0.02 59 6 -0.03 0.03 -0.00 0.02 -0.01 0.02 0.00 -0.10 -0.01 60 6 -0.01 -0.01 0.02 -0.01 -0.02 0.01 0.07 0.06 -0.05 61 6 0.01 -0.03 0.02 -0.05 -0.00 -0.01 0.02 0.11 -0.05 62 6 -0.00 0.00 0.01 -0.02 0.01 0.02 0.02 0.00 -0.07 63 6 0.00 0.02 -0.00 0.01 0.01 0.02 0.00 -0.06 0.00 64 6 0.01 0.02 0.01 -0.02 0.02 -0.01 -0.04 -0.03 0.00 65 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.03 0.06 0.01 66 1 -0.03 -0.01 -0.03 0.04 -0.05 0.00 0.03 0.11 0.11 67 1 0.01 0.02 -0.00 -0.01 0.03 -0.03 -0.09 -0.05 0.04 68 1 -0.02 0.03 -0.02 0.06 0.01 0.04 0.03 -0.12 0.02 69 1 -0.04 0.03 0.02 0.01 0.01 0.06 0.08 -0.07 -0.14 70 1 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.09 -0.04 0.12 71 1 0.00 -0.03 0.02 -0.06 0.01 -0.01 0.00 0.10 0.01 72 1 -0.03 -0.01 -0.00 0.05 -0.02 0.01 0.11 0.05 -0.01 73 1 0.02 -0.02 0.05 -0.02 -0.01 -0.00 0.05 -0.03 -0.13 74 7 0.00 -0.03 -0.02 0.01 0.01 0.01 -0.00 0.00 0.00 75 6 0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.02 -0.00 76 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.00 -0.00 0.01 77 6 -0.02 0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 78 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 79 6 0.01 0.00 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.01 80 6 0.02 0.01 0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.01 81 6 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 82 6 -0.03 -0.01 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 83 6 -0.00 0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.02 84 6 0.02 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.01 85 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 86 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 87 1 -0.03 -0.00 -0.04 -0.01 -0.02 0.01 0.01 0.03 -0.01 88 1 0.03 -0.02 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 89 1 0.03 0.03 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 90 1 0.01 0.04 0.04 -0.01 -0.01 0.02 0.00 0.01 -0.02 91 1 0.01 -0.01 -0.03 -0.03 0.03 0.01 0.01 -0.03 0.02 92 1 -0.02 -0.02 0.01 0.02 0.01 0.02 -0.01 0.00 -0.00 93 1 -0.02 0.02 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 94 1 -0.00 0.02 0.02 -0.00 -0.02 -0.04 0.00 -0.01 0.01 64 65 66 A A A Frequencies -- 532.8951 534.9933 536.0350 Red. masses -- 5.2238 5.4880 5.6210 Frc consts -- 0.8740 0.9255 0.9516 IR Inten -- 0.2092 24.0964 6.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.05 2 6 -0.00 0.00 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.02 3 6 -0.00 0.00 0.02 -0.00 -0.01 -0.03 -0.00 0.01 0.02 4 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 0.01 0.05 5 6 0.00 0.00 0.01 -0.00 -0.01 -0.04 -0.00 0.00 0.01 6 6 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 7 7 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 8 6 -0.05 0.05 -0.07 -0.04 0.04 -0.06 -0.05 0.03 -0.06 9 6 -0.06 0.03 -0.09 -0.05 0.03 -0.07 -0.06 0.03 -0.08 10 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 11 6 0.02 0.06 0.07 0.01 0.05 0.06 0.01 0.06 0.07 12 6 -0.00 0.09 0.06 -0.00 0.08 0.05 0.00 0.09 0.06 13 6 -0.03 0.07 -0.01 -0.02 0.06 -0.01 -0.02 0.06 -0.00 14 6 0.03 -0.07 0.02 0.02 -0.05 0.02 0.03 -0.05 0.03 15 6 0.01 -0.09 -0.03 0.01 -0.07 -0.03 -0.00 -0.08 -0.04 16 6 0.01 -0.09 -0.06 0.01 -0.07 -0.05 0.00 -0.09 -0.06 17 6 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 18 6 0.03 0.00 0.08 0.03 0.00 0.07 0.04 -0.01 0.09 19 6 0.06 -0.04 0.09 0.05 -0.03 0.07 0.06 -0.03 0.09 20 1 0.09 -0.03 0.13 0.08 -0.02 0.11 0.08 -0.03 0.12 21 1 0.02 0.06 0.11 0.03 0.05 0.10 0.03 0.04 0.12 22 1 -0.05 0.08 -0.06 -0.05 0.06 -0.05 -0.04 0.07 -0.06 23 1 -0.01 -0.09 -0.10 -0.00 -0.08 -0.08 -0.00 -0.09 -0.08 24 1 0.00 0.13 0.10 -0.00 0.10 0.09 0.01 0.11 0.09 25 1 0.04 0.03 0.12 0.03 0.03 0.10 0.03 0.04 0.12 26 1 0.03 -0.10 -0.01 0.02 -0.08 -0.01 0.04 -0.09 -0.02 27 1 -0.07 0.00 -0.12 -0.06 0.00 -0.09 -0.06 0.02 -0.10 28 6 0.01 -0.01 -0.02 -0.00 0.01 0.06 0.01 -0.01 -0.02 29 7 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.01 30 7 -0.00 0.00 0.01 -0.00 -0.03 -0.06 -0.00 0.02 0.04 31 6 0.04 0.01 0.03 -0.11 -0.04 -0.10 0.05 0.02 0.06 32 6 0.04 0.02 0.04 -0.12 -0.05 -0.13 0.07 0.03 0.07 33 6 -0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.02 34 6 0.01 -0.02 -0.04 -0.07 0.05 0.14 0.04 -0.03 -0.08 35 6 0.04 -0.02 -0.04 -0.12 0.05 0.14 0.06 -0.03 -0.08 36 6 0.04 -0.00 -0.00 -0.12 0.01 0.02 0.06 -0.01 -0.02 37 6 -0.04 -0.00 -0.00 0.12 0.01 0.02 -0.06 -0.01 -0.02 38 6 -0.04 0.01 0.03 0.12 -0.04 -0.10 -0.05 0.02 0.05 39 6 -0.04 0.02 0.04 0.12 -0.05 -0.13 -0.07 0.03 0.07 40 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.00 0.01 41 6 -0.01 -0.02 -0.04 0.06 0.05 0.14 -0.04 -0.03 -0.08 42 6 -0.04 -0.02 -0.04 0.12 0.05 0.14 -0.06 -0.03 -0.08 43 1 -0.05 -0.03 -0.07 0.14 0.08 0.21 -0.07 -0.04 -0.11 44 1 0.01 -0.03 -0.06 -0.01 0.08 0.21 -0.00 -0.04 -0.12 45 1 0.06 0.01 0.02 -0.16 -0.02 -0.07 0.09 0.01 0.04 46 1 -0.03 0.03 0.07 0.11 -0.07 -0.19 -0.06 0.03 0.09 47 1 0.05 -0.03 -0.07 -0.15 0.08 0.21 0.07 -0.04 -0.11 48 1 -0.01 -0.03 -0.07 0.01 0.08 0.21 0.00 -0.04 -0.12 49 1 -0.06 0.01 0.02 0.16 -0.02 -0.07 -0.09 0.01 0.04 50 1 0.03 0.03 0.07 -0.10 -0.07 -0.19 0.06 0.04 0.09 51 6 0.00 -0.01 -0.04 0.01 0.01 0.04 -0.00 -0.01 -0.04 52 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 53 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 54 6 -0.02 -0.07 -0.03 -0.01 -0.06 -0.02 -0.00 -0.06 -0.03 55 6 -0.00 -0.06 -0.05 -0.01 -0.05 -0.05 -0.00 -0.06 -0.04 56 6 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 57 6 -0.02 0.00 0.06 -0.02 0.00 0.05 -0.03 -0.01 0.06 58 6 -0.05 -0.03 0.06 -0.04 -0.03 0.06 -0.04 -0.03 0.06 59 6 -0.03 -0.06 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.02 60 6 0.03 0.06 -0.01 0.02 0.05 -0.01 0.01 0.05 0.00 61 6 0.04 0.05 -0.05 0.03 0.04 -0.04 0.04 0.03 -0.04 62 6 0.05 0.02 -0.07 0.04 0.02 -0.06 0.04 0.02 -0.06 63 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 64 6 -0.02 0.04 0.05 -0.01 0.04 0.05 -0.00 0.04 0.05 65 6 0.01 0.07 0.05 0.00 0.06 0.04 -0.00 0.07 0.04 66 1 0.00 0.10 0.09 0.00 0.09 0.08 -0.01 0.09 0.06 67 1 -0.04 0.02 0.09 -0.03 0.02 0.08 -0.02 0.02 0.09 68 1 -0.02 -0.09 -0.01 -0.02 -0.07 -0.01 -0.03 -0.06 -0.02 69 1 0.07 -0.00 -0.10 0.05 0.00 -0.08 0.04 0.01 -0.08 70 1 -0.07 -0.03 0.11 -0.07 -0.03 0.09 -0.06 -0.02 0.09 71 1 -0.02 0.05 0.08 -0.02 0.04 0.07 -0.02 0.03 0.09 72 1 0.05 0.06 -0.04 0.04 0.05 -0.04 0.03 0.05 -0.04 73 1 0.02 -0.07 -0.08 0.01 -0.06 -0.07 0.01 -0.06 -0.06 74 7 -0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 75 6 0.12 0.04 0.06 -0.02 -0.01 -0.01 -0.09 -0.05 -0.06 76 6 0.10 0.06 0.10 -0.02 -0.01 -0.02 -0.10 -0.06 -0.09 77 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 78 6 0.04 -0.06 -0.10 -0.01 0.01 0.02 -0.05 0.06 0.11 79 6 0.11 -0.07 -0.10 -0.02 0.01 0.02 -0.10 0.07 0.10 80 6 0.11 -0.00 -0.01 -0.02 0.00 0.00 -0.10 0.02 0.02 81 6 -0.11 -0.01 0.00 0.02 0.00 0.00 0.10 0.02 0.01 82 6 -0.11 0.04 0.07 0.02 -0.01 -0.01 0.09 -0.05 -0.07 83 6 -0.09 0.07 0.10 0.02 -0.01 -0.02 0.09 -0.07 -0.10 84 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 85 6 -0.04 -0.06 -0.10 0.01 0.01 0.02 0.06 0.06 0.11 86 6 -0.11 -0.06 -0.10 0.02 0.01 0.02 0.11 0.07 0.10 87 1 -0.14 -0.09 -0.17 0.03 0.02 0.03 0.13 0.10 0.15 88 1 0.02 -0.10 -0.15 -0.00 0.02 0.03 0.00 0.09 0.17 89 1 0.15 0.03 0.04 -0.03 -0.01 -0.01 -0.13 -0.01 -0.06 90 1 -0.07 0.11 0.16 0.01 -0.02 -0.03 0.08 -0.08 -0.14 91 1 0.13 -0.12 -0.17 -0.03 0.02 0.03 -0.12 0.11 0.15 92 1 -0.03 -0.09 -0.16 0.01 0.02 0.03 0.01 0.08 0.17 93 1 -0.14 0.04 0.05 0.03 -0.01 -0.01 0.13 -0.01 -0.07 94 1 0.08 0.11 0.16 -0.01 -0.02 -0.03 -0.09 -0.08 -0.14 67 68 69 A A A Frequencies -- 537.2498 570.1574 570.3634 Red. masses -- 5.9712 4.0941 4.1671 Frc consts -- 1.0155 0.7842 0.7987 IR Inten -- 4.5888 3.4769 18.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.07 -0.04 2 6 0.01 -0.02 -0.09 0.02 0.01 0.01 -0.01 0.06 0.01 3 6 0.01 -0.01 -0.05 0.02 0.01 0.01 0.01 0.00 0.01 4 6 0.01 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.03 5 6 0.01 0.01 0.05 -0.02 0.01 0.01 -0.01 0.00 0.01 6 6 0.01 0.02 0.09 -0.02 0.01 0.01 0.01 0.06 0.01 7 7 0.03 0.03 0.06 -0.05 -0.01 0.03 0.07 0.06 -0.03 8 6 0.06 -0.03 0.08 0.05 0.02 -0.02 -0.07 -0.01 0.06 9 6 0.07 -0.04 0.10 0.03 0.01 -0.01 -0.02 -0.02 0.04 10 6 0.00 -0.01 0.03 -0.04 -0.01 0.02 0.06 0.01 -0.01 11 6 -0.00 -0.09 -0.09 0.04 0.01 -0.03 -0.06 -0.05 0.02 12 6 -0.01 -0.11 -0.08 -0.03 -0.01 0.01 0.03 -0.00 -0.04 13 6 0.01 -0.08 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 14 6 -0.04 0.06 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 15 6 0.01 0.09 0.05 0.05 0.01 -0.02 -0.07 -0.04 0.03 16 6 -0.01 0.11 0.07 0.02 0.00 -0.01 -0.04 -0.02 0.00 17 6 -0.01 0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 18 6 -0.05 0.02 -0.12 0.04 0.01 -0.02 -0.07 -0.02 0.03 19 6 -0.07 0.03 -0.11 -0.02 -0.01 0.01 0.04 0.00 -0.01 20 1 -0.10 0.03 -0.14 -0.06 -0.02 0.04 0.11 0.03 -0.03 21 1 -0.04 -0.05 -0.16 0.06 0.03 -0.03 -0.11 -0.02 0.06 22 1 0.04 -0.09 0.08 -0.12 -0.04 0.05 0.17 0.08 -0.09 23 1 -0.01 0.11 0.10 -0.02 -0.01 0.00 0.02 -0.00 -0.04 24 1 -0.01 -0.13 -0.10 -0.06 -0.02 0.03 0.10 0.02 -0.06 25 1 -0.03 -0.06 -0.15 0.07 0.02 -0.04 -0.11 -0.06 0.03 26 1 -0.05 0.10 0.03 -0.12 -0.03 0.07 0.17 0.08 -0.08 27 1 0.07 -0.03 0.12 -0.01 -0.01 0.01 0.04 -0.00 0.00 28 6 -0.02 -0.01 -0.08 0.05 -0.04 -0.01 -0.04 -0.01 -0.01 29 7 0.01 0.01 0.03 -0.01 0.01 0.00 -0.01 -0.03 0.01 30 7 0.00 0.00 0.00 0.00 0.18 -0.08 0.00 0.07 -0.05 31 6 0.00 0.00 -0.00 0.00 -0.16 0.06 0.01 -0.07 0.02 32 6 0.00 -0.00 0.00 -0.00 -0.08 0.03 -0.00 -0.04 0.01 33 6 0.00 0.00 -0.00 -0.00 0.12 -0.05 -0.01 0.05 -0.02 34 6 0.00 0.00 -0.00 -0.01 -0.14 0.06 -0.01 -0.05 0.03 35 6 0.00 -0.00 -0.00 -0.00 0.08 -0.03 0.00 0.04 -0.00 36 6 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 0.02 0.00 37 6 -0.00 -0.01 0.00 -0.00 0.04 -0.01 -0.01 0.02 0.00 38 6 -0.00 -0.00 0.00 -0.01 -0.16 0.06 -0.01 -0.07 0.02 39 6 -0.00 0.00 0.00 -0.00 -0.08 0.03 0.00 -0.04 0.01 40 6 -0.00 -0.00 0.00 0.00 0.12 -0.05 0.01 0.05 -0.02 41 6 -0.00 -0.00 -0.01 0.00 -0.14 0.06 0.01 -0.05 0.03 42 6 -0.00 -0.00 -0.01 0.00 0.08 -0.03 -0.00 0.04 -0.01 43 1 -0.01 0.01 -0.01 -0.00 0.21 -0.08 -0.01 0.08 -0.04 44 1 -0.00 0.00 -0.01 0.00 -0.22 0.09 0.01 -0.09 0.05 45 1 0.01 0.00 0.00 0.00 0.39 -0.15 0.00 0.16 -0.07 46 1 -0.00 0.01 0.00 0.00 0.06 -0.02 0.01 0.03 0.00 47 1 0.00 -0.01 0.00 0.00 0.21 -0.08 0.01 0.08 -0.04 48 1 0.00 -0.00 -0.00 -0.01 -0.23 0.09 -0.01 -0.09 0.05 49 1 -0.00 -0.00 0.00 0.00 0.40 -0.15 0.00 0.16 -0.07 50 1 0.00 -0.01 0.00 -0.00 0.06 -0.02 -0.01 0.03 0.00 51 6 -0.02 0.01 0.08 -0.06 -0.04 -0.01 0.04 -0.01 -0.01 52 7 0.01 -0.01 -0.03 0.01 0.01 0.00 0.01 -0.03 0.01 53 7 0.04 -0.03 -0.07 0.06 -0.01 0.03 -0.06 0.06 -0.03 54 6 0.00 -0.13 -0.07 -0.05 0.02 -0.03 0.07 -0.04 0.03 55 6 -0.01 -0.15 -0.10 -0.02 0.00 -0.02 0.04 -0.02 0.00 56 6 -0.00 -0.02 -0.03 0.04 -0.01 0.01 -0.05 0.03 -0.04 57 6 -0.07 -0.02 0.15 -0.04 0.02 -0.02 0.07 -0.02 0.03 58 6 -0.10 -0.06 0.15 0.02 -0.01 0.02 -0.05 0.00 -0.01 59 6 -0.06 -0.09 0.05 0.01 -0.01 0.00 -0.02 -0.01 -0.01 60 6 0.02 0.11 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 61 6 0.08 0.05 -0.10 -0.05 0.02 -0.02 0.06 -0.01 0.05 62 6 0.10 0.06 -0.13 -0.03 0.01 -0.01 0.02 -0.02 0.04 63 6 0.01 0.01 -0.03 0.04 -0.01 0.02 -0.05 0.01 -0.01 64 6 -0.01 0.11 0.13 -0.04 0.01 -0.03 0.05 -0.04 0.01 65 6 -0.01 0.15 0.11 0.03 -0.01 0.01 -0.03 -0.00 -0.03 66 1 -0.02 0.19 0.15 0.06 -0.03 0.03 -0.09 0.02 -0.05 67 1 -0.05 0.07 0.21 -0.07 0.02 -0.04 0.08 -0.05 0.02 68 1 -0.07 -0.15 -0.05 0.12 -0.04 0.07 -0.15 0.08 -0.06 69 1 0.11 0.04 -0.17 0.01 -0.01 0.01 -0.04 -0.00 -0.00 70 1 -0.14 -0.05 0.20 0.06 -0.03 0.04 -0.11 0.03 -0.03 71 1 -0.06 0.06 0.21 -0.07 0.03 -0.02 0.12 -0.03 0.07 72 1 0.07 0.12 -0.10 0.12 -0.04 0.05 -0.16 0.08 -0.09 73 1 -0.00 -0.14 -0.14 0.02 -0.01 0.00 -0.01 -0.01 -0.03 74 7 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.11 -0.08 75 6 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 -0.11 0.07 76 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.05 0.04 77 6 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.08 -0.05 78 6 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.09 0.06 79 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.06 -0.04 80 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 81 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.01 82 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.01 -0.11 0.07 83 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.05 0.04 84 6 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.09 -0.05 85 6 0.00 0.01 -0.00 0.01 0.03 -0.01 0.00 -0.10 0.06 86 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.04 87 1 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.00 0.15 -0.10 88 1 0.00 0.01 -0.00 0.01 0.04 -0.02 0.01 -0.16 0.10 89 1 0.00 -0.01 0.01 0.00 -0.06 0.03 0.00 0.27 -0.17 90 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.04 -0.01 91 1 -0.00 0.02 -0.01 0.01 -0.03 0.02 0.00 0.15 -0.10 92 1 0.00 -0.01 0.01 -0.01 0.04 -0.01 -0.00 -0.16 0.10 93 1 0.00 0.01 -0.01 0.00 -0.05 0.03 -0.00 0.27 -0.16 94 1 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.05 -0.01 70 71 72 A A A Frequencies -- 572.4191 575.8364 585.7578 Red. masses -- 4.2762 4.4992 3.5502 Frc consts -- 0.8255 0.8790 0.7177 IR Inten -- 10.9372 0.9421 1.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.00 0.02 0.08 -0.00 -0.00 -0.00 2 6 0.05 0.01 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.00 3 6 0.04 0.02 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 4 6 0.07 -0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 5 6 0.03 -0.02 0.03 -0.00 -0.01 -0.03 -0.00 0.00 0.01 6 6 0.04 -0.02 0.01 0.00 -0.00 -0.06 -0.00 -0.00 0.00 7 7 0.14 0.03 -0.07 0.08 0.03 -0.09 0.01 0.00 -0.01 8 6 -0.11 -0.04 0.05 -0.07 -0.05 0.03 0.02 0.00 -0.01 9 6 -0.06 -0.02 0.02 -0.04 -0.01 0.02 0.05 0.01 -0.03 10 6 0.08 0.03 -0.05 0.05 0.04 -0.04 -0.07 -0.02 0.03 11 6 -0.10 -0.03 0.05 -0.07 0.00 0.05 0.06 0.03 -0.03 12 6 0.06 0.03 -0.03 0.05 0.01 -0.01 -0.04 -0.01 0.02 13 6 0.02 0.01 -0.01 0.03 -0.00 0.01 -0.06 -0.02 0.04 14 6 0.02 0.01 -0.01 0.01 0.02 0.01 0.06 0.03 -0.03 15 6 -0.10 -0.03 0.06 -0.09 -0.01 0.01 -0.03 -0.01 0.01 16 6 -0.06 -0.01 0.04 -0.04 -0.02 0.01 -0.05 -0.02 0.03 17 6 0.08 0.03 -0.03 0.06 0.00 -0.03 0.08 0.03 -0.03 18 6 -0.10 -0.03 0.03 -0.05 -0.04 0.05 -0.07 -0.03 0.04 19 6 0.05 0.02 -0.04 0.04 0.02 -0.00 0.05 0.02 -0.02 20 1 0.14 0.05 -0.08 0.09 0.04 -0.06 0.03 0.01 -0.02 21 1 -0.16 -0.06 0.06 -0.08 -0.05 0.07 -0.19 -0.07 0.09 22 1 0.28 0.09 -0.11 0.19 0.06 -0.10 0.18 0.06 -0.08 23 1 0.04 0.03 -0.00 0.05 0.01 0.01 -0.07 -0.03 0.04 24 1 0.15 0.06 -0.07 0.11 0.02 -0.07 -0.02 -0.01 0.01 25 1 -0.16 -0.05 0.09 -0.12 -0.01 0.07 0.17 0.06 -0.09 26 1 0.27 0.08 -0.15 0.19 0.07 -0.11 -0.15 -0.05 0.08 27 1 0.03 0.01 -0.02 0.03 0.03 0.02 0.07 0.03 -0.03 28 6 -0.08 0.01 -0.02 0.00 0.01 0.04 0.00 0.00 -0.01 29 7 0.00 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 30 7 0.04 -0.00 0.00 0.00 0.07 0.01 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.02 -0.02 -0.04 0.03 0.00 -0.00 0.00 32 6 -0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 33 6 -0.00 -0.01 -0.01 0.01 0.03 -0.01 -0.00 0.00 0.00 34 6 -0.01 0.01 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 35 6 -0.01 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.00 -0.00 36 6 -0.01 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 37 6 -0.01 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 38 6 0.00 0.01 0.02 0.02 -0.04 0.03 -0.00 -0.00 -0.00 39 6 -0.01 0.01 0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.00 40 6 -0.00 0.00 0.01 -0.01 0.04 -0.01 0.00 0.00 -0.00 41 6 -0.01 -0.00 -0.02 -0.02 -0.04 -0.00 0.00 -0.00 0.00 42 6 -0.01 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 43 1 -0.01 -0.01 -0.02 0.01 0.06 -0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.03 -0.02 -0.07 0.01 0.00 -0.01 0.00 45 1 0.02 -0.00 0.02 0.00 0.11 -0.03 -0.00 0.01 -0.00 46 1 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.00 47 1 -0.02 -0.00 0.02 -0.01 0.06 -0.01 0.00 0.00 -0.00 48 1 0.00 0.01 0.03 0.02 -0.06 0.01 -0.00 0.00 -0.00 49 1 0.02 -0.01 -0.02 0.00 0.11 -0.03 -0.00 0.00 0.00 50 1 -0.01 -0.01 -0.02 0.01 0.01 -0.03 0.00 0.00 0.00 51 6 -0.08 -0.01 0.02 -0.01 0.01 0.04 0.00 0.00 0.00 52 7 0.00 0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 53 7 0.14 -0.04 0.07 -0.08 0.03 -0.09 0.00 -0.00 0.01 54 6 -0.11 0.04 -0.06 0.08 -0.01 0.01 -0.04 0.01 -0.01 55 6 -0.06 0.01 -0.04 0.04 -0.03 0.01 -0.07 0.03 -0.03 56 6 0.09 -0.04 0.03 -0.06 0.00 -0.03 0.11 -0.04 0.05 57 6 -0.10 0.04 -0.04 0.04 -0.04 0.05 -0.10 0.04 -0.05 58 6 0.05 -0.02 0.04 -0.04 0.02 -0.00 0.07 -0.03 0.03 59 6 0.02 -0.01 0.01 -0.01 0.02 0.01 0.09 -0.04 0.04 60 6 0.02 -0.01 0.01 -0.03 -0.00 0.01 -0.08 0.03 -0.05 61 6 -0.11 0.04 -0.05 0.07 -0.05 0.03 0.03 -0.01 0.01 62 6 -0.06 0.02 -0.03 0.04 -0.01 0.03 0.07 -0.02 0.04 63 6 0.09 -0.03 0.05 -0.05 0.04 -0.04 -0.10 0.04 -0.05 64 6 -0.10 0.03 -0.06 0.07 -0.00 0.04 0.09 -0.04 0.05 65 6 0.06 -0.03 0.03 -0.05 0.01 -0.01 -0.07 0.02 -0.03 66 1 0.16 -0.06 0.08 -0.11 0.02 -0.07 -0.04 0.01 -0.01 67 1 -0.16 0.06 -0.09 0.12 -0.02 0.07 0.24 -0.09 0.13 68 1 0.28 -0.10 0.16 -0.19 0.08 -0.11 -0.22 0.08 -0.11 69 1 0.03 -0.01 0.02 -0.02 0.03 0.02 0.11 -0.04 0.05 70 1 0.15 -0.06 0.09 -0.09 0.04 -0.06 0.04 -0.02 0.03 71 1 -0.16 0.07 -0.06 0.07 -0.05 0.07 -0.26 0.10 -0.13 72 1 0.29 -0.10 0.12 -0.17 0.07 -0.09 0.24 -0.10 0.11 73 1 0.05 -0.03 0.01 -0.05 0.01 0.01 -0.10 0.04 -0.05 74 7 0.01 0.00 0.00 0.00 -0.09 0.15 -0.00 0.00 -0.00 75 6 -0.00 -0.01 -0.00 -0.04 0.11 -0.04 0.00 0.02 -0.01 76 6 -0.00 -0.01 -0.01 0.01 0.06 -0.03 0.00 0.06 -0.04 77 6 -0.00 0.00 -0.01 0.03 -0.07 0.06 -0.00 -0.08 0.05 78 6 -0.00 -0.01 0.01 0.04 0.07 -0.08 0.00 0.08 -0.05 79 6 -0.01 0.01 0.00 -0.01 -0.06 0.01 0.00 -0.05 0.03 80 6 -0.01 0.00 -0.00 -0.03 -0.04 -0.02 0.00 -0.07 0.04 81 6 -0.01 -0.00 0.00 0.03 -0.04 -0.02 -0.00 0.07 -0.04 82 6 0.00 0.01 0.00 0.04 0.11 -0.04 -0.00 -0.03 0.02 83 6 -0.01 0.01 0.01 -0.01 0.06 -0.03 0.00 -0.06 0.04 84 6 -0.00 -0.01 0.01 -0.03 -0.08 0.06 0.00 0.08 -0.05 85 6 -0.00 0.01 -0.01 -0.04 0.07 -0.08 0.00 -0.08 0.05 86 6 -0.01 -0.01 -0.00 0.01 -0.07 0.01 -0.00 0.06 -0.04 87 1 -0.01 -0.02 0.00 0.03 -0.13 0.11 -0.00 0.04 -0.02 88 1 -0.00 0.02 -0.02 -0.04 0.13 -0.12 0.00 -0.20 0.13 89 1 0.01 -0.01 0.02 -0.00 -0.25 0.18 -0.00 0.19 -0.12 90 1 -0.01 0.01 0.00 -0.03 -0.06 -0.02 0.00 -0.08 0.05 91 1 -0.01 0.02 -0.00 -0.02 -0.12 0.11 0.00 -0.03 0.02 92 1 0.00 -0.01 0.02 0.04 0.13 -0.11 0.00 0.20 -0.12 93 1 0.01 0.01 -0.02 0.00 -0.25 0.17 -0.00 -0.18 0.11 94 1 -0.00 -0.01 -0.01 0.02 -0.06 -0.02 0.00 0.08 -0.04 73 74 75 A A A Frequencies -- 586.4168 586.9324 588.0799 Red. masses -- 3.5460 3.5191 3.6193 Frc consts -- 0.7185 0.7143 0.7375 IR Inten -- 0.9733 0.0956 0.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.01 -0.02 -0.00 0.00 0.00 0.01 0.01 -0.01 9 6 0.09 0.03 -0.05 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.13 -0.04 0.06 0.01 0.00 -0.00 -0.04 -0.01 0.02 11 6 0.12 0.05 -0.07 -0.00 -0.00 0.00 0.04 0.01 -0.02 12 6 -0.09 -0.02 0.05 0.00 0.00 -0.00 -0.03 -0.01 0.01 13 6 -0.10 -0.04 0.06 0.00 0.00 -0.00 -0.03 -0.01 0.02 14 6 0.11 0.04 -0.05 -0.00 -0.00 0.00 0.03 0.01 -0.01 15 6 -0.04 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.01 16 6 -0.09 -0.03 0.04 0.00 0.00 -0.00 -0.03 -0.01 0.01 17 6 0.13 0.04 -0.06 -0.01 -0.00 0.00 0.04 0.01 -0.02 18 6 -0.12 -0.05 0.06 0.00 0.00 -0.00 -0.03 -0.01 0.02 19 6 0.09 0.03 -0.04 -0.00 -0.00 0.00 0.03 0.01 -0.01 20 1 0.05 0.01 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 1 -0.32 -0.12 0.15 0.01 0.01 -0.01 -0.09 -0.03 0.04 22 1 0.29 0.10 -0.13 -0.01 -0.00 0.01 0.08 0.03 -0.04 23 1 -0.13 -0.05 0.06 0.00 0.00 -0.00 -0.04 -0.01 0.01 24 1 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.00 0.01 25 1 0.31 0.11 -0.16 -0.01 -0.01 0.01 0.09 0.03 -0.05 26 1 -0.29 -0.10 0.14 0.01 0.00 -0.01 -0.08 -0.03 0.04 27 1 0.13 0.04 -0.06 -0.00 -0.00 0.00 0.04 0.01 -0.02 28 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 29 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.05 -0.02 0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.11 -0.04 0.00 0.00 0.00 33 6 -0.00 -0.01 0.00 -0.00 -0.16 0.06 -0.00 -0.00 0.00 34 6 -0.00 0.01 -0.00 0.00 0.16 -0.06 -0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 -0.00 -0.11 0.04 0.00 -0.00 0.00 36 6 0.00 -0.00 0.00 -0.00 -0.14 0.05 0.00 -0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 0.14 -0.05 -0.00 0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.11 0.04 0.00 -0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.16 -0.06 0.00 0.00 -0.00 41 6 0.00 -0.00 0.00 -0.00 -0.16 0.06 0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 0.11 -0.04 0.00 0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 0.07 -0.03 -0.00 0.00 -0.00 44 1 0.00 -0.01 0.00 -0.00 -0.41 0.16 0.00 -0.00 0.01 45 1 -0.00 0.01 -0.00 0.00 0.37 -0.14 -0.00 0.00 -0.00 46 1 0.00 -0.01 0.00 -0.00 -0.17 0.07 0.00 -0.00 0.00 47 1 0.00 -0.01 0.00 -0.00 -0.06 0.03 0.00 -0.00 -0.00 48 1 -0.00 0.02 -0.01 0.00 0.41 -0.15 -0.00 0.00 -0.00 49 1 0.00 -0.02 0.01 -0.00 -0.37 0.14 -0.00 -0.00 0.00 50 1 -0.00 0.00 -0.00 0.00 0.17 -0.07 -0.00 0.00 0.00 51 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 53 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 54 6 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 55 6 0.06 -0.02 0.02 -0.00 -0.00 -0.00 -0.06 0.02 -0.02 56 6 -0.08 0.03 -0.04 0.00 -0.00 0.00 0.07 -0.02 0.04 57 6 0.08 -0.03 0.04 -0.00 -0.00 0.00 -0.06 0.03 -0.04 58 6 -0.06 0.02 -0.02 0.00 0.00 0.00 0.05 -0.01 0.02 59 6 -0.07 0.03 -0.03 0.00 0.00 0.00 0.07 -0.03 0.02 60 6 0.07 -0.02 0.04 -0.00 -0.00 0.00 -0.06 0.02 -0.04 61 6 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.02 62 6 -0.06 0.02 -0.03 0.00 0.00 0.00 0.06 -0.02 0.03 63 6 0.08 -0.03 0.04 0.00 0.00 -0.00 -0.08 0.03 -0.03 64 6 -0.08 0.03 -0.04 0.00 0.00 0.00 0.07 -0.04 0.04 65 6 0.05 -0.02 0.03 -0.00 -0.00 0.00 -0.05 0.01 -0.03 66 1 0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 0.01 -0.01 67 1 -0.19 0.07 -0.10 0.00 0.00 0.00 0.19 -0.08 0.09 68 1 0.18 -0.07 0.09 -0.00 0.00 -0.00 -0.18 0.07 -0.09 69 1 -0.08 0.03 -0.04 0.00 0.00 0.00 0.08 -0.03 0.04 70 1 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.01 71 1 0.20 -0.08 0.10 -0.01 0.00 0.00 -0.17 0.07 -0.09 72 1 -0.18 0.07 -0.09 0.00 -0.00 0.00 0.16 -0.06 0.08 73 1 0.08 -0.03 0.04 -0.00 -0.00 0.00 -0.07 0.02 -0.03 74 7 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 75 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.02 76 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.06 77 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.07 78 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.12 0.08 79 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.08 -0.05 80 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.11 -0.07 81 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.11 0.07 82 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.03 83 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.09 -0.06 84 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.12 0.07 85 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.12 -0.07 86 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.05 87 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.04 0.02 88 1 -0.00 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.30 -0.19 89 1 0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.28 0.17 90 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.12 -0.07 91 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.03 92 1 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.31 0.19 93 1 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.29 -0.17 94 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.08 76 77 78 A A A Frequencies -- 592.3425 609.2303 611.1570 Red. masses -- 7.3751 8.1572 8.7959 Frc consts -- 1.5246 1.7838 1.9357 IR Inten -- 1.1104 32.0574 22.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.19 -0.00 0.20 -0.15 0.11 0.00 0.00 2 6 0.01 -0.00 -0.11 0.05 0.21 -0.04 0.13 0.06 0.02 3 6 0.02 -0.02 -0.10 0.06 0.02 -0.05 0.11 0.12 0.20 4 6 -0.00 0.03 0.08 -0.00 0.03 0.01 0.22 -0.00 -0.01 5 6 -0.02 -0.02 -0.10 -0.06 0.01 -0.08 0.10 -0.11 -0.17 6 6 -0.01 -0.01 -0.12 -0.05 0.22 -0.05 0.13 -0.06 -0.02 7 7 -0.10 -0.05 -0.04 -0.06 0.15 0.10 -0.02 -0.06 0.14 8 6 0.04 -0.05 -0.03 -0.01 0.15 0.08 -0.00 0.07 -0.03 9 6 0.02 0.01 -0.02 0.07 -0.01 0.10 0.00 0.02 -0.05 10 6 -0.05 0.02 -0.01 0.05 -0.04 0.10 -0.02 -0.04 0.03 11 6 0.02 0.07 0.00 0.02 -0.15 -0.08 0.05 -0.02 -0.01 12 6 -0.00 -0.02 0.04 -0.04 -0.03 -0.08 -0.04 0.03 0.01 13 6 0.03 -0.02 0.05 -0.05 0.00 -0.07 -0.05 0.04 -0.06 14 6 -0.00 0.04 0.03 0.03 -0.11 -0.04 0.00 -0.06 -0.05 15 6 -0.01 0.05 -0.06 0.03 -0.07 -0.01 0.07 -0.05 0.08 16 6 0.02 -0.01 -0.02 0.01 -0.08 -0.06 0.02 0.05 0.03 17 6 -0.02 -0.05 0.00 -0.02 0.02 -0.01 -0.02 0.06 0.05 18 6 0.07 -0.02 0.04 0.01 0.04 0.01 -0.04 0.06 -0.09 19 6 -0.02 0.02 0.04 0.02 -0.04 0.04 -0.02 -0.03 -0.04 20 1 -0.07 0.00 -0.01 0.05 -0.04 0.15 -0.00 -0.03 0.06 21 1 0.09 -0.01 0.03 0.00 0.07 0.03 -0.03 0.04 -0.10 22 1 -0.09 -0.04 0.01 -0.08 0.06 -0.03 -0.04 -0.02 0.10 23 1 0.03 -0.02 0.04 -0.06 -0.09 -0.15 -0.06 0.03 -0.03 24 1 -0.05 -0.07 0.00 -0.01 0.04 0.02 -0.06 0.07 0.10 25 1 0.04 0.08 -0.01 0.01 -0.13 -0.13 0.08 -0.02 0.00 26 1 -0.10 -0.03 0.03 -0.02 0.10 0.11 -0.08 -0.08 0.07 27 1 0.00 0.05 0.05 0.03 -0.10 -0.01 -0.04 -0.04 -0.11 28 6 0.00 -0.00 0.10 -0.03 -0.06 0.04 -0.17 0.05 0.15 29 7 -0.02 -0.03 -0.02 -0.05 -0.07 0.01 -0.02 -0.11 -0.02 30 7 -0.00 0.06 0.12 -0.00 -0.04 0.11 0.14 -0.01 -0.01 31 6 -0.09 0.01 0.05 -0.07 0.03 0.03 0.03 -0.03 -0.07 32 6 0.01 0.00 0.02 0.00 0.02 0.00 -0.05 -0.04 -0.09 33 6 0.06 0.02 0.02 0.04 -0.01 0.03 -0.03 -0.02 -0.06 34 6 0.08 -0.03 -0.05 0.05 0.01 -0.04 -0.06 0.02 0.07 35 6 -0.03 -0.01 -0.04 -0.02 -0.02 -0.02 -0.03 0.03 0.06 36 6 -0.06 -0.02 -0.06 -0.05 -0.02 -0.05 -0.02 0.01 0.01 37 6 0.06 -0.02 -0.06 0.05 -0.02 -0.05 -0.04 0.00 0.00 38 6 0.09 0.01 0.05 0.07 0.03 0.03 0.01 0.03 0.06 39 6 -0.01 0.00 0.01 0.00 0.02 0.00 -0.05 0.04 0.08 40 6 -0.06 0.01 0.02 -0.04 -0.01 0.03 -0.01 0.01 0.05 41 6 -0.08 -0.02 -0.05 -0.05 0.01 -0.04 -0.03 -0.01 -0.06 42 6 0.03 -0.01 -0.04 0.02 -0.02 -0.02 -0.03 -0.02 -0.05 43 1 0.06 0.03 0.06 0.04 -0.02 0.07 -0.04 -0.04 -0.06 44 1 -0.08 -0.02 -0.05 -0.05 0.02 -0.04 0.00 -0.02 -0.10 45 1 -0.01 0.03 0.03 -0.01 -0.06 0.06 0.08 0.00 0.08 46 1 -0.05 -0.03 -0.09 -0.02 -0.03 -0.06 -0.05 0.03 0.08 47 1 -0.06 0.03 0.06 -0.04 -0.02 0.07 -0.02 0.02 0.04 48 1 0.08 -0.03 -0.04 0.05 0.02 -0.04 -0.02 0.04 0.11 49 1 0.01 0.03 0.03 0.01 -0.05 0.06 0.08 -0.02 -0.08 50 1 0.05 -0.04 -0.09 0.03 -0.03 -0.06 -0.06 -0.02 -0.06 51 6 -0.00 -0.00 0.10 0.03 -0.07 0.01 -0.17 -0.05 -0.16 52 7 0.02 -0.03 -0.02 0.05 -0.07 0.02 -0.02 0.11 0.02 53 7 0.10 -0.04 -0.04 0.07 0.14 0.10 -0.01 0.06 -0.15 54 6 0.01 0.05 -0.06 -0.03 -0.06 -0.02 0.08 0.06 -0.09 55 6 -0.03 -0.01 -0.03 -0.01 -0.06 -0.07 0.02 -0.05 -0.05 56 6 0.02 -0.05 0.00 0.03 0.01 -0.02 -0.01 -0.07 -0.06 57 6 -0.07 -0.02 0.03 -0.01 0.03 0.01 -0.05 -0.07 0.10 58 6 0.02 0.02 0.04 -0.03 -0.05 0.04 -0.02 0.03 0.05 59 6 0.02 0.04 0.04 -0.02 -0.10 -0.03 0.01 0.07 0.06 60 6 -0.04 -0.02 0.04 0.03 0.01 -0.06 -0.06 -0.05 0.07 61 6 -0.04 -0.05 -0.03 0.00 0.14 0.08 -0.01 -0.09 0.02 62 6 -0.01 0.01 -0.01 -0.06 -0.02 0.10 0.01 -0.03 0.05 63 6 0.04 0.02 -0.01 -0.05 -0.04 0.09 -0.01 0.04 -0.04 64 6 -0.01 0.06 0.01 -0.02 -0.13 -0.08 0.06 0.03 0.02 65 6 -0.01 -0.02 0.03 0.04 -0.02 -0.08 -0.04 -0.03 -0.01 66 1 0.05 -0.07 -0.00 0.02 0.04 0.01 -0.05 -0.08 -0.11 67 1 -0.01 0.06 0.00 0.00 -0.12 -0.12 0.09 0.03 0.01 68 1 0.07 -0.02 0.02 0.01 0.10 0.10 -0.08 0.09 -0.08 69 1 0.01 0.04 0.06 -0.04 -0.09 0.00 -0.05 0.04 0.12 70 1 0.06 0.01 -0.01 -0.05 -0.05 0.14 0.00 0.03 -0.07 71 1 -0.10 -0.01 0.02 -0.01 0.08 0.05 -0.06 -0.04 0.11 72 1 0.10 -0.04 0.02 0.10 0.05 -0.03 -0.00 0.02 -0.11 73 1 -0.03 -0.02 0.04 0.06 -0.08 -0.12 -0.07 -0.03 0.06 74 7 0.00 0.24 0.06 0.00 -0.08 0.10 0.08 0.00 -0.00 75 6 -0.12 -0.02 0.11 -0.03 0.03 -0.00 0.01 -0.02 -0.03 76 6 0.03 -0.03 0.05 -0.00 0.03 -0.01 -0.03 -0.03 -0.04 77 6 0.08 0.09 -0.01 0.02 -0.02 0.03 -0.01 -0.01 -0.02 78 6 0.11 -0.12 -0.03 0.02 0.03 -0.03 -0.02 0.02 0.04 79 6 -0.04 0.01 -0.08 -0.01 -0.03 0.00 -0.01 0.02 0.03 80 6 -0.09 -0.04 -0.08 -0.02 -0.01 -0.02 -0.02 0.00 0.00 81 6 0.08 -0.05 -0.08 0.02 -0.01 -0.02 -0.02 -0.01 -0.00 82 6 0.13 -0.02 0.10 0.03 0.03 -0.00 0.01 0.02 0.03 83 6 -0.02 -0.02 0.05 0.00 0.02 -0.01 -0.03 0.03 0.04 84 6 -0.08 0.07 0.01 -0.02 -0.02 0.03 -0.01 0.02 0.03 85 6 -0.11 -0.10 -0.03 -0.03 0.02 -0.03 -0.03 -0.02 -0.03 86 6 0.04 0.00 -0.07 0.01 -0.02 0.00 -0.02 -0.02 -0.03 87 1 0.08 0.15 0.00 0.03 -0.04 0.06 -0.02 -0.01 -0.03 88 1 -0.12 -0.12 -0.02 -0.03 0.03 -0.03 -0.01 -0.04 -0.05 89 1 -0.00 0.19 -0.05 -0.01 -0.07 0.06 0.05 0.03 0.03 90 1 -0.07 -0.04 -0.12 -0.01 -0.03 -0.03 -0.03 0.02 0.04 91 1 -0.08 0.16 -0.00 -0.02 -0.04 0.06 -0.01 0.02 0.03 92 1 0.11 -0.17 0.00 0.02 0.04 -0.05 -0.01 0.02 0.05 93 1 0.00 0.23 -0.07 0.00 -0.09 0.07 0.05 -0.02 -0.04 94 1 0.07 -0.06 -0.11 0.01 -0.01 -0.04 -0.03 -0.03 -0.03 79 80 81 A A A Frequencies -- 624.1616 625.3831 630.6423 Red. masses -- 7.8757 8.2169 7.0264 Frc consts -- 1.8077 1.8934 1.6464 IR Inten -- 13.3135 12.9209 0.7106 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.04 0.08 0.04 -0.02 -0.00 0.01 -0.00 2 6 -0.02 -0.09 0.05 0.09 0.09 0.00 0.00 0.02 0.02 3 6 0.00 -0.04 -0.16 0.09 0.01 -0.15 0.00 0.00 -0.00 4 6 0.06 -0.02 0.00 0.14 0.01 0.00 -0.00 -0.00 -0.03 5 6 0.06 -0.06 -0.06 0.07 0.02 0.21 -0.01 0.01 0.00 6 6 0.08 -0.12 0.04 0.06 -0.00 -0.04 -0.01 0.02 0.02 7 7 0.07 -0.07 0.06 -0.12 -0.09 -0.05 -0.00 0.02 0.00 8 6 -0.02 0.02 -0.04 0.06 -0.14 -0.02 0.03 -0.02 0.04 9 6 -0.05 0.03 -0.06 0.03 -0.07 -0.03 0.05 -0.10 0.03 10 6 0.00 -0.00 0.01 -0.09 -0.01 -0.13 -0.03 -0.05 -0.10 11 6 0.02 0.01 0.03 -0.01 0.13 0.00 -0.03 0.02 -0.04 12 6 0.01 0.01 0.02 -0.02 0.05 0.04 -0.05 0.10 -0.03 13 6 -0.03 0.02 -0.05 0.09 -0.00 0.15 0.03 0.05 0.09 14 6 -0.01 -0.04 -0.05 0.02 0.12 0.12 0.03 0.03 0.10 15 6 0.05 -0.04 0.08 -0.05 0.12 -0.06 -0.01 0.05 0.01 16 6 0.01 0.05 0.06 -0.02 0.08 -0.04 -0.04 0.09 -0.03 17 6 0.01 0.07 0.06 -0.04 -0.10 -0.09 -0.04 -0.04 -0.11 18 6 -0.06 0.05 -0.08 0.08 -0.08 0.03 0.01 -0.05 -0.01 19 6 -0.02 -0.00 -0.06 0.00 -0.03 0.05 0.05 -0.10 0.04 20 1 0.02 0.01 0.01 -0.10 -0.06 -0.10 0.03 -0.11 -0.02 21 1 -0.06 -0.01 -0.10 0.09 0.01 0.07 0.01 0.08 0.06 22 1 0.05 -0.01 0.10 -0.09 -0.13 -0.06 -0.02 -0.08 -0.10 23 1 -0.03 0.04 0.01 0.04 0.09 0.12 -0.02 0.09 0.03 24 1 0.01 0.05 0.07 -0.09 -0.07 -0.08 -0.06 0.07 -0.07 25 1 0.02 0.01 0.04 0.05 0.09 0.09 0.04 -0.03 0.07 26 1 0.03 -0.07 0.01 -0.13 -0.06 -0.11 -0.06 0.01 -0.10 27 1 -0.05 0.01 -0.10 0.05 0.04 0.12 0.05 -0.06 0.08 28 6 -0.05 0.05 0.02 -0.10 -0.05 -0.14 0.01 -0.01 -0.00 29 7 0.02 0.00 -0.01 -0.02 -0.05 0.06 -0.00 0.00 0.00 30 7 0.04 0.11 0.10 0.10 -0.04 -0.03 -0.00 -0.01 -0.01 31 6 -0.15 0.00 0.03 0.07 -0.02 -0.06 -0.06 -0.02 -0.04 32 6 -0.08 -0.01 0.01 -0.02 -0.02 -0.07 -0.15 0.00 0.01 33 6 0.06 0.06 0.11 -0.04 -0.04 -0.07 -0.01 0.06 0.16 34 6 0.11 -0.03 -0.01 -0.07 0.03 0.06 0.06 0.02 0.04 35 6 0.02 0.00 -0.03 -0.02 0.01 0.06 0.17 -0.00 -0.01 36 6 -0.09 -0.06 -0.15 0.01 0.02 0.05 0.02 -0.05 -0.14 37 6 0.08 -0.06 -0.15 -0.04 0.01 0.04 -0.02 -0.05 -0.14 38 6 0.16 0.01 0.07 -0.03 0.01 0.03 0.06 -0.02 -0.04 39 6 0.05 0.00 0.06 -0.06 0.02 0.05 0.15 0.00 0.01 40 6 -0.07 0.07 0.13 0.00 -0.00 -0.00 0.01 0.06 0.16 41 6 -0.14 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0.00 -0.09 -0.07 -0.04 0.03 0.13 60 6 0.08 0.02 -0.11 0.06 0.01 -0.09 -0.04 0.06 0.11 61 6 0.05 0.09 -0.01 0.03 0.12 0.06 -0.04 -0.03 0.05 62 6 0.05 0.06 -0.02 -0.01 0.02 0.07 -0.06 -0.13 0.03 63 6 -0.06 -0.00 0.07 -0.08 -0.01 0.10 0.05 -0.06 -0.13 64 6 -0.02 -0.07 0.02 -0.00 -0.13 -0.04 0.04 0.02 -0.05 65 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.06 0.06 0.14 -0.03 66 1 -0.07 0.08 0.09 -0.05 0.05 0.03 0.08 0.09 -0.08 67 1 0.02 -0.05 -0.02 0.04 -0.10 -0.09 -0.06 -0.05 0.09 68 1 -0.09 -0.01 0.05 -0.09 0.10 0.08 0.07 0.02 -0.13 69 1 0.06 -0.02 -0.13 -0.00 -0.05 -0.04 -0.07 -0.08 0.09 70 1 -0.07 0.03 0.06 -0.09 0.02 0.10 -0.03 -0.14 -0.03 71 1 0.10 -0.01 -0.10 0.05 0.02 0.02 -0.01 0.10 0.07 72 1 -0.11 0.06 0.10 -0.03 0.10 -0.01 0.03 -0.10 -0.12 73 1 0.04 -0.01 -0.08 0.04 -0.08 -0.11 0.02 0.12 0.04 74 7 0.02 0.00 -0.05 0.06 -0.01 0.01 -0.00 -0.02 -0.02 75 6 0.05 -0.02 -0.02 -0.00 -0.01 -0.03 0.02 -0.01 -0.01 76 6 0.02 -0.02 -0.02 -0.04 -0.01 -0.03 -0.01 -0.00 -0.00 77 6 -0.02 -0.03 -0.05 -0.01 -0.00 0.00 -0.01 0.00 0.00 78 6 -0.05 0.01 0.02 -0.01 0.02 0.03 -0.01 0.01 0.01 79 6 -0.02 0.02 0.02 0.01 0.01 0.02 0.02 0.00 0.00 80 6 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.02 0.00 0.00 81 6 -0.03 0.03 0.05 -0.00 -0.01 -0.02 -0.02 0.00 0.01 82 6 -0.04 -0.00 0.00 0.03 0.02 0.03 -0.02 -0.01 -0.01 83 6 -0.04 0.00 0.01 -0.01 0.02 0.04 0.01 -0.00 -0.01 84 6 0.01 -0.02 -0.04 -0.02 0.02 0.04 0.01 -0.00 0.00 85 6 0.03 -0.01 -0.00 -0.04 -0.02 -0.03 0.01 0.01 0.01 86 6 0.01 0.00 0.00 -0.02 -0.02 -0.03 -0.02 0.00 0.01 87 1 -0.01 -0.02 -0.05 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 88 1 0.01 0.00 0.02 -0.01 -0.04 -0.05 0.03 0.00 0.00 89 1 0.03 -0.00 -0.04 0.03 0.03 0.05 -0.01 -0.01 0.00 90 1 -0.02 0.03 0.05 -0.02 0.01 0.01 0.02 0.00 0.02 91 1 -0.00 -0.01 -0.03 0.00 0.02 0.03 0.03 -0.01 -0.01 92 1 -0.01 0.02 0.05 -0.01 0.02 0.02 -0.02 -0.00 0.00 93 1 0.00 -0.02 -0.06 0.04 -0.02 -0.01 0.00 -0.00 -0.00 94 1 -0.00 0.02 0.03 -0.04 -0.02 -0.04 -0.02 0.00 0.02 82 83 84 A A A Frequencies -- 631.3333 632.4386 633.3926 Red. masses -- 7.0721 7.0642 6.9175 Frc consts -- 1.6608 1.6648 1.6351 IR Inten -- 9.4473 1.9140 29.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 -0.03 -0.00 -0.01 0.00 0.04 -0.01 2 6 -0.01 -0.03 0.01 -0.02 -0.02 -0.02 0.03 0.04 -0.02 3 6 -0.01 -0.01 -0.02 -0.03 0.01 0.11 0.02 0.02 0.04 4 6 0.01 -0.01 0.01 -0.04 -0.00 -0.00 0.01 0.01 -0.01 5 6 0.02 -0.00 0.03 -0.02 -0.01 -0.09 -0.01 0.03 0.09 6 6 0.02 -0.04 -0.00 -0.02 0.02 0.02 -0.02 0.03 -0.03 7 7 0.02 -0.02 0.01 0.04 0.05 0.05 -0.06 -0.01 -0.07 8 6 -0.02 0.01 -0.03 0.03 0.03 0.07 -0.02 -0.03 -0.05 9 6 -0.03 0.05 -0.03 0.06 -0.13 0.05 -0.04 0.10 -0.02 10 6 0.01 0.02 0.04 -0.02 -0.08 -0.11 0.02 0.07 0.10 11 6 0.02 -0.00 0.02 -0.04 -0.03 -0.06 0.03 0.01 0.04 12 6 0.02 -0.04 0.02 -0.07 0.15 -0.06 0.07 -0.15 0.04 13 6 -0.02 -0.01 -0.05 0.01 0.09 0.08 0.00 -0.09 -0.06 14 6 -0.01 -0.02 -0.05 0.05 -0.02 0.11 -0.04 0.03 -0.09 15 6 0.02 -0.03 0.01 0.01 0.03 0.06 -0.03 -0.01 -0.08 16 6 0.02 -0.02 0.03 -0.06 0.12 -0.03 0.05 -0.13 0.00 17 6 0.02 0.03 0.06 -0.05 -0.02 -0.14 0.04 -0.01 0.10 18 6 -0.02 0.03 -0.01 -0.02 -0.04 -0.04 0.04 0.02 0.07 19 6 -0.03 0.04 -0.03 0.08 -0.16 0.03 -0.06 0.16 -0.01 20 1 -0.01 0.04 0.02 0.09 -0.16 0.02 -0.08 0.15 -0.02 21 1 -0.01 -0.03 -0.05 -0.03 0.14 0.05 0.05 -0.13 -0.01 22 1 0.02 0.03 0.06 -0.00 -0.08 -0.11 -0.02 0.08 0.06 23 1 0.00 -0.03 -0.02 -0.05 0.12 0.00 0.06 -0.13 -0.01 24 1 0.03 -0.01 0.05 -0.07 0.15 -0.06 0.06 -0.16 0.03 25 1 -0.01 0.02 -0.02 0.05 -0.10 0.09 -0.06 0.08 -0.10 26 1 0.02 -0.02 0.04 -0.05 0.03 -0.11 0.04 0.00 0.11 27 1 -0.03 0.03 -0.06 0.06 -0.12 0.06 -0.03 0.10 -0.02 28 6 -0.01 0.01 -0.03 0.02 0.02 0.06 0.00 -0.03 -0.05 29 7 0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 30 7 0.01 0.02 -0.01 -0.03 -0.01 -0.02 0.01 -0.06 -0.09 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 -0.09 32 6 -0.01 -0.00 -0.00 -0.03 0.01 0.02 -0.16 -0.00 -0.02 33 6 -0.00 0.01 0.00 -0.00 0.02 0.05 -0.05 0.04 0.13 34 6 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.01 0.04 0.08 35 6 0.01 0.00 0.00 0.05 -0.00 -0.01 0.21 0.00 0.02 36 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.08 -0.03 -0.09 37 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.08 -0.03 -0.10 38 6 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.03 -0.08 39 6 0.00 -0.00 0.01 0.05 -0.01 -0.02 0.16 0.00 -0.01 40 6 -0.00 0.01 0.01 0.01 0.01 0.03 0.05 0.04 0.13 41 6 -0.00 -0.01 0.00 0.01 0.01 0.03 0.00 0.04 0.07 42 6 -0.01 0.00 -0.00 -0.05 0.00 0.01 -0.21 0.00 0.02 43 1 -0.01 0.01 -0.00 -0.05 0.00 0.02 -0.22 -0.01 0.00 44 1 0.00 -0.01 -0.01 0.04 0.00 0.00 0.16 -0.02 -0.07 45 1 0.00 0.02 0.00 -0.04 -0.00 0.02 -0.07 0.02 0.11 46 1 0.00 0.00 -0.00 0.05 -0.01 -0.02 0.16 0.00 -0.00 47 1 0.01 0.01 0.00 0.05 0.00 -0.00 0.22 -0.01 0.01 48 1 -0.00 -0.01 0.00 -0.03 -0.02 -0.04 -0.16 -0.01 -0.06 49 1 0.01 0.01 -0.00 -0.00 0.03 0.05 0.07 0.02 0.11 50 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.17 -0.00 -0.01 51 6 0.00 0.02 0.01 0.03 -0.02 -0.08 -0.01 -0.02 -0.02 52 7 -0.01 0.01 -0.01 -0.00 -0.01 0.03 0.01 -0.00 0.01 53 7 -0.04 -0.00 0.03 0.04 -0.05 -0.05 0.04 0.01 -0.04 54 6 -0.02 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 -0.06 55 6 0.02 0.04 0.02 -0.07 -0.13 0.03 -0.03 -0.09 -0.01 56 6 0.01 0.02 -0.01 -0.06 0.02 0.15 -0.03 -0.01 0.06 57 6 0.02 0.01 -0.04 -0.01 0.04 0.05 -0.02 0.01 0.06 58 6 -0.02 -0.05 -0.01 0.09 0.18 -0.03 0.04 0.10 0.01 59 6 -0.02 -0.02 0.01 0.05 0.02 -0.12 0.03 0.01 -0.05 60 6 0.01 0.03 0.00 0.02 -0.09 -0.10 0.00 -0.05 -0.04 61 6 0.00 0.02 0.01 0.03 -0.02 -0.08 0.01 -0.00 -0.02 62 6 -0.01 -0.02 -0.01 0.07 0.15 -0.06 0.02 0.07 0.00 63 6 0.00 -0.02 -0.02 -0.02 0.08 0.13 -0.02 0.04 0.08 64 6 0.00 -0.01 -0.01 -0.04 0.02 0.07 -0.02 -0.01 0.02 65 6 0.02 0.05 -0.01 -0.09 -0.17 0.06 -0.04 -0.10 0.01 66 1 0.01 0.06 0.01 -0.09 -0.17 0.07 -0.04 -0.10 0.02 67 1 -0.03 -0.03 0.03 0.07 0.11 -0.09 0.05 0.04 -0.07 68 1 0.01 -0.01 -0.02 -0.05 -0.05 0.13 -0.03 0.01 0.08 69 1 -0.01 -0.03 -0.02 0.08 0.13 -0.08 0.02 0.06 -0.01 70 1 -0.03 -0.05 0.02 0.09 0.18 -0.00 0.04 0.10 0.00 71 1 0.03 0.04 -0.02 -0.03 -0.14 -0.06 -0.03 -0.07 0.01 72 1 -0.03 -0.02 0.00 -0.00 0.09 0.12 0.02 0.06 0.03 73 1 0.02 0.05 -0.02 -0.05 -0.13 0.00 -0.03 -0.10 -0.00 74 7 0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.02 75 6 -0.09 -0.04 -0.05 -0.03 -0.00 -0.00 -0.01 0.01 0.01 76 6 -0.23 0.00 0.01 -0.05 0.02 0.01 0.01 0.00 0.00 77 6 -0.00 0.13 0.21 0.00 0.03 0.06 0.01 -0.00 -0.00 78 6 0.08 0.03 0.05 0.03 0.00 0.00 0.01 -0.00 -0.01 79 6 0.24 -0.01 -0.01 0.06 -0.01 -0.01 -0.02 -0.00 -0.00 80 6 0.01 -0.12 -0.19 0.00 -0.04 -0.05 -0.01 -0.00 -0.00 81 6 -0.03 -0.12 -0.19 -0.00 -0.02 -0.05 0.01 -0.00 -0.00 82 6 0.09 -0.03 -0.05 0.02 -0.01 -0.02 0.02 0.01 0.01 83 6 0.22 -0.00 0.01 0.06 -0.02 -0.01 -0.01 0.00 0.01 84 6 0.01 0.14 0.22 0.01 0.03 0.05 -0.01 -0.00 -0.00 85 6 -0.08 0.03 0.05 -0.01 0.01 0.02 -0.01 -0.01 -0.01 86 6 -0.24 -0.00 -0.00 -0.06 0.00 0.01 0.02 -0.00 -0.01 87 1 -0.20 0.06 0.10 -0.05 0.01 0.04 0.03 0.00 0.01 88 1 0.12 -0.08 -0.14 0.03 -0.01 -0.02 -0.02 0.00 -0.00 89 1 -0.08 0.14 0.19 -0.03 0.04 0.03 0.01 -0.00 0.00 90 1 0.17 -0.06 -0.12 0.05 -0.02 -0.04 -0.02 -0.00 -0.01 91 1 0.21 0.06 0.09 0.05 0.02 0.02 -0.02 0.00 0.01 92 1 -0.13 -0.07 -0.12 -0.03 -0.02 -0.05 0.02 0.01 -0.00 93 1 0.11 0.12 0.18 0.01 0.02 0.07 -0.00 -0.00 0.00 94 1 -0.19 -0.07 -0.11 -0.04 -0.01 -0.02 0.01 0.00 -0.02 85 86 87 A A A Frequencies -- 651.3159 676.2003 697.5153 Red. masses -- 7.2975 7.4646 6.6476 Frc consts -- 1.8239 2.0110 1.9055 IR Inten -- 6.5542 3.2359 0.4661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.17 0.21 -0.00 0.00 0.00 -0.00 0.00 2 6 0.06 0.07 0.10 0.05 -0.07 0.04 -0.03 -0.06 0.01 3 6 0.05 0.01 -0.07 -0.02 -0.03 -0.00 0.00 0.00 -0.00 4 6 0.00 0.02 -0.10 -0.11 0.00 -0.00 0.07 -0.00 0.00 5 6 -0.04 0.00 -0.08 -0.02 0.03 0.00 0.00 -0.00 0.00 6 6 -0.06 0.07 0.10 0.05 0.08 -0.03 -0.03 0.06 -0.01 7 7 -0.03 0.04 -0.08 -0.02 0.04 -0.01 -0.05 0.09 -0.02 8 6 0.02 -0.05 -0.00 0.00 0.04 0.03 0.01 0.08 0.08 9 6 0.01 0.01 0.02 0.03 -0.01 0.05 0.09 -0.04 0.13 10 6 -0.00 0.03 0.01 0.02 -0.00 0.02 0.04 -0.01 0.07 11 6 -0.01 0.02 0.00 -0.00 -0.04 -0.03 -0.00 -0.10 -0.08 12 6 0.03 -0.06 0.01 -0.02 0.01 -0.03 -0.06 0.05 -0.07 13 6 0.04 -0.05 0.03 -0.01 0.01 -0.01 -0.02 0.05 -0.01 14 6 -0.03 0.07 0.02 -0.01 0.01 0.00 -0.03 0.05 -0.01 15 6 -0.06 0.04 -0.09 -0.02 0.00 -0.03 -0.05 0.01 -0.10 16 6 -0.00 -0.07 -0.04 -0.00 -0.04 -0.03 -0.00 -0.13 -0.10 17 6 0.01 -0.06 -0.03 0.00 -0.02 -0.02 -0.00 -0.07 -0.06 18 6 0.05 -0.04 0.09 0.02 -0.01 0.04 0.06 -0.03 0.11 19 6 -0.01 0.08 0.03 0.00 0.02 0.02 -0.02 0.10 0.04 20 1 -0.04 0.08 -0.08 0.00 0.02 -0.01 -0.03 0.10 -0.05 21 1 0.05 -0.06 0.08 0.01 -0.01 0.04 0.07 -0.03 0.10 22 1 -0.03 0.04 -0.08 -0.02 0.03 -0.04 -0.08 0.09 -0.14 23 1 0.05 -0.06 0.04 -0.00 -0.04 -0.01 0.03 -0.13 -0.06 24 1 0.01 -0.11 -0.05 -0.01 0.03 -0.01 -0.05 0.10 0.00 25 1 -0.05 0.04 -0.04 -0.01 -0.04 -0.03 -0.01 -0.11 -0.06 26 1 -0.01 0.04 0.01 -0.01 0.06 0.03 -0.03 0.17 0.08 27 1 0.02 0.04 0.07 0.02 -0.03 0.03 0.06 -0.08 0.10 28 6 0.06 -0.03 0.05 -0.06 -0.02 -0.00 -0.00 -0.01 -0.00 29 7 -0.02 -0.00 -0.01 -0.03 -0.05 0.02 -0.00 -0.01 0.00 30 7 0.00 -0.01 0.09 -0.11 0.00 -0.00 0.11 -0.00 0.00 31 6 -0.07 0.02 0.05 -0.04 0.03 0.07 0.05 -0.04 -0.09 32 6 0.03 0.01 0.02 0.06 0.03 0.09 -0.09 -0.05 -0.12 33 6 0.04 -0.00 0.02 0.03 0.02 0.05 -0.04 -0.03 -0.07 34 6 0.05 -0.01 -0.05 0.05 -0.03 -0.07 -0.07 0.04 0.10 35 6 -0.08 -0.01 -0.02 -0.03 -0.02 -0.05 0.08 0.02 0.06 36 6 -0.07 -0.01 -0.03 -0.02 -0.00 -0.01 0.05 -0.00 0.00 37 6 0.07 -0.01 -0.03 -0.02 0.00 0.00 0.05 -0.00 -0.00 38 6 0.07 0.02 0.05 -0.04 -0.03 -0.07 0.05 0.04 0.09 39 6 -0.03 0.02 0.02 0.06 -0.03 -0.09 -0.10 0.05 0.12 40 6 -0.04 -0.00 0.02 0.03 -0.02 -0.05 -0.05 0.03 0.07 41 6 -0.05 -0.01 -0.05 0.05 0.03 0.07 -0.07 -0.04 -0.10 42 6 0.08 -0.02 -0.02 -0.03 0.02 0.05 0.08 -0.02 -0.06 43 1 0.11 0.01 0.07 -0.04 0.00 0.01 0.11 0.00 0.02 44 1 -0.08 0.01 -0.02 0.04 0.03 0.08 -0.08 -0.04 -0.09 45 1 0.02 -0.01 0.04 -0.10 -0.03 -0.08 0.14 0.03 0.12 46 1 -0.05 -0.02 -0.06 0.08 -0.02 -0.05 -0.11 0.02 0.08 47 1 -0.11 0.01 0.07 -0.04 -0.00 -0.00 0.11 -0.00 -0.02 48 1 0.08 0.01 -0.02 0.04 -0.03 -0.08 -0.08 0.04 0.09 49 1 -0.02 -0.02 0.03 -0.10 0.03 0.08 0.15 -0.03 -0.12 50 1 0.05 -0.02 -0.06 0.08 0.02 0.05 -0.11 -0.02 -0.08 51 6 -0.06 -0.03 0.05 -0.06 0.02 0.00 -0.00 0.01 0.00 52 7 0.02 -0.00 -0.01 -0.02 0.05 -0.02 -0.00 0.01 -0.00 53 7 0.04 0.04 -0.08 -0.02 -0.04 0.00 -0.06 -0.09 0.01 54 6 0.06 0.04 -0.09 -0.01 -0.00 0.03 -0.05 -0.02 0.10 55 6 -0.00 -0.07 -0.05 -0.00 0.04 0.03 0.00 0.12 0.10 56 6 -0.01 -0.06 -0.03 0.00 0.01 0.02 -0.00 0.06 0.06 57 6 -0.05 -0.04 0.09 0.01 0.01 -0.03 0.06 0.03 -0.11 58 6 0.01 0.08 0.03 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 59 6 0.03 0.06 0.02 -0.01 -0.00 0.00 -0.03 -0.04 0.00 60 6 -0.03 -0.05 0.03 -0.01 -0.01 0.01 -0.02 -0.04 0.02 61 6 -0.02 -0.04 -0.01 0.00 -0.04 -0.03 0.01 -0.08 -0.08 62 6 -0.01 0.01 0.02 0.03 0.01 -0.04 0.08 0.04 -0.13 63 6 0.00 0.03 0.01 0.02 0.01 -0.03 0.04 0.02 -0.07 64 6 0.01 0.02 0.00 -0.00 0.04 0.03 -0.00 0.10 0.08 65 6 -0.03 -0.07 0.01 -0.02 -0.01 0.03 -0.06 -0.05 0.07 66 1 -0.01 -0.11 -0.05 -0.01 -0.03 0.00 -0.05 -0.09 -0.01 67 1 0.05 0.04 -0.04 -0.00 0.04 0.03 -0.01 0.10 0.07 68 1 0.00 0.03 0.01 -0.00 -0.06 -0.03 -0.02 -0.16 -0.09 69 1 -0.01 0.04 0.07 0.03 0.02 -0.02 0.07 0.07 -0.09 70 1 0.04 0.08 -0.06 0.01 -0.02 0.00 -0.03 -0.09 0.04 71 1 -0.05 -0.06 0.08 0.01 0.01 -0.04 0.07 0.03 -0.10 72 1 0.03 0.04 -0.08 -0.02 -0.03 0.04 -0.09 -0.09 0.14 73 1 -0.05 -0.06 0.05 0.00 0.04 0.02 0.03 0.12 0.04 74 7 -0.01 -0.07 -0.13 0.22 -0.00 -0.01 0.00 0.00 -0.00 75 6 0.13 -0.06 -0.10 0.09 -0.08 -0.13 0.00 -0.00 -0.00 76 6 -0.06 -0.02 -0.03 -0.13 -0.10 -0.15 -0.01 -0.01 -0.00 77 6 -0.08 -0.01 -0.01 -0.07 -0.06 -0.10 -0.00 -0.00 -0.00 78 6 -0.09 0.05 0.08 -0.11 0.08 0.14 -0.00 0.00 0.00 79 6 0.16 0.02 0.03 0.07 0.06 0.09 0.01 0.00 0.00 80 6 0.14 0.02 0.04 0.04 0.00 0.01 0.00 0.00 -0.00 81 6 -0.13 0.03 0.04 0.04 -0.00 -0.01 0.00 0.00 0.00 82 6 -0.14 -0.06 -0.09 0.09 0.08 0.12 0.00 0.00 0.01 83 6 0.06 -0.03 -0.04 -0.13 0.11 0.16 -0.01 0.01 0.00 84 6 0.08 -0.01 -0.02 -0.06 0.06 0.09 -0.00 -0.00 0.00 85 6 0.10 0.05 0.08 -0.12 -0.09 -0.13 -0.00 -0.00 -0.00 86 6 -0.16 0.03 0.04 0.06 -0.06 -0.10 0.01 -0.00 -0.00 87 1 -0.21 -0.06 -0.10 0.09 -0.01 -0.01 0.01 -0.00 0.00 88 1 0.16 0.01 0.02 -0.10 -0.11 -0.14 -0.01 -0.00 0.00 89 1 -0.04 -0.02 -0.04 0.20 0.07 0.15 0.01 -0.00 0.01 90 1 0.11 0.07 0.09 -0.15 0.04 0.12 -0.01 0.00 0.01 91 1 0.21 -0.07 -0.12 0.09 0.01 -0.00 0.01 -0.00 -0.00 92 1 -0.16 0.01 0.02 -0.08 0.10 0.16 -0.00 0.00 -0.00 93 1 0.03 -0.02 -0.04 0.19 -0.08 -0.16 0.01 0.00 -0.01 94 1 -0.11 0.08 0.09 -0.15 -0.05 -0.09 -0.01 -0.00 -0.00 88 89 90 A A A Frequencies -- 724.5268 731.7777 734.8728 Red. masses -- 8.2989 7.1437 5.8470 Frc consts -- 2.5667 2.2539 1.8604 IR Inten -- 15.1572 10.3787 0.7171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.01 -0.03 0.29 -0.07 0.00 0.02 2 6 0.03 0.05 0.36 0.00 -0.08 -0.15 -0.08 0.00 0.04 3 6 0.03 -0.06 -0.27 0.01 -0.04 -0.12 -0.08 -0.04 -0.05 4 6 0.01 0.00 -0.00 0.01 0.03 0.32 -0.10 0.00 0.03 5 6 0.03 0.06 0.26 0.01 -0.05 -0.12 -0.08 0.04 0.03 6 6 0.02 -0.06 -0.35 0.02 -0.08 -0.14 -0.08 -0.01 -0.07 7 7 -0.03 -0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 -0.02 8 6 -0.03 0.09 0.05 0.01 0.06 0.06 -0.00 0.01 -0.04 9 6 0.04 -0.00 0.06 0.07 -0.04 0.11 -0.05 0.03 -0.05 10 6 0.03 -0.02 0.08 0.03 -0.02 0.06 0.01 0.01 0.00 11 6 0.01 -0.07 -0.04 0.00 -0.06 -0.04 -0.00 -0.00 0.02 12 6 -0.07 0.09 -0.04 -0.07 0.13 -0.05 0.03 -0.05 0.01 13 6 -0.04 0.07 -0.06 -0.03 0.08 -0.03 -0.02 -0.03 -0.01 14 6 0.05 -0.07 -0.04 -0.01 -0.01 -0.03 0.03 -0.05 0.01 15 6 0.02 -0.05 0.07 -0.00 -0.04 -0.02 0.03 0.01 0.05 16 6 0.02 0.02 0.03 0.02 -0.08 -0.03 -0.01 0.09 0.05 17 6 -0.02 0.04 0.06 0.00 0.00 0.01 0.00 0.04 0.02 18 6 -0.01 0.04 -0.05 -0.00 0.02 0.01 -0.02 0.01 -0.04 19 6 0.01 -0.09 0.01 -0.02 0.05 -0.01 0.05 -0.10 0.01 20 1 0.05 -0.08 0.13 -0.00 0.05 -0.00 0.06 -0.10 0.09 21 1 0.02 0.07 -0.06 0.02 -0.02 -0.02 -0.05 0.05 0.00 22 1 0.05 0.00 0.07 -0.01 0.06 -0.03 0.05 -0.06 0.08 23 1 0.04 0.04 -0.11 0.01 -0.08 -0.06 -0.04 0.08 0.03 24 1 -0.01 0.19 0.06 -0.05 0.20 0.05 0.06 -0.04 -0.01 25 1 0.10 -0.06 -0.04 0.05 -0.08 0.01 -0.01 0.02 -0.03 26 1 0.04 0.10 0.05 -0.01 0.13 0.05 0.05 -0.04 -0.01 27 1 0.07 -0.04 -0.03 0.08 -0.07 0.07 -0.06 0.01 -0.07 28 6 -0.03 -0.03 -0.12 0.00 0.04 0.06 0.05 -0.00 -0.01 29 7 -0.00 -0.00 0.04 0.01 0.01 -0.02 0.01 0.04 -0.01 30 7 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 31 6 -0.00 0.01 0.02 0.06 0.01 -0.05 0.00 -0.02 -0.09 32 6 0.02 0.01 0.02 -0.00 -0.02 -0.03 -0.14 -0.05 -0.12 33 6 0.01 0.00 0.01 -0.03 0.01 -0.07 -0.04 -0.01 -0.02 34 6 0.01 -0.00 -0.01 -0.05 -0.00 0.04 -0.02 0.01 0.05 35 6 -0.03 -0.00 -0.01 0.08 0.03 0.01 0.19 0.01 0.01 36 6 -0.01 0.00 0.00 0.07 -0.02 0.05 0.09 -0.02 -0.02 37 6 -0.01 -0.00 -0.00 -0.09 -0.02 0.05 0.07 0.01 0.03 38 6 -0.00 -0.01 -0.02 -0.06 0.01 -0.06 -0.01 0.03 0.08 39 6 0.02 -0.01 -0.02 0.03 -0.02 -0.05 -0.14 0.05 0.11 40 6 0.01 -0.00 -0.01 0.04 0.01 -0.07 -0.03 0.01 0.01 41 6 0.01 0.00 0.01 0.05 0.00 0.05 -0.01 -0.01 -0.05 42 6 -0.03 0.00 0.01 -0.11 0.03 0.01 0.17 0.00 -0.01 43 1 -0.03 0.00 -0.01 -0.15 -0.05 -0.10 0.20 -0.00 0.07 44 1 0.02 0.01 0.00 0.08 -0.12 0.06 -0.10 -0.02 0.05 45 1 -0.03 -0.00 -0.02 -0.06 -0.10 -0.06 0.14 -0.02 0.06 46 1 0.03 -0.01 -0.02 0.06 -0.12 0.07 -0.14 0.03 0.15 47 1 -0.03 -0.00 0.01 0.11 -0.04 -0.09 0.22 -0.01 -0.08 48 1 0.02 -0.01 -0.00 -0.06 -0.11 0.07 -0.11 -0.00 -0.04 49 1 -0.03 -0.00 0.02 0.03 -0.09 -0.05 0.15 -0.01 -0.07 50 1 0.03 0.00 0.02 -0.03 -0.11 0.10 -0.14 -0.05 -0.14 51 6 -0.03 0.03 0.12 -0.01 0.03 0.05 0.05 0.00 0.02 52 7 -0.00 0.01 -0.04 -0.01 0.02 -0.02 0.01 -0.04 0.00 53 7 -0.03 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.01 54 6 0.01 0.06 -0.07 0.00 -0.04 -0.01 0.03 -0.01 -0.05 55 6 0.02 -0.02 -0.03 -0.01 -0.07 -0.03 -0.01 -0.09 -0.06 56 6 -0.02 -0.04 -0.07 0.00 0.00 0.02 0.01 -0.04 -0.02 57 6 -0.02 -0.05 0.06 0.00 0.02 0.01 -0.03 -0.01 0.04 58 6 0.00 0.09 -0.00 0.03 0.03 -0.00 0.05 0.10 -0.00 59 6 0.06 0.07 0.05 -0.00 -0.01 -0.03 0.02 0.05 -0.01 60 6 -0.03 -0.08 0.06 0.03 0.07 -0.03 -0.01 0.03 0.00 61 6 -0.03 -0.07 -0.06 0.00 0.05 0.06 0.00 -0.01 0.04 62 6 0.04 0.01 -0.06 -0.07 -0.04 0.10 -0.05 -0.03 0.05 63 6 0.02 0.02 -0.08 -0.02 -0.02 0.06 0.00 -0.01 0.01 64 6 0.02 0.06 0.04 -0.00 -0.05 -0.04 -0.01 -0.00 -0.03 65 6 -0.08 -0.09 0.03 0.08 0.11 -0.04 0.03 0.05 -0.01 66 1 -0.01 -0.19 -0.06 0.04 0.18 0.05 0.07 0.05 0.02 67 1 0.13 0.04 0.05 -0.08 -0.07 -0.01 -0.01 -0.03 0.02 68 1 0.06 -0.10 -0.04 -0.01 0.12 0.04 0.05 0.05 0.02 69 1 0.12 0.02 0.06 -0.10 -0.05 0.04 -0.06 -0.02 0.07 70 1 0.05 0.09 -0.13 -0.02 0.04 0.00 0.06 0.11 -0.08 71 1 0.04 -0.08 0.08 -0.07 0.00 -0.04 -0.06 -0.05 -0.00 72 1 0.06 -0.00 -0.08 -0.03 0.07 -0.03 0.04 0.06 -0.08 73 1 0.07 -0.05 0.12 -0.05 -0.05 -0.10 -0.04 -0.08 -0.04 74 7 -0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.00 0.00 75 6 -0.01 0.02 0.02 0.04 0.01 -0.04 0.00 -0.02 -0.07 76 6 0.04 0.02 0.04 -0.01 -0.02 -0.01 -0.11 -0.06 -0.08 77 6 0.01 0.01 0.02 -0.02 -0.01 -0.04 -0.03 -0.01 -0.02 78 6 0.01 -0.01 -0.02 -0.03 0.00 0.03 -0.02 0.01 0.05 79 6 -0.05 -0.01 -0.01 0.06 0.02 0.00 0.14 0.01 0.00 80 6 -0.02 0.01 -0.00 0.05 -0.00 0.03 0.07 -0.02 -0.01 81 6 -0.02 -0.01 -0.00 -0.06 -0.00 0.03 0.06 0.01 0.02 82 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.05 -0.00 0.03 0.05 83 6 0.04 -0.02 -0.04 0.02 -0.03 -0.03 -0.10 0.06 0.08 84 6 0.01 -0.01 -0.02 0.03 -0.01 -0.05 -0.03 0.02 0.01 85 6 0.01 0.01 0.02 0.04 0.01 0.04 -0.01 -0.02 -0.04 86 6 -0.04 0.01 0.01 -0.08 0.02 0.01 0.13 0.00 -0.02 87 1 -0.05 0.01 -0.02 -0.11 -0.02 -0.08 0.15 -0.01 0.06 88 1 0.03 0.01 0.00 0.06 -0.01 0.03 -0.07 -0.05 0.06 89 1 -0.05 -0.01 -0.03 -0.04 -0.02 -0.06 0.11 -0.03 0.07 90 1 0.04 -0.02 -0.02 0.04 -0.02 0.02 -0.10 0.00 0.13 91 1 -0.05 0.00 0.02 0.08 -0.02 -0.07 0.16 0.00 -0.08 92 1 0.03 0.01 -0.02 -0.04 -0.02 0.03 -0.08 0.00 -0.03 93 1 -0.05 0.03 0.02 0.02 -0.02 -0.05 0.11 -0.00 -0.07 94 1 0.05 0.05 -0.00 -0.02 -0.02 0.04 -0.11 -0.05 -0.09 91 92 93 A A A Frequencies -- 738.5844 738.8712 743.4511 Red. masses -- 5.3314 1.9305 2.0296 Frc consts -- 1.7135 0.6210 0.6610 IR Inten -- 9.7589 96.5349 95.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.11 0.00 0.00 0.04 -0.00 -0.01 -0.01 2 6 -0.00 -0.09 0.08 0.01 -0.00 -0.02 -0.01 -0.01 0.01 3 6 -0.02 -0.02 0.06 0.01 0.00 -0.02 -0.01 -0.00 0.02 4 6 -0.00 -0.05 -0.12 0.00 0.02 0.04 -0.00 -0.02 -0.02 5 6 0.02 -0.02 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 6 6 -0.00 -0.09 0.08 -0.01 -0.00 -0.02 0.01 -0.01 0.02 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.03 0.01 -0.01 8 6 0.05 0.01 0.05 0.01 0.01 -0.00 -0.08 -0.03 0.05 9 6 0.08 -0.07 0.11 -0.00 0.00 -0.00 0.04 -0.00 -0.00 10 6 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.07 -0.03 0.03 11 6 -0.02 -0.01 -0.02 -0.00 -0.01 0.00 0.03 0.01 -0.02 12 6 -0.03 0.14 -0.04 0.01 0.00 -0.01 -0.07 -0.00 0.03 13 6 -0.04 0.05 0.03 -0.01 -0.00 0.00 0.09 0.04 -0.04 14 6 -0.09 0.04 -0.01 -0.00 -0.01 0.00 0.09 0.04 -0.05 15 6 0.02 -0.02 -0.08 0.01 0.00 0.00 -0.06 -0.03 0.02 16 6 0.01 -0.15 -0.06 -0.00 0.01 0.01 0.01 -0.02 -0.01 17 6 0.04 -0.02 -0.02 0.01 0.01 0.00 -0.09 -0.03 0.03 18 6 -0.01 -0.00 0.04 -0.00 0.00 -0.00 0.01 0.01 -0.01 19 6 -0.04 0.15 -0.04 0.01 -0.01 -0.00 -0.08 -0.01 0.03 20 1 -0.05 0.16 -0.12 0.00 -0.02 0.02 0.09 0.05 -0.06 21 1 -0.06 -0.12 0.01 -0.04 -0.00 0.01 0.41 0.15 -0.20 22 1 -0.08 0.08 -0.06 -0.01 -0.01 0.02 0.27 0.12 -0.14 23 1 -0.10 -0.19 -0.03 -0.03 -0.00 0.01 0.39 0.12 -0.16 24 1 -0.09 0.15 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 25 1 -0.10 -0.10 0.14 -0.03 -0.01 0.01 0.27 0.09 -0.13 26 1 -0.13 0.07 0.05 -0.01 -0.00 0.01 0.12 0.05 -0.07 27 1 -0.04 -0.09 0.20 -0.03 -0.01 0.01 0.27 0.09 -0.11 28 6 0.02 0.02 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.00 29 7 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 30 7 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.01 31 6 -0.03 -0.00 0.02 0.01 -0.08 0.02 -0.01 -0.01 0.01 32 6 0.01 0.01 0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 33 6 0.01 -0.01 0.03 -0.01 -0.09 0.03 0.00 -0.01 0.01 34 6 0.02 -0.00 -0.02 -0.01 0.03 -0.01 0.00 -0.00 -0.00 35 6 -0.04 -0.02 -0.00 0.01 -0.08 0.03 -0.01 -0.01 0.00 36 6 -0.03 0.01 -0.02 0.01 0.10 -0.03 -0.01 0.01 -0.01 37 6 0.04 0.01 -0.02 -0.01 0.11 -0.04 0.01 0.01 -0.01 38 6 0.03 0.00 0.02 -0.01 -0.08 0.02 0.00 -0.01 0.01 39 6 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.01 40 6 -0.02 -0.01 0.03 0.00 -0.10 0.03 -0.00 -0.01 0.01 41 6 -0.02 -0.01 -0.02 0.01 0.03 -0.01 -0.00 -0.00 -0.00 42 6 0.05 -0.02 -0.00 -0.01 -0.08 0.03 0.01 -0.01 0.00 43 1 0.06 0.05 0.03 -0.02 0.07 -0.04 0.02 0.02 0.00 44 1 -0.03 0.10 -0.05 0.01 0.42 -0.16 -0.01 0.06 -0.02 45 1 0.02 0.09 0.01 -0.00 0.26 -0.11 0.01 0.05 -0.01 46 1 -0.02 0.09 -0.05 0.01 0.41 -0.15 -0.01 0.05 -0.02 47 1 -0.06 0.04 0.03 0.02 0.05 -0.04 -0.01 0.02 0.00 48 1 0.03 0.09 -0.04 -0.01 0.40 -0.15 0.01 0.07 -0.03 49 1 -0.02 0.08 0.01 0.01 0.23 -0.10 -0.00 0.05 -0.01 50 1 0.02 0.08 -0.05 -0.00 0.40 -0.15 0.00 0.06 -0.03 51 6 -0.01 0.02 -0.03 -0.01 -0.00 0.01 0.01 0.01 -0.01 52 7 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 7 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 54 6 -0.01 -0.01 -0.08 -0.01 0.00 0.00 0.03 -0.02 0.00 55 6 -0.00 -0.15 -0.07 0.00 0.01 0.01 -0.01 -0.02 -0.01 56 6 -0.02 -0.03 -0.02 -0.00 0.01 0.00 0.03 -0.02 0.01 57 6 0.00 -0.01 0.05 0.00 0.00 -0.00 -0.01 0.01 0.00 58 6 0.05 0.15 -0.03 -0.01 -0.01 -0.00 0.04 0.01 0.01 59 6 0.07 0.05 -0.02 0.00 -0.01 0.00 -0.03 0.02 -0.02 60 6 0.03 0.06 0.02 0.01 -0.00 -0.00 -0.03 0.02 -0.02 61 6 -0.03 0.01 0.05 -0.00 0.01 -0.00 0.03 -0.01 0.03 62 6 -0.08 -0.07 0.10 0.00 0.00 -0.00 -0.02 -0.01 0.01 63 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 64 6 0.01 -0.02 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.01 65 6 0.05 0.13 -0.04 -0.00 0.00 -0.00 0.04 0.01 0.01 66 1 0.09 0.15 0.04 -0.00 0.00 0.00 0.00 0.03 -0.00 67 1 0.05 -0.09 0.10 0.02 -0.01 0.01 -0.12 0.04 -0.05 68 1 0.10 0.09 0.05 0.01 -0.00 0.01 -0.05 0.04 -0.03 69 1 -0.01 -0.09 0.17 0.02 -0.01 0.00 -0.13 0.04 -0.04 70 1 0.04 0.17 -0.12 -0.01 -0.01 0.01 -0.02 0.03 -0.03 71 1 -0.03 -0.09 -0.02 0.02 0.00 0.01 -0.15 0.04 -0.07 72 1 0.03 0.11 -0.09 0.00 -0.01 0.01 -0.08 0.05 -0.05 73 1 0.01 -0.15 -0.06 0.02 0.00 0.01 -0.14 0.03 -0.07 74 7 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 -0.03 0.04 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 76 6 0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 77 6 0.02 0.04 0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.00 78 6 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 79 6 -0.05 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 80 6 -0.04 -0.04 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 81 6 0.04 -0.03 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 82 6 0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 83 6 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 84 6 -0.02 0.04 0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.01 85 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.05 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 87 1 0.07 0.02 0.05 -0.01 -0.00 -0.01 0.01 0.02 -0.00 88 1 -0.04 -0.08 0.04 0.01 -0.01 0.01 -0.01 0.04 -0.03 89 1 0.03 -0.02 0.07 -0.00 -0.01 -0.01 0.01 0.03 -0.01 90 1 -0.02 -0.09 0.04 0.00 -0.01 0.01 -0.01 0.04 -0.02 91 1 -0.07 0.04 0.04 0.01 -0.00 -0.01 0.00 -0.01 0.01 92 1 0.03 -0.06 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 93 1 -0.02 0.01 0.05 0.00 -0.00 -0.01 0.00 -0.01 0.00 94 1 0.02 -0.08 0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.01 94 95 96 A A A Frequencies -- 744.4566 748.4935 749.2793 Red. masses -- 2.0257 1.4056 2.1490 Frc consts -- 0.6614 0.4640 0.7109 IR Inten -- 143.3714 3.0710 82.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 2 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 3 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 4 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.01 6 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 -0.00 0.01 7 7 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.03 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 9 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 10 6 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 11 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.04 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 14 6 0.04 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 17 6 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 20 1 0.05 0.02 -0.02 -0.02 -0.00 0.01 -0.00 0.01 -0.01 21 1 0.18 0.07 -0.08 -0.02 -0.01 0.01 -0.01 -0.01 0.01 22 1 0.12 0.05 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.01 23 1 0.16 0.06 -0.06 -0.02 -0.01 0.01 -0.01 -0.01 0.00 24 1 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 25 1 0.11 0.04 -0.06 0.01 0.00 -0.01 -0.01 -0.01 0.00 26 1 0.06 0.01 -0.04 0.02 0.01 -0.01 -0.00 0.01 0.00 27 1 0.11 0.04 -0.06 0.01 0.00 -0.00 -0.01 -0.01 0.01 28 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 31 6 0.00 0.01 -0.01 -0.00 0.08 -0.03 -0.01 -0.01 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.00 -0.01 33 6 -0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.00 0.01 -0.00 35 6 0.01 0.00 0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 36 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 37 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.01 0.02 -0.00 39 6 -0.00 0.00 -0.00 0.00 0.05 -0.02 -0.02 -0.01 0.01 40 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.00 41 6 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 -0.01 0.01 42 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.00 0.01 43 1 -0.00 -0.02 0.00 -0.00 -0.29 0.11 0.02 0.05 -0.02 44 1 0.00 -0.03 0.02 -0.00 -0.38 0.15 -0.01 0.07 -0.01 45 1 -0.00 -0.03 0.01 -0.00 -0.38 0.14 0.01 0.07 -0.03 46 1 -0.00 -0.02 0.01 0.00 -0.18 0.07 -0.01 0.04 0.01 47 1 0.01 0.01 -0.01 -0.00 0.29 -0.11 0.02 -0.03 0.00 48 1 -0.00 0.01 -0.00 0.00 0.39 -0.15 -0.01 -0.04 0.00 49 1 0.00 0.01 -0.01 0.00 0.39 -0.14 0.01 -0.04 0.01 50 1 -0.00 0.00 -0.00 0.00 0.20 -0.08 -0.01 -0.02 -0.01 51 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 7 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 54 6 -0.07 0.03 -0.03 -0.00 0.00 -0.00 -0.03 0.01 -0.02 55 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.00 56 6 -0.08 0.03 -0.03 0.00 -0.00 0.00 -0.02 0.00 -0.01 57 6 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 58 6 -0.08 0.02 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.01 59 6 0.09 -0.04 0.05 -0.00 0.00 -0.00 0.03 -0.00 0.01 60 6 0.09 -0.03 0.04 -0.00 0.00 -0.00 0.02 0.00 0.01 61 6 -0.07 0.03 -0.04 0.00 -0.00 0.00 -0.01 0.00 0.00 62 6 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 63 6 -0.08 0.03 -0.03 -0.00 -0.00 0.00 -0.02 0.00 -0.01 64 6 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 65 6 -0.07 0.03 -0.04 0.00 0.00 -0.00 -0.01 0.03 -0.02 66 1 0.05 -0.01 0.03 0.01 -0.00 0.01 0.06 0.01 0.03 67 1 0.32 -0.13 0.17 0.01 -0.01 0.01 0.12 -0.06 0.07 68 1 0.19 -0.07 0.11 0.01 -0.00 0.01 0.10 -0.02 0.05 69 1 0.31 -0.12 0.16 0.01 -0.00 0.00 0.09 -0.05 0.07 70 1 0.07 -0.03 0.04 -0.02 0.01 -0.01 -0.01 0.03 -0.02 71 1 0.36 -0.14 0.16 -0.02 0.01 -0.01 0.03 -0.02 0.01 72 1 0.21 -0.09 0.11 -0.02 0.01 -0.01 0.01 0.01 -0.01 73 1 0.34 -0.13 0.14 -0.01 0.00 -0.01 0.05 -0.04 0.01 74 7 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 0.03 -0.02 75 6 -0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.10 0.06 76 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 0.03 -0.02 77 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.09 0.04 78 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.04 -0.01 79 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.07 0.05 80 6 0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.10 -0.06 81 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.09 -0.07 82 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.08 0.04 83 6 -0.01 0.00 0.01 0.01 0.00 -0.00 0.02 0.02 -0.02 84 6 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.08 0.06 85 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 86 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.08 0.04 87 1 0.01 -0.03 0.02 -0.01 0.01 -0.01 -0.01 0.11 -0.07 88 1 -0.00 -0.08 0.06 0.00 0.03 -0.03 -0.00 0.40 -0.28 89 1 0.01 -0.05 0.03 -0.00 0.02 -0.01 -0.01 0.26 -0.15 90 1 -0.01 -0.06 0.04 0.00 0.03 -0.02 0.01 0.33 -0.22 91 1 0.02 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.03 -0.01 92 1 -0.01 -0.02 0.01 0.00 0.03 -0.01 0.01 0.33 -0.17 93 1 0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.15 -0.11 94 1 -0.01 -0.04 0.01 0.01 0.03 -0.01 0.01 0.33 -0.15 97 98 99 A A A Frequencies -- 751.3155 751.3677 752.8453 Red. masses -- 1.4572 1.4340 1.5117 Frc consts -- 0.4846 0.4770 0.5048 IR Inten -- 12.5997 3.0542 4.3909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 3 6 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.06 0.02 -0.03 0.04 0.01 -0.02 -0.01 -0.01 0.01 9 6 -0.03 -0.02 0.03 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 11 6 -0.04 -0.01 0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 12 6 -0.03 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 13 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.03 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 15 6 -0.08 -0.03 0.03 -0.05 -0.02 0.02 0.01 0.00 -0.01 16 6 0.04 0.00 -0.02 0.03 0.01 -0.01 -0.01 -0.00 0.00 17 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.05 0.02 -0.02 0.03 0.01 -0.01 -0.01 -0.00 0.00 19 6 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 1 -0.24 -0.07 0.10 -0.15 -0.05 0.07 0.04 0.02 -0.02 21 1 -0.25 -0.10 0.11 -0.16 -0.06 0.08 0.04 0.01 -0.02 22 1 -0.27 -0.09 0.12 -0.17 -0.06 0.08 0.04 0.02 -0.02 23 1 -0.08 -0.04 0.03 -0.06 -0.02 0.02 0.01 0.00 -0.01 24 1 0.24 0.10 -0.13 0.15 0.05 -0.08 -0.05 -0.01 0.02 25 1 0.34 0.11 -0.17 0.21 0.07 -0.11 -0.06 -0.02 0.03 26 1 0.31 0.11 -0.17 0.19 0.07 -0.10 -0.06 -0.02 0.03 27 1 0.17 0.05 -0.07 0.10 0.04 -0.05 -0.02 -0.01 0.02 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.01 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 34 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 36 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 39 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 41 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 43 1 0.01 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-0.02 0.03 0.02 -0.01 0.01 62 6 0.02 -0.02 0.02 -0.03 0.02 -0.02 -0.01 0.01 -0.01 63 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 64 6 0.03 -0.01 0.01 -0.05 0.01 -0.02 -0.01 0.00 -0.00 65 6 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.00 66 1 -0.14 0.07 -0.07 0.23 -0.10 0.13 0.03 -0.02 0.02 67 1 -0.19 0.06 -0.08 0.30 -0.11 0.15 0.03 -0.01 0.01 68 1 -0.17 0.07 -0.10 0.29 -0.11 0.16 0.03 -0.02 0.02 69 1 -0.09 0.03 -0.03 0.13 -0.05 0.06 0.00 0.00 -0.00 70 1 0.16 -0.04 0.06 -0.25 0.08 -0.11 -0.04 0.01 -0.01 71 1 0.18 -0.08 0.08 -0.29 0.12 -0.13 -0.06 0.03 -0.03 72 1 0.18 -0.06 0.08 -0.29 0.11 -0.13 -0.05 0.02 -0.02 73 1 0.07 -0.04 0.02 -0.12 0.06 -0.04 -0.03 0.02 -0.01 74 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 75 6 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.06 -0.04 76 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.04 0.02 77 6 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.02 0.02 78 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.05 0.03 79 6 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.03 0.02 80 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 81 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.02 82 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.10 0.07 83 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.05 -0.03 84 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 85 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.07 -0.04 86 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 87 1 -0.00 -0.05 0.04 -0.00 -0.01 0.00 0.01 -0.30 0.19 88 1 0.00 -0.05 0.03 0.00 -0.04 0.02 -0.00 -0.30 0.21 89 1 0.00 -0.05 0.04 -0.00 -0.03 0.02 0.01 -0.32 0.19 90 1 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 -0.08 0.06 91 1 -0.01 0.06 -0.03 -0.00 -0.02 0.01 0.01 0.28 -0.18 92 1 0.00 0.08 -0.05 0.00 -0.04 0.02 -0.00 0.36 -0.25 93 1 -0.00 0.07 -0.04 -0.00 -0.03 0.02 0.01 0.34 -0.20 94 1 0.00 0.05 -0.02 0.00 -0.03 0.02 -0.01 0.16 -0.10 100 101 102 A A A Frequencies -- 756.8808 759.1408 761.0823 Red. masses -- 4.9088 2.0226 1.9724 Frc consts -- 1.6568 0.6868 0.6731 IR Inten -- 3.0496 21.9781 354.1691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 2 6 -0.03 0.04 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 4 6 0.05 -0.01 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 5 6 0.01 -0.02 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.04 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.02 8 6 0.01 -0.02 0.02 -0.04 -0.02 0.02 0.08 0.04 -0.05 9 6 0.03 -0.03 0.03 0.02 0.00 -0.01 -0.05 -0.00 0.01 10 6 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 11 6 -0.00 0.03 0.00 0.02 0.01 -0.01 -0.05 -0.03 0.02 12 6 -0.01 0.06 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 13 6 0.00 0.02 0.01 0.02 0.00 -0.00 -0.03 -0.01 0.01 14 6 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.02 15 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 0.08 0.04 -0.03 16 6 0.03 -0.04 -0.01 0.02 0.00 -0.01 -0.04 0.00 0.02 17 6 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 18 6 -0.00 0.02 -0.03 0.02 0.01 -0.01 -0.04 -0.02 0.03 19 6 -0.02 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-0.05 0.02 -0.00 -0.03 0.01 38 6 0.05 -0.00 -0.03 -0.00 0.13 -0.05 0.01 0.07 -0.03 39 6 0.10 -0.02 -0.04 -0.01 -0.06 0.03 0.01 -0.03 0.01 40 6 -0.00 0.02 0.05 0.00 0.01 -0.01 -0.00 0.01 0.00 41 6 -0.05 -0.01 -0.03 0.00 -0.08 0.03 -0.01 -0.04 0.01 42 6 -0.10 -0.01 -0.03 0.01 0.01 0.00 -0.01 0.00 -0.01 43 1 -0.10 0.00 -0.03 0.01 0.30 -0.11 -0.01 0.16 -0.07 44 1 0.04 -0.03 -0.12 -0.00 0.30 -0.10 0.01 0.15 -0.07 45 1 -0.05 0.03 0.03 0.01 0.33 -0.13 -0.00 0.18 -0.06 46 1 0.08 -0.04 -0.12 -0.01 0.05 -0.01 0.01 0.01 -0.02 47 1 -0.11 0.05 0.01 0.01 0.30 -0.12 -0.01 0.17 -0.06 48 1 0.04 0.09 0.09 0.00 0.29 -0.12 0.00 0.16 -0.05 49 1 -0.05 0.04 -0.05 0.01 0.33 -0.12 -0.00 0.17 -0.07 50 1 0.08 0.06 0.11 -0.00 0.04 -0.03 0.01 0.02 0.01 51 6 0.03 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 52 7 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 53 7 0.01 0.02 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 54 6 0.01 0.03 0.00 0.04 -0.01 0.01 -0.06 0.02 -0.02 55 6 0.02 0.04 0.01 -0.02 0.00 -0.01 0.03 -0.00 0.01 56 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 57 6 -0.02 -0.02 0.02 -0.02 0.01 -0.01 0.03 -0.01 0.02 58 6 -0.02 -0.03 0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 59 6 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 60 6 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.01 61 6 0.00 0.02 -0.02 0.03 -0.02 0.02 -0.05 0.02 -0.03 62 6 0.03 0.03 -0.02 -0.02 0.01 -0.01 0.03 -0.01 0.01 63 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 -0.02 -0.00 -0.02 0.01 -0.01 0.03 -0.02 0.02 65 6 -0.02 -0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 66 1 -0.03 -0.04 -0.02 0.09 -0.04 0.05 -0.14 0.05 -0.07 67 1 0.02 0.00 -0.05 0.10 -0.03 0.05 -0.15 0.05 -0.08 68 1 -0.03 -0.01 0.00 0.11 -0.04 0.05 -0.16 0.06 -0.08 69 1 0.04 0.01 -0.04 0.03 -0.01 0.02 -0.04 0.02 -0.03 70 1 -0.00 -0.03 0.01 0.10 -0.03 0.04 -0.15 0.05 -0.07 71 1 0.01 0.02 0.05 0.10 -0.04 0.05 -0.15 0.06 -0.07 72 1 0.01 -0.03 -0.01 0.11 -0.04 0.05 -0.16 0.06 -0.07 73 1 0.00 0.04 0.04 0.03 -0.01 0.01 -0.03 0.02 -0.01 74 7 -0.08 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.01 75 6 -0.09 -0.10 -0.00 0.01 -0.02 0.02 -0.00 0.05 -0.03 76 6 -0.17 -0.01 -0.09 0.01 0.01 -0.01 -0.01 -0.03 0.01 77 6 -0.00 0.03 0.07 -0.00 -0.00 -0.01 0.00 0.00 0.00 78 6 0.07 0.01 -0.05 -0.01 0.02 -0.01 0.00 -0.04 0.02 79 6 0.19 -0.04 -0.04 -0.00 0.01 0.00 0.00 -0.00 -0.00 80 6 0.04 0.00 -0.07 0.00 0.01 0.00 -0.00 -0.02 0.01 81 6 0.04 0.06 0.04 -0.01 0.00 -0.00 0.00 -0.02 0.01 82 6 -0.08 0.03 0.05 0.00 -0.03 0.01 -0.00 0.05 -0.03 83 6 -0.17 0.05 0.08 0.01 0.01 -0.01 -0.01 -0.02 0.02 84 6 -0.01 -0.07 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 85 6 0.07 0.01 0.03 -0.00 0.02 -0.01 0.00 -0.03 0.02 86 6 0.19 -0.00 0.06 -0.02 0.00 -0.00 0.01 -0.00 0.00 87 1 0.20 0.11 -0.01 -0.02 -0.07 0.04 0.01 0.13 -0.08 88 1 -0.07 0.29 0.05 0.01 -0.09 0.05 -0.00 0.13 -0.08 89 1 0.09 0.10 -0.13 -0.01 -0.08 0.05 0.00 0.14 -0.09 90 1 -0.13 0.22 0.13 0.01 -0.03 0.01 -0.01 0.03 -0.01 91 1 0.19 -0.13 0.01 -0.00 -0.08 0.05 0.00 0.14 -0.09 92 1 -0.08 -0.16 -0.13 0.00 -0.09 0.07 -0.00 0.14 -0.10 93 1 0.09 -0.07 0.10 -0.00 -0.10 0.05 0.00 0.16 -0.09 94 1 -0.14 -0.10 -0.19 0.01 -0.03 0.03 -0.00 0.03 -0.03 103 104 105 A A A Frequencies -- 761.9612 762.8964 764.3905 Red. masses -- 2.0109 1.8753 5.2682 Frc consts -- 0.6879 0.6430 1.8136 IR Inten -- 218.2902 70.5852 6.3323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.04 -0.01 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 5 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.01 7 7 -0.03 -0.01 0.02 0.02 0.01 -0.02 0.02 -0.05 0.02 8 6 0.07 0.03 -0.04 -0.06 -0.02 0.03 0.06 -0.06 0.03 9 6 -0.04 -0.01 0.01 0.02 0.01 -0.02 0.06 -0.10 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.08 11 6 -0.04 -0.02 0.02 0.04 0.01 -0.02 -0.02 0.09 0.04 12 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.13 0.03 13 6 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.01 0.02 0.05 14 6 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.02 -0.04 15 6 0.07 0.03 -0.03 -0.06 -0.02 0.03 0.04 -0.08 -0.02 16 6 -0.03 -0.01 0.02 0.02 0.02 -0.01 0.03 -0.13 -0.01 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.07 18 6 -0.04 -0.02 0.02 0.04 0.01 -0.01 -0.07 0.05 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.07 0.09 -0.08 20 1 0.17 0.06 -0.08 -0.15 -0.06 0.07 0.01 0.11 -0.07 21 1 0.17 0.06 -0.07 -0.15 -0.05 0.08 0.01 -0.07 -0.18 22 1 0.18 0.07 -0.09 -0.16 -0.06 0.07 0.06 0.08 0.04 23 1 0.03 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.12 24 1 0.18 0.06 -0.09 -0.14 -0.06 0.07 -0.00 0.12 -0.03 25 1 0.18 0.06 -0.10 -0.15 -0.05 0.07 0.11 0.05 0.15 26 1 0.20 0.07 -0.10 -0.15 -0.05 0.09 -0.00 0.02 -0.10 27 1 0.03 0.01 -0.02 -0.03 -0.01 0.00 0.10 -0.01 0.17 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 7 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 31 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.08 -0.01 -0.02 32 6 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0.01 0.00 0.01 -0.08 -0.04 -0.15 51 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 53 7 -0.05 0.02 -0.03 -0.01 0.00 -0.01 0.02 0.05 -0.01 54 6 0.11 -0.05 0.05 0.02 -0.01 0.01 0.04 0.07 0.03 55 6 -0.05 0.01 -0.02 -0.01 -0.00 -0.01 0.03 0.13 0.02 56 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.04 -0.07 57 6 -0.06 0.03 -0.03 -0.01 0.01 -0.01 -0.06 -0.05 0.05 58 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.10 0.07 59 6 -0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.04 0.01 0.04 60 6 -0.04 0.02 -0.02 -0.02 0.01 -0.01 0.01 -0.02 -0.05 61 6 0.11 -0.04 0.06 0.03 -0.01 0.02 0.06 0.06 -0.03 62 6 -0.05 0.01 -0.02 -0.02 -0.00 -0.00 0.06 0.10 -0.07 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.08 64 6 -0.06 0.03 -0.03 -0.02 0.01 -0.01 -0.02 -0.09 -0.04 65 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.13 -0.03 66 1 0.27 -0.10 0.14 0.07 -0.02 0.03 -0.03 -0.12 0.01 67 1 0.26 -0.10 0.15 0.05 -0.02 0.04 0.09 -0.03 -0.16 68 1 0.30 -0.11 0.15 0.06 -0.02 0.03 -0.02 -0.02 0.08 69 1 0.05 -0.02 0.04 -0.00 -0.00 0.01 0.09 0.03 -0.16 70 1 0.26 -0.09 0.12 0.04 -0.01 0.02 -0.01 -0.12 0.06 71 1 0.26 -0.11 0.12 0.04 -0.02 0.01 -0.01 0.08 0.17 72 1 0.28 -0.11 0.13 0.05 -0.02 0.03 0.03 -0.08 -0.04 73 1 0.05 -0.02 0.01 0.01 -0.01 -0.00 -0.02 0.14 0.12 74 7 -0.00 -0.01 0.00 -0.00 -0.04 0.03 -0.00 -0.01 0.01 75 6 -0.00 0.01 -0.01 -0.00 0.11 -0.07 -0.01 0.04 -0.02 76 6 -0.00 -0.01 0.00 -0.00 -0.05 0.03 -0.01 -0.02 0.01 77 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 78 6 0.00 -0.01 0.00 0.00 -0.07 0.04 0.01 -0.03 0.01 79 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 80 6 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.00 -0.02 0.01 81 6 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.00 -0.00 0.01 82 6 -0.00 0.02 -0.01 -0.00 0.10 -0.06 -0.01 0.02 -0.01 83 6 -0.00 -0.01 0.00 -0.00 -0.05 0.03 -0.01 -0.01 0.01 84 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 85 6 0.00 -0.01 0.01 0.00 -0.06 0.04 0.01 -0.01 0.01 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.05 -0.03 0.01 0.26 -0.17 0.00 0.04 -0.03 88 1 -0.00 0.05 -0.03 -0.00 0.28 -0.17 0.00 0.06 -0.02 89 1 -0.00 0.05 -0.03 -0.00 0.29 -0.18 -0.00 0.06 -0.05 90 1 -0.00 0.01 -0.00 -0.00 0.06 -0.03 -0.00 0.03 -0.00 91 1 0.00 0.02 -0.02 0.00 0.29 -0.18 0.00 0.11 -0.07 92 1 -0.00 0.02 -0.02 -0.00 0.30 -0.19 0.00 0.10 -0.08 93 1 0.00 0.03 -0.02 0.01 0.31 -0.19 0.00 0.11 -0.06 94 1 -0.00 0.01 -0.01 -0.00 0.07 -0.04 -0.01 0.00 -0.01 106 107 108 A A A Frequencies -- 782.1696 783.3364 788.4639 Red. masses -- 6.0193 6.2773 2.7767 Frc consts -- 2.1697 2.2695 1.0170 IR Inten -- 2.8774 8.9818 0.5770 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.01 0.02 0.18 -0.01 -0.01 0.00 -0.00 2 6 0.10 -0.03 0.00 -0.03 0.12 -0.03 -0.01 0.00 0.00 3 6 0.09 0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.00 4 6 0.08 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 5 6 0.07 -0.02 0.01 0.05 0.02 -0.00 -0.00 0.00 -0.00 6 6 0.07 -0.02 0.00 0.07 0.12 -0.05 -0.01 0.00 -0.00 7 7 -0.02 -0.00 0.01 -0.04 -0.01 0.04 0.00 0.00 -0.00 8 6 -0.04 0.06 -0.02 0.06 -0.08 0.01 -0.00 -0.00 0.00 9 6 -0.03 0.07 -0.02 0.03 -0.09 0.01 0.00 -0.00 0.00 10 6 0.03 0.01 0.09 -0.05 -0.02 -0.13 -0.00 -0.00 -0.00 11 6 0.01 -0.10 -0.05 -0.02 0.13 0.07 0.00 0.00 0.00 12 6 -0.01 -0.06 -0.04 0.02 0.04 0.06 -0.00 0.00 0.00 13 6 -0.01 0.02 -0.05 0.03 -0.03 0.07 0.01 0.00 -0.00 14 6 -0.02 0.04 0.04 -0.01 -0.05 -0.03 -0.01 -0.00 0.00 15 6 -0.02 0.07 -0.02 0.05 -0.07 -0.00 0.01 -0.00 -0.00 16 6 -0.03 0.07 -0.02 0.03 -0.09 0.01 0.00 -0.00 0.00 17 6 -0.01 -0.05 -0.09 0.02 0.06 0.09 0.00 0.00 0.00 18 6 0.06 -0.06 0.09 -0.08 0.05 -0.09 -0.00 0.00 -0.00 19 6 0.03 -0.00 0.05 -0.04 0.03 -0.07 0.00 -0.00 -0.00 20 1 0.02 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 -0.00 21 1 0.04 0.04 0.15 -0.02 -0.05 -0.19 -0.01 -0.00 -0.00 22 1 -0.06 -0.04 -0.09 0.07 0.05 0.08 -0.01 -0.00 0.01 23 1 -0.03 0.07 0.11 -0.04 -0.11 -0.11 -0.02 -0.01 0.00 24 1 0.01 -0.01 0.02 0.01 -0.03 -0.06 -0.01 -0.01 0.01 25 1 -0.01 -0.05 -0.16 0.06 0.09 0.17 0.00 0.00 0.00 26 1 0.07 0.05 0.06 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-0.16 0.05 45 1 -0.01 -0.08 -0.12 -0.01 -0.02 -0.03 -0.00 -0.23 0.10 46 1 -0.06 -0.00 0.18 -0.01 0.00 0.04 0.00 -0.47 0.17 47 1 0.01 -0.01 0.05 0.00 -0.01 0.01 -0.00 -0.26 0.10 48 1 0.02 -0.05 -0.21 0.00 -0.01 -0.04 0.00 0.17 -0.05 49 1 -0.02 0.09 0.13 -0.00 0.01 0.03 0.00 0.23 -0.10 50 1 -0.05 -0.00 -0.18 -0.01 0.01 -0.04 0.01 0.47 -0.17 51 6 -0.06 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.00 52 7 -0.01 0.04 -0.01 0.02 -0.04 0.01 0.00 -0.00 0.00 53 7 -0.03 0.01 -0.03 0.02 -0.01 0.03 0.00 -0.00 0.00 54 6 0.00 -0.04 0.01 -0.07 -0.09 -0.01 0.00 0.00 0.00 55 6 -0.02 -0.02 0.01 -0.05 -0.13 0.01 0.00 0.00 -0.00 56 6 -0.01 0.03 0.05 -0.04 0.08 0.12 0.00 -0.00 -0.00 57 6 0.02 0.03 -0.04 0.11 0.07 -0.12 -0.00 -0.00 0.00 58 6 0.01 -0.01 -0.02 0.05 0.04 -0.09 0.00 0.00 0.00 59 6 -0.02 -0.02 -0.03 0.04 -0.07 -0.04 -0.01 0.00 -0.00 60 6 0.01 0.00 0.02 -0.06 -0.03 0.07 0.01 -0.00 0.00 61 6 -0.01 -0.02 0.01 -0.05 -0.11 0.03 -0.00 0.00 -0.00 62 6 -0.02 -0.03 0.02 -0.05 -0.12 0.02 0.00 0.00 -0.00 63 6 0.00 -0.00 -0.03 0.08 -0.02 -0.15 -0.00 0.00 0.00 64 6 0.00 0.03 0.01 0.02 0.18 0.09 0.00 -0.00 -0.00 65 6 0.00 0.04 0.01 -0.02 0.07 0.08 -0.00 -0.00 -0.00 66 1 0.02 0.03 0.01 0.04 -0.03 -0.04 -0.01 0.00 -0.01 67 1 0.02 -0.00 0.08 -0.09 0.11 0.22 -0.00 -0.00 -0.00 68 1 0.05 -0.01 -0.00 0.03 -0.08 -0.17 0.00 -0.00 0.00 69 1 -0.00 -0.02 0.07 -0.13 0.02 0.17 0.01 -0.00 0.00 70 1 0.03 -0.02 0.05 -0.09 0.08 -0.03 0.01 -0.00 0.00 71 1 0.04 -0.02 -0.06 0.03 -0.06 -0.25 -0.01 0.00 0.00 72 1 -0.02 0.01 0.06 -0.06 0.05 0.13 -0.01 0.00 -0.01 73 1 -0.02 -0.01 -0.06 0.10 -0.17 -0.13 -0.01 0.01 -0.00 74 7 -0.01 0.01 -0.02 -0.00 -0.03 0.06 -0.00 -0.00 0.00 75 6 -0.10 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.00 0.00 76 6 -0.10 0.01 -0.00 -0.03 -0.01 -0.02 0.01 -0.00 -0.00 77 6 0.04 0.06 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 78 6 0.11 -0.05 -0.09 0.01 -0.01 -0.00 -0.01 0.00 0.01 79 6 0.04 -0.05 -0.06 0.05 -0.01 -0.01 -0.00 0.00 0.00 80 6 -0.05 -0.01 -0.06 0.02 -0.00 0.00 0.00 0.00 0.00 81 6 -0.03 0.02 0.05 -0.03 0.01 0.02 0.00 -0.00 -0.00 82 6 -0.09 0.01 0.01 -0.03 0.01 -0.02 0.01 0.00 -0.00 83 6 -0.11 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 84 6 0.02 -0.06 -0.10 0.01 -0.03 -0.05 -0.00 0.00 0.01 85 6 0.11 0.05 0.07 0.04 0.01 0.03 -0.01 -0.00 -0.00 86 6 0.06 0.04 0.06 -0.03 0.01 0.02 -0.00 -0.00 -0.00 87 1 0.03 -0.00 -0.03 -0.05 0.01 -0.06 0.00 0.00 0.00 88 1 0.01 0.10 0.18 0.02 0.06 0.02 -0.00 -0.01 -0.01 89 1 -0.01 -0.08 -0.10 -0.03 -0.01 -0.07 0.00 0.00 0.01 90 1 -0.06 0.06 0.16 0.00 0.00 0.03 0.00 -0.01 -0.01 91 1 0.01 0.02 0.04 0.05 0.01 -0.05 0.00 -0.00 -0.00 92 1 0.01 -0.07 -0.20 -0.02 0.01 -0.05 -0.00 0.01 0.01 93 1 -0.01 0.10 0.10 0.02 0.01 -0.02 0.00 -0.00 -0.01 94 1 -0.06 -0.05 -0.15 -0.03 -0.02 -0.04 0.00 0.01 0.01 109 110 111 A A A Frequencies -- 792.3140 793.1368 795.6300 Red. masses -- 3.1348 2.8185 6.4364 Frc consts -- 1.1595 1.0446 2.4006 IR Inten -- 6.8615 1.2676 9.6682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.01 0.00 -0.00 -0.14 0.02 2 6 0.06 -0.01 -0.00 -0.00 -0.01 -0.01 0.19 -0.05 0.02 3 6 0.06 0.04 0.00 0.00 -0.00 0.01 0.17 0.11 -0.03 4 6 0.00 0.06 -0.03 0.01 -0.01 0.00 -0.01 0.22 -0.06 5 6 -0.05 0.04 -0.00 0.01 -0.01 -0.00 -0.18 0.11 -0.03 6 6 -0.06 -0.01 0.00 0.01 -0.01 0.01 -0.20 -0.05 0.03 7 7 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.06 0.03 -0.08 8 6 0.09 0.03 -0.04 0.06 0.03 -0.04 -0.06 -0.04 0.05 9 6 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.04 -0.02 0.02 10 6 0.07 0.03 -0.04 0.06 0.02 -0.02 -0.05 -0.02 0.01 11 6 -0.03 0.00 0.02 -0.02 -0.02 0.01 0.02 0.04 0.00 12 6 0.03 0.03 -0.02 0.02 0.01 -0.02 -0.03 0.03 0.02 13 6 -0.15 -0.05 0.08 -0.12 -0.04 0.05 0.10 0.04 -0.04 14 6 0.15 0.03 -0.08 0.11 0.04 -0.05 -0.06 -0.08 0.02 15 6 -0.08 -0.04 0.04 -0.06 -0.01 0.02 0.05 -0.03 0.00 16 6 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.03 17 6 -0.07 -0.01 0.05 -0.05 -0.03 0.01 0.05 0.06 0.05 18 6 0.02 0.03 -0.04 0.03 0.00 0.00 -0.05 0.03 -0.05 19 6 -0.03 -0.02 0.01 -0.02 -0.00 0.01 0.02 -0.04 -0.03 20 1 -0.17 -0.07 0.11 -0.13 -0.04 0.06 0.12 -0.01 0.03 21 1 0.11 0.05 -0.08 0.10 0.04 -0.02 -0.11 -0.03 -0.04 22 1 0.20 0.07 -0.06 0.13 0.05 -0.08 -0.07 -0.04 0.15 23 1 0.34 0.12 -0.14 0.25 0.09 -0.08 -0.18 -0.08 0.03 24 1 0.13 0.06 -0.07 0.11 0.04 -0.05 -0.12 -0.01 0.06 25 1 -0.18 -0.06 0.12 -0.13 -0.05 0.05 0.11 0.05 0.01 26 1 -0.22 -0.07 0.11 -0.15 -0.04 0.09 0.10 0.04 -0.07 27 1 -0.30 -0.11 0.18 -0.23 -0.08 0.10 0.22 0.06 -0.03 28 6 0.04 -0.03 0.00 -0.00 0.00 0.00 0.14 -0.09 0.02 29 7 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 30 7 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.09 0.06 31 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 32 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 33 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 34 6 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 35 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 37 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 38 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.02 39 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 40 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 41 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 42 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 43 1 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.02 0.05 -0.04 44 1 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 0.04 -0.02 45 1 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.02 -0.02 46 1 -0.00 -0.02 0.01 -0.00 -0.02 0.02 0.01 -0.04 0.01 47 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.03 0.05 -0.04 48 1 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.00 49 1 0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 0.01 -0.03 50 1 -0.00 -0.01 -0.00 -0.00 0.02 -0.02 -0.01 -0.04 0.02 51 6 -0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.13 -0.09 0.02 52 7 0.01 0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 0.00 53 7 -0.02 0.01 -0.02 0.00 0.00 -0.00 -0.05 0.03 -0.08 54 6 0.06 -0.04 0.03 -0.09 0.04 -0.04 -0.05 -0.02 0.00 55 6 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 0.03 56 6 0.05 -0.00 0.05 -0.07 0.03 -0.03 -0.05 0.05 0.05 57 6 -0.01 0.02 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-0.00 -0.01 -0.05 0.04 76 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 77 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.05 78 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 79 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 80 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.07 -0.06 81 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.03 -0.06 0.02 82 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 83 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 84 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.02 85 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 86 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.04 0.00 -0.01 87 1 0.01 0.01 0.00 0.00 -0.01 0.01 0.05 0.07 -0.00 88 1 -0.00 -0.03 0.02 -0.00 -0.00 0.01 -0.02 -0.08 0.03 89 1 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.03 -0.07 0.10 90 1 -0.01 -0.03 0.02 -0.00 0.02 -0.00 -0.01 -0.12 0.08 91 1 -0.01 -0.01 0.02 0.00 -0.00 0.00 -0.05 -0.06 0.09 92 1 0.01 0.02 -0.01 -0.00 -0.02 0.00 0.02 0.07 -0.05 93 1 -0.01 0.03 -0.01 -0.00 -0.01 0.01 -0.02 0.11 -0.02 94 1 0.00 0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.18 -0.07 112 113 114 A A A Frequencies -- 797.2657 807.5765 837.3000 Red. masses -- 2.9332 9.4409 7.4370 Frc consts -- 1.0985 3.6277 3.0719 IR Inten -- 2.0453 9.6659 1.3268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 0.00 -0.04 -0.28 0.30 -0.00 -0.00 2 6 0.04 -0.01 0.01 0.03 0.04 0.30 0.07 -0.15 0.02 3 6 0.04 0.02 -0.00 0.03 -0.08 -0.29 -0.05 -0.08 0.03 4 6 0.01 0.04 -0.02 0.00 0.05 0.34 -0.20 0.00 -0.00 5 6 -0.03 0.02 -0.00 -0.02 -0.09 -0.30 -0.04 0.09 -0.03 6 6 -0.04 -0.01 -0.00 -0.02 0.05 0.30 0.07 0.15 -0.02 7 7 0.01 0.01 -0.01 0.05 0.04 0.06 -0.01 0.06 -0.01 8 6 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 9 6 0.00 -0.00 0.00 -0.02 -0.01 -0.04 0.01 -0.03 -0.01 10 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 11 6 0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 0.05 0.02 12 6 -0.00 0.00 0.00 0.04 -0.06 0.03 0.02 -0.03 0.03 13 6 0.01 0.00 -0.01 0.02 -0.04 0.04 0.02 -0.03 0.03 14 6 -0.00 -0.01 0.00 0.00 0.05 0.00 0.02 -0.03 -0.01 15 6 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.00 16 6 0.00 0.00 0.01 -0.00 -0.03 -0.04 0.02 -0.02 0.00 17 6 0.01 0.01 0.01 -0.02 -0.04 -0.05 0.00 0.02 0.04 18 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.02 -0.04 19 6 0.00 -0.01 -0.00 -0.03 0.07 -0.00 -0.00 -0.03 -0.01 20 1 0.01 -0.01 0.02 -0.07 0.06 -0.07 0.06 -0.01 0.02 21 1 -0.02 -0.00 -0.00 0.03 -0.01 0.01 0.03 0.02 -0.07 22 1 -0.01 -0.01 0.02 -0.02 0.02 -0.09 0.02 0.01 0.04 23 1 -0.01 -0.00 0.00 0.05 -0.01 -0.01 -0.04 -0.04 -0.01 24 1 -0.01 0.01 0.01 0.02 -0.11 -0.05 0.02 -0.07 -0.04 25 1 0.01 0.01 -0.00 -0.02 0.03 0.02 0.00 0.04 0.04 26 1 0.01 0.01 -0.00 -0.03 -0.08 -0.05 -0.02 -0.05 -0.05 27 1 0.02 0.01 -0.00 -0.03 0.01 -0.02 0.01 0.01 0.04 28 6 0.03 -0.02 0.00 0.01 0.04 0.07 -0.05 -0.02 0.01 29 7 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.05 0.02 30 7 0.00 -0.02 0.01 0.00 0.05 0.09 -0.12 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.03 0.00 0.01 32 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.05 0.06 -0.01 -0.02 33 6 0.00 0.00 0.00 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70 1 -0.01 -0.01 0.01 0.05 0.07 -0.07 0.05 0.02 -0.03 71 1 -0.00 0.00 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.06 72 1 -0.01 -0.00 0.02 0.02 0.03 -0.08 0.03 -0.00 -0.04 73 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.00 -0.03 0.03 0.02 74 7 0.00 0.01 -0.01 0.00 -0.06 -0.06 0.18 0.00 -0.00 75 6 -0.00 0.10 -0.06 -0.02 0.01 0.01 -0.04 -0.00 -0.02 76 6 0.00 -0.01 0.01 0.01 0.03 0.03 -0.08 0.01 0.02 77 6 0.00 0.10 -0.05 0.02 0.04 0.05 0.05 0.08 0.12 78 6 0.00 -0.03 0.01 0.03 -0.02 -0.02 0.12 -0.06 -0.09 79 6 -0.01 0.04 -0.03 -0.07 -0.01 -0.01 -0.10 -0.03 -0.05 80 6 0.00 -0.18 0.12 -0.05 -0.01 -0.02 -0.10 -0.03 -0.04 81 6 0.01 0.19 -0.12 0.04 -0.00 -0.02 -0.10 0.04 0.05 82 6 -0.00 -0.11 0.07 0.01 0.00 0.01 -0.04 0.00 0.02 83 6 -0.00 0.02 -0.01 -0.02 0.03 0.03 -0.08 -0.01 -0.02 84 6 -0.00 -0.09 0.06 -0.01 0.03 0.05 0.04 -0.09 -0.13 85 6 -0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.12 0.06 0.09 86 6 0.01 -0.04 0.03 0.07 -0.01 -0.01 -0.09 0.03 0.05 87 1 0.01 -0.16 0.11 0.09 0.05 0.04 -0.16 -0.08 -0.10 88 1 -0.01 0.23 -0.15 -0.03 0.03 -0.02 0.08 0.08 0.13 89 1 0.00 0.27 -0.17 0.04 0.05 0.05 -0.06 -0.09 -0.16 90 1 -0.00 0.38 -0.22 -0.02 0.00 0.03 -0.03 0.09 0.10 91 1 -0.01 0.15 -0.09 -0.09 0.07 0.04 -0.15 0.09 0.10 92 1 -0.00 -0.25 0.15 0.03 0.01 -0.04 0.07 -0.07 -0.14 93 1 -0.01 -0.27 0.18 -0.04 0.04 0.07 -0.05 0.08 0.16 94 1 0.00 -0.39 0.21 0.02 -0.02 0.03 -0.04 -0.09 -0.09 115 116 117 A A A Frequencies -- 861.9566 868.3330 868.5528 Red. masses -- 1.3778 1.4375 1.5334 Frc consts -- 0.6031 0.6386 0.6815 IR Inten -- 0.6894 1.4741 1.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 13 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.03 0.01 -0.01 15 6 -0.00 -0.00 0.00 0.05 0.02 -0.02 -0.03 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.08 -0.03 0.04 0.05 0.02 -0.02 17 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.02 0.01 -0.01 18 6 -0.00 -0.00 0.00 0.04 0.02 -0.02 -0.02 -0.01 0.01 19 6 -0.00 -0.00 0.00 0.07 0.02 -0.03 -0.04 -0.01 0.02 20 1 0.01 0.00 -0.01 -0.36 -0.13 0.19 0.21 0.07 -0.11 21 1 0.01 0.00 -0.00 -0.30 -0.09 0.13 0.18 0.06 -0.08 22 1 -0.01 -0.00 0.00 0.20 0.08 -0.10 -0.11 -0.05 0.06 23 1 -0.02 -0.01 0.01 0.47 0.17 -0.17 -0.28 -0.10 0.10 24 1 0.02 0.01 -0.01 -0.17 -0.06 0.09 0.08 0.03 -0.04 25 1 0.02 0.01 -0.01 -0.08 -0.03 0.05 0.03 0.01 -0.02 26 1 -0.01 -0.00 0.00 0.12 0.04 -0.07 -0.06 -0.02 0.03 27 1 -0.02 -0.01 0.01 0.18 0.06 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-0.00 0.00 -0.00 0.00 83 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 84 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 85 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 86 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 87 1 0.00 0.00 -0.00 -0.00 -0.05 0.03 0.00 0.04 -0.02 88 1 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.00 0.03 -0.02 89 1 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.02 0.01 90 1 0.00 -0.00 0.00 -0.00 0.06 -0.03 0.00 -0.04 0.02 91 1 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 94 1 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 869.5951 875.0986 876.4623 Red. masses -- 1.3577 1.3885 1.4615 Frc consts -- 0.6049 0.6265 0.6615 IR Inten -- 2.5615 6.0555 1.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 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-0.01 0.01 0.05 -0.02 0.02 59 6 -0.02 0.01 -0.01 -0.04 0.02 -0.02 -0.05 0.02 -0.03 60 6 -0.02 0.01 -0.01 0.04 -0.01 0.02 0.05 -0.02 0.03 61 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.04 0.02 -0.02 62 6 -0.06 0.02 -0.03 0.04 -0.01 0.02 0.05 -0.02 0.03 63 6 -0.03 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 64 6 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.02 65 6 0.05 -0.02 0.03 -0.04 0.01 -0.02 -0.05 0.02 -0.03 66 1 -0.31 0.12 -0.17 0.18 -0.07 0.10 0.25 -0.09 0.13 67 1 -0.20 0.07 -0.11 0.16 -0.06 0.08 0.22 -0.08 0.11 68 1 0.19 -0.07 0.11 -0.10 0.04 -0.05 -0.14 0.05 -0.07 69 1 0.35 -0.13 0.18 -0.22 0.08 -0.11 -0.31 0.12 -0.16 70 1 -0.34 0.12 -0.17 -0.14 0.06 -0.08 -0.23 0.08 -0.12 71 1 -0.23 0.08 -0.10 -0.14 0.05 -0.06 -0.21 0.08 -0.10 72 1 0.21 -0.09 0.10 0.08 -0.03 0.04 0.13 -0.05 0.06 73 1 0.41 -0.16 0.15 0.20 -0.08 0.08 0.31 -0.12 0.12 74 7 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 75 6 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.02 0.01 76 6 -0.00 -0.00 0.00 -0.00 -0.05 0.03 0.00 0.03 -0.02 77 6 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 0.03 -0.01 78 6 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.02 0.01 79 6 -0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.00 -0.03 0.02 80 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.01 81 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 82 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.02 0.01 83 6 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.00 0.03 -0.02 84 6 0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.00 0.03 -0.02 85 6 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.02 0.01 86 6 -0.00 -0.00 0.00 0.00 0.05 -0.03 -0.00 -0.04 0.02 87 1 -0.00 0.01 -0.00 0.00 -0.27 0.18 -0.00 0.21 -0.14 88 1 0.00 0.01 -0.00 -0.00 -0.15 0.10 0.01 0.12 -0.08 89 1 0.00 -0.00 0.00 -0.00 0.19 -0.12 0.00 -0.15 0.10 90 1 -0.00 -0.01 0.01 -0.00 0.31 -0.17 -0.00 -0.23 0.13 91 1 -0.00 -0.03 0.02 0.00 -0.28 0.19 -0.00 0.20 -0.13 92 1 -0.00 -0.02 0.01 0.01 -0.17 0.10 -0.01 0.11 -0.07 93 1 -0.00 0.01 -0.00 0.00 0.20 -0.12 -0.00 -0.14 0.09 94 1 -0.00 0.05 -0.03 -0.01 0.34 -0.18 0.00 -0.22 0.11 121 122 123 A A A Frequencies -- 878.2415 881.2929 920.3140 Red. masses -- 1.4709 1.4879 7.6502 Frc consts -- 0.6684 0.6809 3.8176 IR Inten -- 1.2583 1.3470 9.8029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.08 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.08 -0.03 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.14 0.01 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.20 -0.13 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.14 0.01 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 -0.03 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.01 0.15 8 6 0.05 0.02 -0.03 -0.01 -0.00 0.01 -0.00 0.02 0.02 9 6 -0.08 -0.03 0.04 0.01 0.00 -0.01 -0.03 0.02 -0.05 10 6 -0.04 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.05 11 6 0.05 0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.01 -0.00 12 6 0.08 0.03 -0.04 -0.01 -0.01 0.01 0.02 -0.03 0.01 13 6 -0.07 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 14 6 0.05 0.02 -0.02 -0.01 -0.00 0.01 -0.01 0.05 0.01 15 6 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.03 -0.03 0.07 16 6 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.04 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.11 18 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.02 -0.02 0.04 19 6 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.04 0.12 -0.01 20 1 0.10 0.04 -0.05 -0.05 -0.02 0.03 -0.09 0.11 -0.12 21 1 0.14 0.04 -0.06 -0.05 -0.01 0.02 0.02 -0.01 0.04 22 1 -0.04 -0.02 0.02 0.03 0.01 -0.01 -0.06 0.01 -0.16 23 1 -0.17 -0.06 0.06 0.07 0.02 -0.03 -0.01 -0.02 -0.04 24 1 -0.42 -0.14 0.22 0.07 0.02 -0.04 0.02 -0.04 0.01 25 1 -0.33 -0.12 0.18 0.06 0.02 -0.03 0.01 -0.02 0.02 26 1 0.27 0.09 -0.14 -0.05 -0.02 0.02 0.00 -0.07 -0.05 27 1 0.50 0.18 -0.25 -0.09 -0.03 0.05 -0.04 0.01 -0.08 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.08 0.00 29 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.06 0.02 30 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.14 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.04 32 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.08 34 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 35 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.00 0.01 36 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 38 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.04 39 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.08 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 42 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.00 0.01 43 1 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.09 -0.00 -0.05 44 1 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 45 1 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.05 -0.05 -0.09 46 1 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.05 47 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 0.00 -0.04 48 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.05 -0.08 50 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.06 51 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.08 0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.06 0.02 53 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.02 0.15 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.07 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.04 56 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 -0.12 57 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.04 58 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.05 0.12 0.00 59 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.05 0.01 60 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 61 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 62 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 -0.05 63 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.05 64 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 65 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.01 66 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.03 0.01 67 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.01 68 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.07 -0.05 69 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.08 70 1 0.01 -0.01 0.01 0.03 -0.01 0.02 0.08 0.13 -0.13 71 1 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.04 72 1 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.09 0.00 -0.15 73 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.02 -0.05 74 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.15 0.22 75 6 -0.00 0.01 -0.01 -0.00 0.04 -0.03 -0.05 0.03 0.07 76 6 0.00 -0.01 0.01 -0.00 -0.06 0.04 -0.04 -0.04 -0.06 77 6 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 -0.08 -0.13 78 6 0.00 0.01 -0.00 0.01 0.03 -0.02 -0.02 0.01 0.02 79 6 0.00 0.01 -0.01 -0.00 0.06 -0.04 0.13 0.01 0.01 80 6 -0.00 -0.01 0.01 -0.00 -0.06 0.04 0.04 0.01 0.01 81 6 0.00 0.01 -0.01 -0.00 0.06 -0.04 -0.03 0.01 0.01 82 6 0.00 -0.01 0.01 0.00 -0.04 0.03 0.06 0.03 0.06 83 6 -0.00 0.01 -0.01 -0.00 0.06 -0.04 0.04 -0.04 -0.06 84 6 -0.00 0.01 -0.00 0.00 0.03 -0.02 0.01 -0.08 -0.13 85 6 0.00 -0.01 0.00 0.01 -0.03 0.03 0.02 0.01 0.02 86 6 0.00 -0.01 0.01 -0.00 -0.06 0.04 -0.13 0.01 0.03 87 1 0.00 0.06 -0.04 -0.00 0.30 -0.20 -0.17 -0.01 -0.08 88 1 0.00 0.05 -0.03 0.01 0.24 -0.15 -0.00 0.02 0.04 89 1 0.00 -0.04 0.03 0.00 -0.21 0.13 -0.10 -0.12 -0.14 90 1 -0.00 -0.08 0.05 -0.00 -0.38 0.22 0.03 -0.07 -0.09 91 1 0.00 -0.05 0.03 -0.00 -0.29 0.20 0.16 -0.06 -0.06 92 1 -0.00 -0.04 0.03 0.01 -0.24 0.15 0.01 0.02 0.04 93 1 0.00 0.03 -0.02 0.00 0.20 -0.12 0.09 -0.08 -0.18 94 1 0.00 0.07 -0.04 -0.01 0.39 -0.20 -0.04 -0.05 -0.10 124 125 126 A A A Frequencies -- 927.6692 930.4142 935.1957 Red. masses -- 7.5657 7.3056 7.3334 Frc consts -- 3.8360 3.7261 3.7788 IR Inten -- 0.1556 0.5593 0.0384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.04 0.00 -0.01 0.00 0.05 0.05 2 6 -0.07 -0.16 0.10 0.06 0.09 0.12 -0.06 0.02 -0.00 3 6 0.01 -0.01 -0.02 0.00 -0.01 -0.04 -0.06 0.01 0.06 4 6 0.16 -0.01 0.01 -0.11 0.00 0.00 0.00 -0.05 -0.21 5 6 0.01 0.00 0.02 0.00 0.01 0.04 0.06 0.01 0.06 6 6 -0.07 0.16 -0.10 0.06 -0.10 -0.11 0.06 0.02 -0.01 7 7 -0.05 0.25 0.08 0.13 0.00 0.24 -0.03 -0.03 -0.04 8 6 -0.00 0.10 0.06 -0.00 0.05 0.05 0.00 -0.02 -0.02 9 6 0.00 -0.05 -0.02 -0.05 0.04 -0.07 0.01 -0.00 0.01 10 6 -0.07 -0.03 -0.16 -0.04 -0.03 -0.10 0.02 0.01 0.03 11 6 -0.01 0.08 0.04 0.01 -0.01 0.00 -0.00 -0.01 -0.00 12 6 0.09 -0.15 0.06 0.03 -0.06 0.03 -0.02 0.03 -0.01 13 6 0.04 -0.05 0.04 0.01 -0.00 0.00 -0.00 0.01 -0.00 14 6 0.01 -0.04 -0.01 -0.01 0.06 0.01 0.00 -0.01 -0.00 15 6 -0.01 0.01 -0.01 0.06 -0.04 0.11 -0.01 0.01 -0.02 16 6 0.02 -0.08 -0.02 -0.02 -0.03 -0.05 -0.00 0.01 0.01 17 6 0.00 0.02 0.01 -0.04 -0.09 -0.17 0.01 0.01 0.03 18 6 -0.03 0.04 -0.04 0.03 -0.02 0.05 -0.00 -0.00 -0.00 19 6 0.01 -0.04 0.00 -0.07 0.17 -0.01 0.01 -0.02 0.00 20 1 0.06 -0.03 0.08 -0.11 0.17 -0.17 0.02 -0.02 0.01 21 1 -0.03 0.06 -0.03 0.02 -0.00 0.06 -0.00 -0.01 -0.01 22 1 -0.03 0.03 0.00 -0.12 0.00 -0.22 0.01 -0.01 0.04 23 1 -0.01 -0.09 -0.08 -0.01 -0.04 -0.08 0.00 0.02 0.02 24 1 0.04 -0.27 -0.08 0.05 -0.07 0.00 -0.00 0.05 0.00 25 1 -0.01 0.08 0.04 0.02 -0.03 0.03 -0.01 -0.00 -0.01 26 1 -0.04 -0.12 -0.16 -0.02 -0.13 -0.09 -0.00 0.03 0.04 27 1 0.01 -0.03 -0.01 -0.06 0.01 -0.12 0.02 0.01 0.02 28 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.02 29 7 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 30 7 0.19 -0.00 -0.01 -0.13 -0.00 -0.00 -0.00 0.15 0.33 31 6 0.04 -0.02 -0.04 -0.03 0.01 0.02 -0.09 0.04 0.11 32 6 -0.05 0.00 -0.00 0.04 0.00 0.00 -0.06 -0.04 -0.09 33 6 0.02 0.03 0.08 -0.01 -0.02 -0.05 -0.03 -0.07 -0.21 34 6 0.05 -0.02 -0.04 -0.04 0.01 0.03 -0.01 0.01 0.03 35 6 -0.10 -0.01 -0.02 0.07 0.00 0.01 0.18 0.01 0.04 36 6 -0.05 -0.01 -0.02 0.03 0.00 0.01 0.04 0.01 0.02 37 6 -0.04 0.01 0.02 0.03 -0.01 -0.01 -0.04 0.01 0.02 38 6 0.04 0.01 0.03 -0.03 -0.01 -0.03 0.09 0.04 0.12 39 6 -0.05 0.00 0.00 0.04 -0.00 -0.00 0.06 -0.04 -0.09 40 6 0.02 -0.03 -0.07 -0.02 0.02 0.05 0.03 -0.07 -0.21 41 6 0.05 0.01 0.04 -0.04 -0.01 -0.03 0.01 0.01 0.03 42 6 -0.09 0.01 0.01 0.07 -0.01 -0.01 -0.18 0.01 0.03 43 1 -0.13 -0.05 -0.09 0.09 0.03 0.07 -0.23 -0.00 -0.11 44 1 0.06 0.01 0.03 -0.04 -0.01 -0.02 -0.02 0.01 0.06 45 1 -0.00 -0.02 -0.08 0.00 0.01 0.06 -0.13 -0.13 -0.24 46 1 -0.04 0.02 0.03 0.03 -0.01 -0.02 0.05 -0.04 -0.16 47 1 -0.14 0.05 0.10 0.09 -0.03 -0.07 0.23 -0.00 -0.10 48 1 0.06 -0.01 -0.03 -0.04 0.01 0.02 0.02 0.01 0.06 49 1 -0.01 0.02 0.09 0.00 -0.01 -0.06 0.13 -0.12 -0.24 50 1 -0.04 -0.01 -0.02 0.03 0.01 0.02 -0.05 -0.04 -0.16 51 6 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.02 52 7 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.01 53 7 -0.04 -0.24 -0.10 0.13 0.00 -0.24 0.03 -0.04 -0.05 54 6 -0.01 -0.01 0.00 0.06 0.04 -0.10 0.01 0.01 -0.02 55 6 0.02 0.08 0.02 -0.02 0.03 0.05 -0.00 0.02 0.01 56 6 -0.01 -0.01 -0.00 -0.04 0.09 0.17 -0.01 0.01 0.03 57 6 -0.03 -0.04 0.04 0.03 0.02 -0.05 0.00 -0.00 -0.00 58 6 0.02 0.03 0.00 -0.07 -0.17 -0.00 -0.01 -0.03 -0.00 59 6 0.01 0.04 0.01 -0.01 -0.06 -0.01 -0.00 -0.01 -0.00 60 6 0.04 0.05 -0.04 0.01 0.01 -0.00 0.01 0.01 -0.01 61 6 -0.00 -0.10 -0.06 -0.00 -0.05 -0.05 -0.00 -0.03 -0.02 62 6 0.00 0.04 0.02 -0.05 -0.04 0.07 -0.01 -0.00 0.02 63 6 -0.07 0.03 0.16 -0.04 0.03 0.10 -0.02 0.01 0.04 64 6 -0.01 -0.08 -0.04 0.01 0.01 -0.00 0.00 -0.01 -0.01 65 6 0.09 0.15 -0.06 0.04 0.06 -0.03 0.02 0.03 -0.01 66 1 0.06 0.27 0.10 0.04 0.08 -0.00 0.01 0.06 0.01 67 1 -0.01 -0.08 -0.04 0.02 0.03 -0.03 0.01 -0.00 -0.01 68 1 -0.06 0.13 0.16 -0.01 0.13 0.11 -0.00 0.04 0.05 69 1 0.01 0.03 0.02 -0.06 -0.01 0.12 -0.02 0.00 0.03 70 1 0.03 0.04 -0.09 -0.10 -0.18 0.17 -0.01 -0.03 0.02 71 1 -0.04 -0.06 0.02 0.02 0.01 -0.06 -0.00 -0.01 -0.01 72 1 -0.01 -0.05 0.02 -0.14 -0.00 0.21 -0.03 -0.01 0.04 73 1 -0.00 0.09 0.07 -0.01 0.04 0.09 -0.00 0.02 0.03 74 7 -0.04 0.00 0.00 -0.04 0.01 0.01 -0.00 -0.10 -0.11 75 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.03 -0.02 -0.04 76 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 0.02 0.03 77 6 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 0.05 0.07 78 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 79 6 0.02 -0.00 0.01 0.03 0.00 0.00 -0.07 -0.01 -0.01 80 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 81 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 82 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 -0.04 83 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.02 0.03 84 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.05 0.07 85 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 86 6 0.02 0.00 -0.00 0.02 0.00 -0.01 0.07 -0.01 -0.01 87 1 0.02 -0.00 0.02 0.02 -0.01 0.03 0.09 0.02 0.03 88 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 89 1 -0.00 0.02 0.00 -0.00 0.03 -0.01 0.06 0.05 0.09 90 1 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 0.03 0.05 91 1 0.03 0.01 -0.04 0.04 -0.03 -0.02 -0.09 0.03 0.03 92 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 93 1 -0.00 -0.04 0.00 0.00 -0.00 -0.03 -0.05 0.04 0.10 94 1 0.01 0.00 0.00 0.01 -0.01 -0.00 0.02 0.03 0.05 127 128 129 A A A Frequencies -- 940.5343 949.6577 952.9586 Red. masses -- 7.6148 1.3705 1.3985 Frc consts -- 3.9688 0.7282 0.7483 IR Inten -- 0.9162 6.1522 0.7364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.22 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.01 -0.05 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.03 0.02 0.17 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 -0.08 -0.08 -0.19 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.01 -0.08 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.05 0.03 0.12 -0.00 -0.00 0.00 0.01 0.00 -0.00 11 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.05 0.09 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.04 0.02 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.05 0.04 0.00 0.00 -0.00 -0.02 -0.01 0.01 17 6 0.03 0.06 0.12 -0.00 -0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 19 6 0.04 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 20 1 0.05 -0.11 0.07 -0.01 -0.00 0.00 0.12 0.04 -0.05 21 1 0.01 -0.03 -0.03 0.01 0.00 -0.00 -0.06 -0.02 0.03 22 1 0.09 -0.01 0.16 0.01 0.00 -0.00 -0.08 -0.03 0.04 23 1 -0.00 0.06 0.07 -0.01 -0.00 0.00 0.10 0.03 -0.03 24 1 -0.06 0.13 0.02 -0.02 -0.01 0.01 0.04 0.02 -0.02 25 1 -0.01 0.00 -0.04 0.01 0.00 -0.00 -0.03 -0.01 0.02 26 1 0.04 0.13 0.11 0.02 0.01 -0.01 -0.03 -0.01 0.02 27 1 0.03 0.00 0.09 -0.01 -0.00 0.01 0.04 0.01 -0.02 28 6 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 7 0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.03 0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 0.01 -0.00 32 6 -0.01 -0.00 -0.01 0.00 -0.06 0.02 0.00 -0.06 0.02 33 6 -0.00 -0.01 -0.03 0.00 0.06 -0.02 0.00 0.06 -0.02 34 6 -0.00 0.00 0.00 0.00 0.04 -0.01 -0.00 0.04 -0.01 35 6 0.03 0.00 0.01 -0.00 -0.07 0.03 -0.00 -0.08 0.03 36 6 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.01 37 6 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.04 0.01 38 6 0.01 0.01 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.00 39 6 0.01 -0.00 -0.01 -0.00 -0.06 0.03 0.00 0.05 -0.02 40 6 0.00 -0.01 -0.03 -0.00 0.06 -0.02 -0.00 -0.05 0.02 41 6 0.00 0.00 0.00 0.00 0.04 -0.02 -0.00 -0.03 0.01 42 6 -0.03 0.00 0.00 0.00 -0.08 0.03 0.00 0.07 -0.03 43 1 -0.03 -0.00 -0.01 0.01 0.43 -0.17 -0.00 -0.39 0.15 44 1 -0.00 0.00 0.01 -0.00 -0.23 0.08 0.00 0.18 -0.07 45 1 -0.02 -0.02 -0.03 -0.00 -0.34 0.13 0.00 0.30 -0.11 46 1 0.01 -0.01 -0.02 -0.00 0.34 -0.13 -0.00 -0.28 0.11 47 1 0.03 -0.00 -0.01 -0.00 0.38 -0.15 0.00 0.43 -0.17 48 1 0.00 0.00 0.01 -0.00 -0.20 0.08 -0.00 -0.20 0.08 49 1 0.02 -0.02 -0.03 -0.00 -0.31 0.12 -0.00 -0.33 0.13 50 1 -0.01 -0.01 -0.02 0.00 0.31 -0.12 0.01 0.32 -0.12 51 6 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 52 7 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 53 7 0.07 -0.06 -0.18 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 6 0.04 0.03 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 55 6 -0.01 0.05 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 56 6 -0.02 0.05 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 58 6 -0.04 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 6 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 61 6 -0.00 -0.07 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 62 6 -0.03 -0.01 0.05 -0.00 0.00 -0.00 -0.01 0.00 -0.00 63 6 -0.04 0.02 0.11 0.00 -0.00 0.00 0.01 -0.00 0.00 64 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 0.04 0.08 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.00 66 1 0.06 0.11 0.03 0.02 -0.01 0.01 0.04 -0.02 0.02 67 1 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.02 0.01 -0.01 68 1 -0.04 0.11 0.10 -0.02 0.01 -0.01 -0.03 0.01 -0.02 69 1 -0.03 0.00 0.09 0.01 -0.01 0.01 0.04 -0.01 0.02 70 1 -0.03 -0.11 0.08 0.01 -0.00 0.00 0.03 -0.01 0.01 71 1 -0.01 -0.02 -0.04 -0.01 0.00 -0.00 -0.02 0.01 -0.01 72 1 -0.11 -0.00 0.13 -0.01 0.00 -0.00 -0.02 0.01 -0.01 73 1 0.01 0.04 0.09 0.01 -0.00 0.00 0.02 -0.01 0.01 74 7 0.01 0.15 0.22 -0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 -0.07 0.04 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 77 6 -0.03 -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 -0.00 78 6 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 6 0.13 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 80 6 0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 81 6 -0.03 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 82 6 0.07 0.04 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 6 0.04 -0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 84 6 0.02 -0.09 -0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 85 6 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 86 6 -0.13 0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 1 -0.16 -0.02 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.01 88 1 -0.02 0.02 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.00 89 1 -0.10 -0.10 -0.16 0.00 0.00 -0.00 0.00 -0.01 0.00 90 1 0.04 -0.06 -0.09 -0.00 -0.00 0.00 -0.00 0.01 -0.00 91 1 0.16 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 0.01 -0.00 92 1 0.03 0.02 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 93 1 0.09 -0.09 -0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 94 1 -0.04 -0.06 -0.09 0.00 -0.00 0.00 -0.00 0.01 -0.00 130 131 132 A A A Frequencies -- 953.1405 954.1297 956.7748 Red. masses -- 1.3782 1.3653 1.4589 Frc consts -- 0.7377 0.7323 0.7868 IR Inten -- 7.2208 7.7004 3.6968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 8 6 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 9 6 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 11 6 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 13 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.07 -0.03 0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 6 0.06 0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.04 0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.09 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.52 0.18 -0.21 -0.00 -0.00 0.00 0.03 0.01 -0.00 21 1 -0.28 -0.09 0.12 0.00 0.00 -0.00 -0.01 0.00 0.01 22 1 -0.38 -0.14 0.16 0.00 0.00 -0.00 -0.02 -0.00 0.00 23 1 0.43 0.15 -0.13 -0.00 -0.00 -0.00 0.02 0.00 -0.01 24 1 0.10 0.04 -0.05 -0.00 -0.01 0.00 -0.02 -0.02 0.01 25 1 -0.08 -0.03 0.04 0.00 0.00 -0.00 0.01 0.01 -0.00 26 1 -0.07 -0.02 0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.02 27 1 0.11 0.04 -0.05 -0.01 -0.00 0.00 -0.02 -0.01 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 29 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 30 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 33 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 34 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 35 6 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 36 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 41 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 43 1 0.00 0.10 -0.04 -0.00 0.02 -0.01 -0.01 0.01 -0.00 44 1 -0.00 -0.05 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.08 0.03 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 46 1 -0.00 0.08 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 47 1 -0.00 -0.09 0.03 -0.00 -0.05 0.02 0.01 -0.03 0.01 48 1 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.00 49 1 0.00 0.07 -0.02 0.00 0.04 -0.01 0.00 0.01 -0.01 50 1 -0.00 -0.06 0.03 -0.00 -0.04 0.01 -0.00 -0.02 0.00 51 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 53 7 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.02 0.00 54 6 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 55 6 0.00 0.00 0.00 -0.06 0.03 -0.03 0.03 -0.02 0.02 56 6 -0.00 -0.00 -0.00 0.05 -0.02 0.03 -0.03 0.01 -0.02 57 6 -0.00 -0.00 0.00 0.04 -0.02 0.03 -0.02 0.02 -0.02 58 6 0.00 0.00 0.00 -0.07 0.03 -0.04 0.05 -0.02 0.03 59 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.02 60 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.02 61 6 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.01 0.01 0.01 62 6 0.00 -0.00 0.00 -0.04 0.02 -0.03 -0.06 0.02 -0.03 63 6 -0.00 0.00 0.00 0.04 -0.01 0.02 0.05 -0.02 0.01 64 6 -0.00 -0.00 -0.00 0.03 -0.01 0.02 0.05 -0.01 0.03 65 6 0.00 0.00 0.00 -0.05 0.02 -0.03 -0.08 0.02 -0.04 66 1 -0.01 0.01 -0.00 0.28 -0.11 0.14 0.41 -0.18 0.21 67 1 0.00 -0.00 0.00 -0.18 0.07 -0.10 -0.24 0.10 -0.13 68 1 0.01 -0.00 0.00 -0.20 0.07 -0.11 -0.28 0.10 -0.16 69 1 -0.01 0.00 -0.00 0.26 -0.10 0.13 0.35 -0.14 0.17 70 1 -0.00 0.00 -0.00 0.44 -0.16 0.18 -0.29 0.10 -0.12 71 1 0.00 -0.00 0.00 -0.27 0.09 -0.12 0.16 -0.05 0.07 72 1 0.00 -0.00 0.00 -0.29 0.12 -0.13 0.19 -0.07 0.08 73 1 -0.00 0.00 -0.00 0.38 -0.14 0.12 -0.23 0.08 -0.08 74 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 75 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 76 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 77 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 78 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 79 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 80 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 81 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 82 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 83 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 84 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 85 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 86 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 87 1 -0.00 0.06 -0.03 0.00 0.02 -0.01 -0.01 -0.08 0.05 88 1 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.06 -0.04 89 1 0.00 -0.04 0.02 0.00 -0.01 0.01 -0.00 0.04 -0.03 90 1 -0.00 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.08 0.04 91 1 -0.00 0.01 -0.01 -0.00 0.07 -0.04 0.01 -0.13 0.07 92 1 0.00 -0.01 0.01 -0.00 -0.05 0.03 -0.00 0.09 -0.05 93 1 0.00 -0.01 0.00 -0.00 -0.05 0.03 0.00 0.07 -0.05 94 1 -0.00 0.01 -0.01 -0.00 0.07 -0.04 0.00 -0.12 0.06 133 134 135 A A A Frequencies -- 957.7131 958.3738 959.6735 Red. masses -- 1.3870 3.1817 1.5304 Frc consts -- 0.7495 1.7218 0.8304 IR Inten -- 8.5801 7.4602 0.6649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 0.04 -0.01 -0.00 -0.01 0.00 2 6 0.02 -0.00 -0.00 -0.10 0.01 0.04 0.03 -0.00 -0.01 3 6 0.01 -0.01 0.01 -0.06 0.11 -0.06 0.02 -0.03 0.02 4 6 -0.00 -0.02 -0.00 0.00 0.15 0.02 -0.00 -0.04 -0.00 5 6 -0.01 -0.01 0.01 0.06 0.11 -0.06 -0.02 -0.03 0.02 6 6 -0.01 -0.00 -0.00 0.10 0.01 0.03 -0.03 -0.00 -0.01 7 7 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.01 0.02 0.01 8 6 -0.00 0.00 0.01 0.01 -0.04 -0.03 0.01 0.02 -0.00 9 6 0.01 0.00 -0.01 -0.05 -0.00 0.03 -0.06 -0.02 0.03 10 6 -0.01 -0.00 -0.00 0.06 0.02 0.03 0.04 0.01 -0.04 11 6 -0.01 -0.00 0.01 0.04 -0.01 -0.03 0.05 0.02 -0.03 12 6 0.02 -0.00 -0.00 -0.09 0.03 0.01 -0.07 -0.04 0.05 13 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.03 0.01 -0.01 14 6 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 15 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.00 0.01 0.03 -0.00 0.01 -0.01 -0.01 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 0.00 19 6 0.00 0.00 -0.00 0.02 0.02 -0.01 0.02 0.00 -0.01 20 1 -0.03 -0.01 0.01 -0.14 -0.04 0.03 -0.09 -0.03 0.05 21 1 0.02 0.01 -0.01 0.07 -0.01 -0.02 0.03 0.02 -0.02 22 1 0.01 0.01 -0.01 0.10 0.02 -0.03 0.06 0.03 -0.03 23 1 -0.03 -0.01 0.01 -0.09 -0.00 0.06 -0.06 -0.03 0.01 24 1 -0.08 -0.04 0.04 0.34 0.21 -0.16 0.43 0.13 -0.22 25 1 0.05 0.02 -0.02 -0.21 -0.10 0.11 -0.27 -0.10 0.15 26 1 0.05 0.01 -0.03 -0.21 -0.05 0.17 -0.26 -0.10 0.12 27 1 -0.07 -0.03 0.03 0.30 0.13 -0.13 0.37 0.14 -0.18 28 6 0.00 0.01 -0.00 -0.02 -0.05 0.02 0.00 0.02 -0.00 29 7 0.01 0.01 -0.00 -0.05 -0.07 0.02 0.01 0.02 -0.01 30 7 -0.00 0.00 0.01 0.00 -0.03 -0.04 -0.00 0.01 0.01 31 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 32 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.01 34 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.01 39 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.01 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 43 1 -0.00 -0.00 0.00 0.03 0.02 0.00 -0.01 0.03 -0.01 44 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.02 0.01 45 1 -0.00 -0.00 -0.00 0.02 0.01 0.04 -0.00 -0.02 -0.00 46 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 0.02 -0.01 47 1 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.01 -0.00 -0.00 48 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.00 -0.00 -0.01 50 1 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.01 51 6 -0.00 0.01 -0.00 0.01 -0.05 0.02 -0.00 0.02 -0.01 52 7 -0.01 0.01 -0.00 0.05 -0.07 0.02 -0.01 0.02 -0.01 53 7 0.00 0.01 0.00 -0.01 -0.08 -0.03 0.00 0.02 0.01 54 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 55 6 0.02 -0.01 0.01 0.02 0.02 0.02 0.00 -0.01 -0.00 56 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 58 6 0.02 -0.01 0.01 0.02 0.00 0.01 0.00 -0.00 0.00 59 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 60 6 0.01 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.01 0.01 62 6 -0.01 0.00 -0.00 -0.03 0.02 -0.01 0.00 -0.00 -0.00 63 6 0.01 -0.00 -0.00 -0.01 0.00 0.07 0.01 -0.00 -0.02 64 6 0.01 -0.00 0.01 0.02 -0.03 0.00 -0.00 0.01 0.00 65 6 -0.02 -0.00 -0.00 -0.00 0.06 -0.04 -0.01 -0.02 0.01 66 1 0.06 -0.03 0.03 0.20 0.02 0.12 -0.02 -0.02 -0.01 67 1 -0.04 0.01 -0.02 -0.12 0.02 -0.07 0.01 0.00 0.01 68 1 -0.04 0.01 -0.03 -0.13 0.08 -0.00 0.01 -0.01 -0.01 69 1 0.06 -0.02 0.03 0.16 -0.05 0.10 -0.02 0.00 -0.01 70 1 -0.14 0.04 -0.05 -0.09 0.05 -0.07 -0.03 0.01 -0.00 71 1 0.09 -0.02 0.04 0.05 -0.05 0.03 0.02 0.00 0.01 72 1 0.08 -0.03 0.03 0.05 -0.04 0.04 0.02 -0.00 0.00 73 1 -0.11 0.04 -0.04 -0.09 0.06 0.00 -0.02 0.00 -0.01 74 7 -0.00 -0.00 0.01 -0.00 -0.05 -0.03 -0.00 0.02 0.01 75 6 -0.00 0.02 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.00 76 6 -0.01 -0.05 0.03 0.01 0.01 0.01 -0.00 -0.03 0.02 77 6 -0.00 0.03 -0.03 0.01 0.01 0.03 -0.00 0.01 -0.03 78 6 0.01 0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.03 -0.02 79 6 0.01 -0.06 0.04 -0.03 0.00 -0.01 0.01 -0.04 0.03 80 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 81 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 82 6 0.00 0.02 -0.01 -0.02 -0.00 -0.02 0.01 -0.00 0.01 83 6 0.00 -0.05 0.03 -0.01 -0.02 0.03 0.00 0.02 -0.02 84 6 -0.00 0.03 -0.03 -0.00 0.03 0.02 0.00 -0.02 0.00 85 6 -0.00 0.05 -0.03 -0.00 0.02 -0.02 0.00 -0.02 0.02 86 6 -0.00 -0.06 0.04 0.03 -0.04 0.02 -0.01 0.03 -0.02 87 1 0.00 0.36 -0.22 0.04 0.19 -0.11 -0.01 -0.18 0.11 88 1 -0.01 -0.27 0.17 0.00 -0.13 0.07 0.00 0.12 -0.07 89 1 -0.00 -0.19 0.11 0.02 -0.08 0.09 -0.01 0.08 -0.07 90 1 0.01 0.33 -0.18 -0.00 0.17 -0.07 -0.00 -0.15 0.07 91 1 -0.00 0.34 -0.19 -0.03 -0.03 0.03 0.01 0.24 -0.14 92 1 0.01 -0.24 0.15 -0.01 0.01 -0.02 0.01 -0.16 0.10 93 1 0.00 -0.19 0.10 -0.01 0.04 0.02 0.01 -0.13 0.06 94 1 -0.01 0.31 -0.15 0.01 -0.02 0.03 -0.01 0.20 -0.10 136 137 138 A A A Frequencies -- 960.0334 987.8645 988.7707 Red. masses -- 1.5633 1.3094 1.3014 Frc consts -- 0.8489 0.7529 0.7497 IR Inten -- 0.9034 0.0112 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.02 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.03 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.07 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.04 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.04 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.06 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.21 -0.04 0.11 -0.01 -0.00 0.01 0.01 0.00 -0.00 25 1 0.13 0.04 -0.07 0.02 0.01 -0.01 -0.01 -0.00 0.01 26 1 0.13 0.06 -0.05 -0.02 -0.01 0.01 0.01 0.00 -0.01 27 1 -0.18 -0.06 0.09 0.01 0.00 -0.00 -0.01 -0.00 0.00 28 6 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 30 7 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 32 6 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.04 0.01 33 6 0.00 0.00 0.01 0.00 0.05 -0.02 0.00 0.08 -0.03 34 6 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.00 -0.08 0.03 35 6 -0.01 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.05 -0.02 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 39 6 -0.00 0.00 0.00 -0.00 0.04 -0.01 0.00 -0.02 0.01 40 6 -0.00 0.00 0.01 -0.00 -0.08 0.03 0.00 0.05 -0.02 41 6 0.00 -0.00 -0.00 0.00 0.08 -0.03 -0.00 -0.05 0.02 42 6 0.01 0.00 -0.00 -0.00 -0.05 0.02 0.00 0.03 -0.01 43 1 0.01 -0.01 0.01 0.00 0.31 -0.12 -0.00 -0.20 0.08 44 1 0.00 0.01 -0.01 -0.00 -0.47 0.18 0.00 0.30 -0.12 45 1 0.00 0.01 0.01 0.00 0.47 -0.18 -0.00 -0.30 0.12 46 1 -0.00 -0.01 0.01 -0.00 -0.25 0.10 0.00 0.16 -0.06 47 1 -0.01 -0.00 0.00 -0.00 -0.20 0.08 -0.00 -0.31 0.12 48 1 -0.00 0.00 -0.00 0.00 0.31 -0.12 0.00 0.47 -0.18 49 1 -0.00 0.01 0.01 -0.00 -0.30 0.11 -0.00 -0.47 0.18 50 1 0.00 -0.00 0.01 0.00 0.16 -0.06 0.00 0.24 -0.09 51 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 7 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 7 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 54 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 55 6 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 56 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 57 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 62 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 6 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 64 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 66 1 0.05 0.01 0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.01 67 1 -0.03 0.01 -0.02 0.01 -0.00 0.00 0.02 -0.01 0.01 68 1 -0.04 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 69 1 0.04 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 70 1 -0.07 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 1 0.05 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 73 1 -0.06 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 74 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 78 6 0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 79 6 -0.01 -0.06 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 80 6 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 82 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 83 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 84 6 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 85 6 0.01 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 86 6 0.01 0.06 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 87 1 0.00 -0.34 0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 88 1 0.01 0.23 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.17 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 -0.01 -0.27 0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 1 -0.02 0.35 -0.20 -0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 0.01 -0.23 0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.17 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 1 -0.01 0.30 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 989.9667 991.1683 992.7499 Red. masses -- 1.3069 1.3028 1.2961 Frc consts -- 0.7546 0.7541 0.7526 IR Inten -- 0.1384 0.2205 0.1525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.04 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.08 -0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.09 0.02 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.05 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.32 0.11 -0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.50 -0.20 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.51 0.20 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.30 -0.10 0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 25 1 0.06 0.02 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 26 1 -0.07 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.01 27 1 0.05 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 48 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 49 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 50 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 53 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 55 6 -0.00 -0.00 -0.00 0.04 -0.02 0.02 0.01 -0.00 0.01 56 6 0.00 -0.00 0.00 -0.08 0.03 -0.04 -0.02 0.01 -0.01 57 6 -0.00 0.00 -0.00 0.09 -0.02 0.03 0.02 -0.01 0.01 58 6 0.00 -0.00 0.00 -0.05 0.02 -0.02 -0.01 0.01 -0.01 59 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 60 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 62 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.02 0.02 63 6 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.08 0.03 -0.04 64 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.08 -0.03 0.04 65 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.05 0.02 -0.02 66 1 -0.00 -0.00 -0.00 -0.08 0.03 -0.04 0.29 -0.11 0.16 67 1 0.00 0.00 0.00 0.14 -0.05 0.07 -0.47 0.17 -0.24 68 1 -0.00 0.00 -0.00 -0.14 0.05 -0.08 0.49 -0.18 0.26 69 1 -0.00 -0.00 -0.00 0.09 -0.04 0.05 -0.30 0.12 -0.15 70 1 -0.00 0.00 -0.00 0.28 -0.10 0.16 0.09 -0.03 0.05 71 1 0.00 -0.00 0.00 -0.46 0.20 -0.22 -0.14 0.06 -0.06 72 1 -0.00 0.00 -0.00 0.50 -0.20 0.22 0.15 -0.06 0.06 73 1 0.00 -0.00 0.00 -0.32 0.12 -0.09 -0.09 0.03 -0.02 74 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 78 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 79 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 80 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 82 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 83 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 84 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 85 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 86 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 87 1 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 0.00 -0.04 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.00 89 1 -0.00 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 90 1 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 91 1 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.01 -0.01 92 1 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 -0.02 0.01 93 1 -0.00 -0.00 0.00 -0.00 0.04 -0.03 0.00 0.02 -0.01 94 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 142 143 144 A A A Frequencies -- 993.2045 993.9692 995.0918 Red. masses -- 1.2939 1.2903 1.2883 Frc consts -- 0.7520 0.7511 0.7516 IR Inten -- 0.1839 0.2918 1.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.05 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.08 -0.03 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.08 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.05 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 18 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.05 0.02 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 21 1 -0.07 -0.03 0.03 0.04 0.02 -0.02 0.01 0.00 -0.00 22 1 0.07 0.02 -0.03 -0.04 -0.02 0.02 -0.01 -0.00 0.00 23 1 -0.04 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 24 1 0.29 0.10 -0.17 -0.02 -0.00 0.01 0.01 0.00 -0.01 25 1 -0.47 -0.15 0.24 0.03 0.01 -0.02 -0.02 -0.00 0.01 26 1 0.51 0.17 -0.26 -0.03 -0.01 0.02 0.02 0.00 -0.01 27 1 -0.34 -0.14 0.16 0.02 0.01 -0.01 -0.01 -0.01 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 58 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 66 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 67 1 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 68 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 69 1 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.01 71 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.02 0.02 72 1 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.04 0.02 -0.02 73 1 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.03 -0.01 0.01 74 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 0.05 -0.03 77 6 0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.08 0.06 78 6 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.01 0.07 -0.04 79 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.02 80 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 81 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 82 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 83 6 -0.00 0.00 -0.00 -0.01 0.05 -0.03 -0.00 0.02 -0.01 84 6 -0.00 -0.00 0.00 -0.00 -0.08 0.06 0.00 -0.03 0.02 85 6 0.00 0.00 -0.00 0.01 0.07 -0.04 0.00 0.03 -0.02 86 6 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.00 -0.02 0.01 87 1 -0.00 0.01 -0.01 -0.00 0.23 -0.17 -0.00 0.10 -0.07 88 1 0.00 -0.03 0.02 0.02 -0.41 0.26 0.01 -0.16 0.10 89 1 -0.00 0.03 -0.02 -0.01 0.50 -0.31 -0.00 0.19 -0.12 90 1 -0.00 -0.02 0.01 -0.01 -0.37 0.20 -0.00 -0.14 0.07 91 1 -0.00 -0.01 0.01 -0.00 -0.08 0.06 0.00 0.23 -0.18 92 1 0.00 0.03 -0.02 0.01 0.16 -0.09 -0.02 -0.42 0.26 93 1 -0.00 -0.03 0.02 -0.00 -0.20 0.11 0.01 0.50 -0.30 94 1 -0.00 0.02 -0.01 -0.00 0.15 -0.06 0.02 -0.37 0.15 145 146 147 A A A Frequencies -- 1018.9001 1020.0244 1020.4645 Red. masses -- 6.1220 6.2510 6.5067 Frc consts -- 3.7446 3.8319 3.9921 IR Inten -- 21.8486 12.5152 6.9762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 8 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 9 6 -0.01 0.01 -0.00 0.02 -0.04 0.02 0.12 -0.21 0.10 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 11 6 0.00 -0.01 -0.01 -0.01 0.06 0.03 -0.03 0.28 0.13 12 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 13 6 0.01 0.00 0.01 -0.02 -0.01 -0.05 -0.11 -0.04 -0.24 14 6 0.00 0.01 0.01 -0.01 -0.03 -0.05 -0.05 -0.14 -0.22 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 16 6 0.00 -0.01 -0.00 -0.02 0.05 0.00 -0.09 0.23 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 18 6 -0.01 0.01 -0.01 0.03 -0.03 0.05 0.14 -0.12 0.21 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.02 20 1 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.05 -0.00 -0.09 21 1 -0.01 0.01 -0.01 0.03 -0.03 0.04 0.16 -0.16 0.19 22 1 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.08 0.10 -0.04 23 1 0.00 -0.01 -0.00 -0.01 0.06 -0.00 -0.04 0.26 -0.01 24 1 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.03 -0.10 -0.13 25 1 0.00 -0.02 -0.00 -0.01 0.07 0.02 -0.06 0.32 0.07 26 1 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.15 0.04 27 1 -0.00 0.02 -0.00 0.04 -0.05 0.00 0.16 -0.25 0.02 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 31 6 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.25 0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.00 33 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 -0.24 0.07 0.19 -0.01 0.00 0.01 -0.01 0.00 0.01 35 6 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 36 6 -0.05 -0.09 -0.23 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 37 6 0.06 -0.09 -0.23 0.00 -0.01 -0.01 0.00 -0.00 -0.01 38 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.25 0.02 0.04 -0.02 0.00 0.00 -0.01 -0.00 0.00 40 6 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.23 0.07 0.19 0.01 0.00 0.01 0.01 0.00 0.01 42 6 -0.03 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.05 -0.06 -0.16 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 44 1 0.29 0.06 0.15 0.02 0.00 0.01 0.01 0.01 0.01 45 1 -0.15 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 46 1 -0.29 -0.01 -0.05 -0.02 0.00 -0.00 -0.01 0.01 -0.00 47 1 0.06 -0.07 -0.18 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 48 1 -0.31 0.06 0.14 -0.02 0.00 0.01 -0.02 0.00 0.00 49 1 0.16 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 50 1 0.30 -0.02 -0.06 0.02 0.00 -0.00 0.01 -0.00 -0.00 51 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 -0.01 54 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 55 6 -0.00 -0.01 -0.00 0.09 0.22 -0.00 -0.03 -0.07 0.00 56 6 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.01 -0.01 57 6 0.01 0.01 -0.01 -0.15 -0.14 0.20 0.05 0.04 -0.07 58 6 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 0.00 0.01 59 6 -0.00 0.01 0.01 0.05 -0.11 -0.19 -0.02 0.04 0.06 60 6 -0.01 0.00 0.01 0.10 -0.03 -0.21 -0.03 0.01 0.07 61 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 62 6 0.01 0.01 -0.00 -0.11 -0.19 0.08 0.04 0.06 -0.03 63 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.01 -0.00 64 6 -0.00 -0.01 -0.01 0.02 0.24 0.12 -0.01 -0.08 -0.04 65 6 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.01 0.00 66 1 -0.00 0.00 0.01 0.02 -0.08 -0.11 -0.01 0.03 0.04 67 1 -0.00 -0.01 -0.00 0.07 0.27 0.08 -0.02 -0.09 -0.03 68 1 0.00 0.01 -0.00 -0.05 -0.11 0.01 0.02 0.03 -0.00 69 1 0.00 0.01 -0.00 -0.09 -0.23 0.04 0.03 0.07 -0.02 70 1 -0.00 0.00 0.01 0.08 -0.02 -0.17 -0.02 0.01 0.05 71 1 0.01 0.01 -0.01 -0.17 -0.20 0.17 0.06 0.06 -0.05 72 1 -0.00 -0.01 0.00 0.08 0.13 -0.01 -0.03 -0.04 -0.00 73 1 -0.00 -0.01 0.01 0.11 0.24 -0.13 -0.03 -0.08 0.04 74 7 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 75 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.11 -0.01 -0.01 -0.03 -0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 78 6 -0.00 0.00 0.00 0.09 -0.05 -0.07 0.03 -0.02 -0.02 79 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 80 6 -0.00 -0.00 -0.00 0.03 0.06 0.09 0.01 0.02 0.03 81 6 0.00 -0.00 -0.00 -0.02 0.06 0.09 -0.01 0.02 0.03 82 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 83 6 -0.00 0.00 0.00 0.10 -0.01 -0.02 0.04 -0.00 -0.01 84 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 85 6 0.00 0.00 0.00 -0.09 -0.04 -0.07 -0.03 -0.01 -0.02 86 6 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 87 1 0.00 -0.00 -0.00 0.02 0.03 0.04 0.02 0.01 0.01 88 1 0.00 0.00 0.00 -0.11 -0.04 -0.05 -0.04 -0.02 -0.01 89 1 -0.00 -0.00 0.00 0.05 0.02 -0.00 0.01 0.03 -0.01 90 1 -0.00 0.00 0.00 0.11 -0.03 -0.00 0.04 -0.04 0.02 91 1 0.00 -0.00 -0.00 -0.02 0.04 0.06 0.00 0.01 0.02 92 1 -0.00 0.00 0.00 0.13 -0.03 -0.06 0.04 -0.01 -0.02 93 1 0.00 0.00 -0.00 -0.06 0.00 0.00 -0.03 -0.01 0.00 94 1 0.00 -0.00 -0.00 -0.12 0.00 0.02 -0.04 0.01 0.00 148 149 150 A A A Frequencies -- 1021.7321 1032.0843 1034.5139 Red. masses -- 6.3996 4.8077 2.5793 Frc consts -- 3.9362 3.0173 1.6264 IR Inten -- 45.8917 0.3862 3.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 2 6 0.01 -0.00 0.00 -0.10 0.05 0.00 -0.05 0.03 0.00 3 6 0.01 -0.00 0.00 -0.11 0.02 -0.01 -0.05 0.01 -0.01 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.11 -0.02 0.01 -0.05 -0.01 0.01 6 6 -0.00 -0.00 0.00 -0.10 -0.05 -0.00 -0.05 -0.03 -0.00 7 7 0.00 0.00 0.01 0.04 -0.03 0.02 0.02 -0.01 0.01 8 6 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 9 6 0.03 -0.05 0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 10 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 11 6 -0.01 0.07 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 13 6 -0.03 -0.01 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 14 6 -0.01 -0.04 -0.05 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.03 -0.02 0.04 0.01 -0.01 0.02 16 6 -0.02 0.06 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 17 6 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 -0.00 -0.01 -0.02 18 6 0.04 -0.03 0.05 0.01 -0.01 0.01 0.00 -0.00 0.01 19 6 -0.00 0.00 -0.01 -0.02 0.05 0.00 -0.01 0.02 0.00 20 1 -0.01 -0.00 -0.02 -0.02 0.05 -0.00 -0.01 0.02 -0.00 21 1 0.04 -0.04 0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 22 1 -0.02 0.03 -0.01 0.01 -0.04 -0.03 0.00 -0.02 -0.01 23 1 -0.01 0.06 -0.00 -0.02 0.02 0.00 -0.01 0.01 -0.00 24 1 -0.01 -0.03 -0.03 0.00 0.05 0.04 0.01 0.03 0.03 25 1 -0.02 0.08 0.02 0.02 -0.02 0.03 0.02 -0.02 0.02 26 1 0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 27 1 0.03 -0.06 0.01 0.01 0.03 0.01 0.01 0.03 0.02 28 6 -0.00 0.00 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 29 7 0.00 0.00 -0.00 0.02 0.03 -0.01 0.01 0.02 -0.01 30 7 -0.00 -0.00 0.00 0.11 -0.00 0.00 0.05 -0.00 0.00 31 6 -0.00 0.00 0.00 0.06 -0.02 -0.05 0.04 -0.00 -0.00 32 6 0.01 0.00 0.00 0.01 -0.02 -0.05 -0.07 0.01 0.04 33 6 0.00 -0.00 -0.00 0.08 0.05 0.14 -0.06 -0.03 -0.08 34 6 -0.00 0.00 0.00 -0.07 0.01 0.03 0.12 -0.02 -0.05 35 6 0.00 -0.00 -0.00 -0.12 -0.03 -0.07 0.01 0.02 0.06 36 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 37 6 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.06 0.02 0.05 0.04 0.00 0.00 39 6 -0.00 -0.00 0.00 0.01 0.02 0.05 -0.08 -0.01 -0.04 40 6 -0.00 0.00 0.00 0.08 -0.05 -0.13 -0.06 0.03 0.08 41 6 0.00 0.00 0.00 -0.07 -0.01 -0.03 0.12 0.02 0.06 42 6 0.00 -0.00 -0.00 -0.12 0.03 0.07 0.01 -0.02 -0.06 43 1 0.00 -0.00 -0.00 -0.08 0.10 0.25 -0.07 -0.14 -0.35 44 1 0.00 0.00 0.00 -0.12 0.00 -0.00 0.22 -0.01 -0.03 45 1 -0.00 -0.00 0.00 0.25 -0.04 -0.10 -0.20 0.02 0.06 46 1 -0.00 0.00 -0.00 0.08 0.10 0.26 -0.17 -0.12 -0.32 47 1 0.00 -0.00 -0.00 -0.07 -0.10 -0.26 -0.08 0.14 0.36 48 1 -0.01 0.00 0.00 -0.12 -0.00 -0.00 0.22 0.01 0.04 49 1 0.00 -0.00 -0.00 0.25 0.04 0.11 -0.20 -0.02 -0.06 50 1 0.01 0.00 -0.00 0.08 -0.11 -0.27 -0.18 0.13 0.33 51 6 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.02 -0.00 0.00 52 7 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 53 7 -0.00 0.00 0.01 0.04 0.03 -0.01 0.02 0.01 -0.01 54 6 -0.01 -0.00 0.00 0.03 0.02 -0.04 0.01 0.01 -0.02 55 6 0.04 0.09 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 56 6 -0.00 0.02 0.00 -0.01 0.03 0.04 -0.00 0.01 0.02 57 6 -0.06 -0.05 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 58 6 0.01 0.00 -0.01 -0.02 -0.05 -0.00 -0.01 -0.02 -0.00 59 6 0.02 -0.05 -0.08 -0.00 0.01 0.01 -0.00 0.00 0.00 60 6 0.04 -0.01 -0.08 -0.00 0.00 0.01 -0.00 0.00 0.01 61 6 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 62 6 -0.04 -0.07 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.00 63 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.01 0.09 0.05 0.00 0.01 -0.00 0.00 0.00 -0.00 65 6 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 66 1 0.01 -0.03 -0.04 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 67 1 0.02 0.11 0.03 0.02 0.01 -0.02 0.01 0.01 -0.01 68 1 -0.02 -0.04 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 69 1 -0.04 -0.09 0.02 -0.00 -0.01 0.01 0.00 -0.01 0.00 70 1 0.03 -0.01 -0.07 -0.02 -0.05 -0.00 -0.01 -0.02 -0.00 71 1 -0.07 -0.08 0.07 0.00 0.01 -0.01 0.00 0.00 -0.00 72 1 0.05 0.05 0.00 0.02 0.05 0.04 0.01 0.02 0.02 73 1 0.02 0.10 -0.06 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 74 7 -0.00 0.02 0.03 0.16 -0.00 -0.00 0.08 -0.00 -0.00 75 6 -0.02 0.01 0.00 0.09 -0.04 -0.05 0.04 -0.02 -0.03 76 6 0.24 0.01 0.04 -0.04 -0.02 -0.03 -0.02 -0.01 -0.02 77 6 0.03 0.01 -0.00 0.05 0.06 0.09 0.03 0.04 0.05 78 6 -0.21 0.10 0.16 -0.00 0.00 0.00 -0.01 0.00 0.01 79 6 0.02 -0.01 -0.02 -0.13 -0.02 -0.03 -0.07 -0.01 -0.02 80 6 -0.06 -0.13 -0.20 0.01 -0.00 -0.01 0.01 -0.00 -0.00 81 6 0.05 -0.13 -0.20 0.01 0.00 0.00 0.01 0.00 0.00 82 6 0.02 0.01 0.00 0.09 0.03 0.05 0.05 0.02 0.02 83 6 -0.23 0.02 0.06 -0.04 0.02 0.03 -0.01 0.01 0.02 84 6 -0.02 0.01 -0.01 0.04 -0.06 -0.09 0.03 -0.04 -0.06 85 6 0.21 0.09 0.15 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 86 6 -0.02 -0.01 -0.02 -0.13 0.03 0.04 -0.07 0.02 0.03 87 1 -0.04 -0.07 -0.09 -0.13 0.04 0.06 -0.06 0.04 0.06 88 1 0.26 0.10 0.11 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 89 1 -0.13 -0.07 0.03 0.15 -0.04 -0.08 0.10 -0.02 -0.05 90 1 -0.25 0.11 -0.03 -0.02 0.05 0.09 0.01 0.04 0.07 91 1 0.04 -0.08 -0.11 -0.13 -0.03 -0.05 -0.06 -0.04 -0.06 92 1 -0.27 0.09 0.13 0.01 0.02 0.02 -0.01 0.01 0.01 93 1 0.14 -0.04 0.01 0.15 0.03 0.08 0.10 0.01 0.05 94 1 0.27 0.04 -0.03 -0.02 -0.03 -0.09 0.00 -0.02 -0.08 151 152 153 A A A Frequencies -- 1038.0744 1040.1299 1040.5341 Red. masses -- 2.2480 2.2610 2.1953 Frc consts -- 1.4273 1.4412 1.4004 IR Inten -- 4.2331 6.8095 4.9251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.01 0.01 -0.01 -0.02 0.01 0.00 0.03 -0.01 -0.00 3 6 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.03 -0.01 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.01 0.00 -0.03 -0.00 0.01 0.02 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.02 0.02 -0.00 7 7 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 9 6 -0.00 0.00 0.00 -0.01 -0.05 -0.04 -0.00 -0.05 -0.03 10 6 -0.00 0.00 -0.00 0.07 -0.02 0.12 0.06 -0.02 0.10 11 6 0.00 -0.00 -0.00 -0.03 0.10 0.01 -0.02 0.08 0.01 12 6 0.00 0.00 0.00 -0.05 0.02 -0.08 -0.04 0.01 -0.07 13 6 -0.00 0.00 -0.00 0.02 -0.02 0.03 0.02 -0.01 0.03 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 0.01 0.03 15 6 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 0.00 16 6 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.02 -0.03 0.02 17 6 -0.00 0.00 0.00 -0.00 -0.06 -0.05 -0.00 -0.04 -0.02 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.05 -0.03 0.04 -0.05 19 6 -0.00 0.00 -0.00 -0.01 0.05 0.03 0.00 0.02 0.02 20 1 -0.00 0.00 -0.00 0.05 0.07 0.15 0.04 0.04 0.11 21 1 0.00 -0.00 0.00 -0.05 0.09 -0.03 -0.04 0.08 -0.03 22 1 -0.00 0.00 -0.00 0.07 -0.15 -0.02 0.05 -0.10 -0.00 23 1 -0.00 0.00 -0.00 0.02 -0.04 0.11 0.02 -0.04 0.09 24 1 0.00 0.00 0.01 -0.12 -0.18 -0.35 -0.10 -0.17 -0.31 25 1 0.00 -0.00 0.00 -0.09 0.15 -0.08 -0.08 0.14 -0.08 26 1 -0.00 0.00 -0.00 0.11 -0.20 0.14 0.10 -0.16 0.11 27 1 -0.00 0.01 0.01 -0.04 -0.24 -0.32 -0.04 -0.22 -0.26 28 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 30 7 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.01 32 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 33 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.01 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.01 39 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 42 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 43 1 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.02 0.01 0.03 44 1 -0.01 0.00 0.00 0.03 -0.00 -0.01 -0.03 0.00 0.01 45 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 0.01 0.00 0.01 -0.03 -0.01 -0.03 0.02 0.01 0.02 47 1 0.00 -0.00 -0.01 -0.03 0.02 0.04 0.02 -0.01 -0.03 48 1 -0.01 -0.00 -0.00 0.03 0.00 0.01 -0.03 -0.00 -0.01 49 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 50 1 0.01 -0.00 -0.01 -0.03 0.01 0.04 0.02 -0.01 -0.02 51 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 52 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 53 7 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 54 6 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 55 6 -0.04 -0.03 0.05 -0.01 -0.01 0.00 0.01 0.01 -0.00 56 6 0.01 -0.10 -0.09 -0.00 -0.01 -0.00 0.00 0.00 -0.00 57 6 0.06 0.08 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.01 58 6 0.00 0.08 0.06 -0.00 -0.00 0.01 0.00 0.00 -0.01 59 6 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 62 6 -0.01 -0.08 -0.03 -0.00 -0.01 -0.00 0.00 0.01 0.00 63 6 -0.08 -0.03 0.13 -0.01 -0.00 0.02 0.01 0.00 -0.01 64 6 0.03 0.13 0.04 0.00 0.02 0.00 -0.01 -0.02 -0.00 65 6 0.05 0.02 -0.09 0.01 -0.00 -0.01 -0.00 0.00 0.01 66 1 0.13 -0.17 -0.37 0.02 -0.03 -0.05 -0.02 0.03 0.05 67 1 0.10 0.20 -0.07 0.02 0.03 -0.01 -0.02 -0.03 0.02 68 1 -0.14 -0.22 0.14 -0.02 -0.02 0.02 0.02 0.02 -0.02 69 1 0.04 -0.27 -0.30 0.01 -0.04 -0.04 -0.00 0.04 0.04 70 1 -0.12 0.10 0.34 -0.02 0.00 0.03 0.02 0.00 -0.04 71 1 0.08 0.18 -0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 72 1 -0.11 -0.23 -0.05 -0.01 -0.01 -0.00 0.01 0.01 -0.00 73 1 -0.09 -0.05 0.35 -0.01 -0.01 0.04 0.01 0.01 -0.04 74 7 -0.00 0.00 0.00 0.04 0.00 -0.00 -0.04 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.00 -0.00 76 6 0.01 -0.00 -0.01 -0.05 0.02 0.02 0.06 -0.02 -0.02 77 6 0.01 0.01 0.02 -0.04 -0.03 -0.05 0.05 0.04 0.05 78 6 -0.02 0.01 0.01 0.07 -0.02 -0.03 -0.09 0.02 0.04 79 6 -0.01 -0.01 -0.01 0.01 0.02 0.04 -0.02 -0.03 -0.04 80 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 81 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 82 6 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.03 0.00 0.00 83 6 0.01 0.00 0.01 -0.05 -0.02 -0.02 0.06 0.02 0.02 84 6 0.01 -0.01 -0.02 -0.04 0.03 0.05 0.05 -0.04 -0.06 85 6 -0.02 -0.00 -0.01 0.08 0.02 0.03 -0.10 -0.02 -0.04 86 6 -0.01 0.01 0.01 0.01 -0.02 -0.04 -0.01 0.03 0.05 87 1 0.01 0.03 0.06 -0.06 -0.14 -0.21 0.07 0.18 0.27 88 1 -0.04 0.01 0.01 0.15 -0.01 -0.03 -0.18 0.01 0.04 89 1 0.04 -0.01 -0.01 -0.14 0.00 0.05 0.18 -0.01 -0.06 90 1 0.03 0.04 0.04 -0.12 -0.07 -0.19 0.14 0.10 0.24 91 1 0.00 -0.03 -0.05 -0.04 0.14 0.21 0.04 -0.16 -0.25 92 1 -0.04 -0.00 -0.01 0.15 0.01 0.03 -0.17 -0.00 -0.03 93 1 0.04 0.00 0.01 -0.14 0.01 -0.05 0.17 -0.01 0.06 94 1 0.02 -0.02 -0.05 -0.10 0.06 0.21 0.12 -0.06 -0.24 154 155 156 A A A Frequencies -- 1046.6441 1051.5743 1051.7261 Red. masses -- 1.9312 1.9236 1.9513 Frc consts -- 1.2464 1.2533 1.2717 IR Inten -- 16.8386 23.0715 15.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 3 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 4 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 -0.00 -0.01 -0.03 0.00 0.00 -0.00 0.01 0.00 0.00 31 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.02 0.02 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 6 -0.07 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.05 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.04 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 -0.05 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.05 -0.04 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.02 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 0.07 -0.04 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 0.03 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.06 0.16 0.42 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 44 1 -0.15 0.03 0.08 0.00 -0.00 -0.00 0.01 -0.00 -0.00 45 1 0.22 -0.03 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 0.09 0.15 0.39 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 47 1 -0.07 0.16 0.40 -0.00 -0.00 -0.00 -0.01 0.00 0.00 48 1 0.14 0.03 0.08 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.21 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.09 0.15 0.38 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.03 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 55 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 0.06 56 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.08 57 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.05 -0.01 58 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.06 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.08 60 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.01 -0.09 61 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.06 63 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.03 -0.09 64 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.01 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.07 66 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.12 0.20 0.36 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.09 0.09 68 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.11 0.18 -0.10 69 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.08 0.19 0.32 70 1 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.17 0.08 0.43 71 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.16 0.05 72 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.12 -0.23 -0.03 73 1 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.09 0.02 0.41 74 7 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.00 0.00 75 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 0.01 0.05 0.06 -0.01 -0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.08 -0.06 -0.08 0.00 0.00 0.01 78 6 -0.00 0.00 0.00 0.06 -0.00 -0.01 0.00 -0.00 -0.00 79 6 0.00 -0.00 -0.00 0.04 0.04 0.06 -0.01 -0.00 -0.00 80 6 -0.00 -0.00 -0.00 -0.05 -0.05 -0.07 0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.04 -0.05 -0.08 -0.00 0.00 0.00 82 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 83 6 0.00 0.00 0.00 -0.01 0.04 0.06 -0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.00 0.07 -0.06 -0.08 -0.00 0.00 0.00 85 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.01 0.00 0.00 86 6 0.00 0.00 0.00 -0.04 0.04 0.06 -0.00 -0.00 -0.00 87 1 0.00 0.00 0.00 0.08 0.24 0.37 -0.01 -0.01 -0.02 88 1 -0.00 0.00 0.00 -0.14 0.04 0.07 0.01 -0.00 -0.01 89 1 0.00 0.00 -0.00 0.24 -0.02 -0.07 -0.01 0.00 -0.00 90 1 0.00 0.00 0.00 0.10 0.17 0.33 -0.01 -0.02 -0.02 91 1 0.00 -0.00 -0.00 -0.05 0.25 0.38 -0.01 -0.01 -0.01 92 1 -0.00 -0.00 -0.00 0.15 0.03 0.07 0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 -0.25 0.01 -0.08 0.01 0.00 0.00 94 1 0.00 0.00 -0.00 -0.08 0.13 0.38 -0.00 -0.01 -0.01 157 158 159 A A A Frequencies -- 1057.8183 1088.8194 1095.8624 Red. masses -- 1.9921 4.6009 3.7637 Frc consts -- 1.3134 3.2137 2.6631 IR Inten -- 21.3189 0.9323 0.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 0.16 -0.01 -0.10 -0.00 0.00 2 6 0.01 -0.00 -0.00 0.10 0.08 -0.02 -0.03 0.07 -0.01 3 6 0.01 -0.01 0.00 0.10 -0.07 0.02 0.03 0.09 -0.02 4 6 0.00 -0.00 0.00 0.00 -0.05 0.00 0.11 -0.00 0.00 5 6 0.01 0.00 -0.00 -0.10 -0.07 0.02 0.04 -0.09 0.02 6 6 0.01 0.01 0.01 -0.10 0.07 -0.03 -0.02 -0.08 0.01 7 7 -0.02 -0.01 -0.04 0.04 -0.07 0.02 -0.02 0.03 -0.01 8 6 0.00 -0.01 -0.01 0.03 -0.11 -0.01 -0.01 0.05 0.00 9 6 0.03 -0.00 0.04 -0.05 0.09 -0.04 0.02 -0.05 0.02 10 6 -0.03 0.02 -0.05 0.02 -0.01 0.04 -0.01 0.01 -0.02 11 6 0.01 -0.01 0.01 0.02 -0.06 0.00 -0.01 0.03 -0.00 12 6 0.02 -0.00 0.04 -0.06 0.11 -0.05 0.03 -0.05 0.03 13 6 -0.04 -0.00 -0.07 0.03 -0.04 0.03 -0.02 0.02 -0.02 14 6 -0.00 -0.07 -0.05 0.01 -0.05 -0.00 -0.01 0.03 0.00 15 6 -0.00 0.01 0.00 0.06 -0.08 0.06 -0.03 0.04 -0.02 16 6 0.03 0.03 0.07 -0.04 0.09 -0.01 0.02 -0.04 0.01 17 6 0.00 -0.14 -0.09 -0.00 -0.02 -0.03 0.00 0.01 0.01 18 6 -0.05 0.07 -0.05 0.03 -0.05 0.03 -0.02 0.03 -0.01 19 6 0.00 0.10 0.08 -0.05 0.11 -0.02 0.02 -0.05 0.01 20 1 0.21 0.15 0.55 -0.08 0.11 -0.10 0.04 -0.05 0.05 21 1 -0.07 0.20 0.02 0.05 -0.25 -0.09 -0.03 0.13 0.05 22 1 0.19 -0.38 0.01 0.03 -0.09 0.01 -0.01 0.03 -0.01 23 1 0.06 0.02 0.37 -0.07 0.09 -0.16 0.02 -0.05 0.07 24 1 0.07 0.15 0.24 -0.06 0.13 -0.03 0.04 -0.05 0.04 25 1 0.04 -0.04 0.06 0.14 -0.14 0.18 -0.08 0.07 -0.10 26 1 -0.06 0.11 -0.06 0.08 -0.15 0.04 -0.05 0.09 -0.02 27 1 0.06 0.12 0.22 -0.03 0.19 0.09 0.02 -0.10 -0.06 28 6 -0.00 0.00 0.00 0.02 0.02 -0.01 0.01 0.01 -0.00 29 7 -0.00 -0.00 0.00 0.03 0.05 -0.01 0.01 0.02 -0.01 30 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.05 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.01 0.03 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.01 33 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.01 0.03 36 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.02 38 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.01 -0.03 39 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.10 -0.00 -0.01 40 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.03 41 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 42 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.01 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.12 -0.02 -0.04 44 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.22 0.06 0.16 45 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.00 -0.01 46 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.16 0.05 0.15 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.12 0.02 0.04 48 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.22 -0.06 -0.16 49 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.21 0.00 0.01 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.16 -0.06 -0.15 51 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 52 7 -0.00 0.00 -0.00 -0.03 0.04 -0.01 0.02 -0.02 0.01 53 7 -0.00 -0.00 0.00 -0.04 -0.07 0.01 -0.01 -0.02 0.00 54 6 -0.00 -0.00 0.00 -0.07 -0.09 0.06 -0.03 -0.03 0.02 55 6 0.00 0.00 -0.00 0.05 0.10 -0.00 0.02 0.04 -0.00 56 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.02 -0.01 57 6 -0.00 -0.00 0.00 -0.03 -0.05 0.02 -0.01 -0.02 0.01 58 6 0.00 0.00 -0.00 0.05 0.13 -0.00 0.02 0.05 0.00 59 6 -0.00 -0.00 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.00 60 6 -0.00 -0.00 0.00 -0.03 -0.04 0.03 -0.02 -0.02 0.01 61 6 -0.00 -0.00 -0.00 -0.03 -0.11 -0.02 -0.01 -0.04 -0.01 62 6 0.00 0.00 -0.00 0.05 0.09 -0.03 0.02 0.04 -0.01 63 6 -0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.01 -0.01 0.02 64 6 -0.00 -0.00 -0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.00 65 6 0.00 0.00 -0.00 0.06 0.11 -0.04 0.03 0.04 -0.02 66 1 0.00 0.01 0.00 0.06 0.14 -0.01 0.03 0.05 -0.02 67 1 -0.00 -0.00 0.00 -0.15 -0.15 0.18 -0.07 -0.06 0.09 68 1 -0.00 -0.00 0.00 -0.07 -0.14 0.03 -0.04 -0.07 0.01 69 1 0.00 0.00 0.00 0.02 0.19 0.09 0.01 0.09 0.05 70 1 0.00 0.00 -0.01 0.06 0.13 -0.03 0.02 0.06 0.00 71 1 -0.00 -0.01 -0.00 -0.05 -0.25 -0.11 -0.02 -0.12 -0.06 72 1 0.00 -0.00 -0.00 -0.07 -0.17 0.03 -0.04 -0.08 0.02 73 1 0.00 0.00 -0.01 0.09 0.11 -0.19 0.04 0.05 -0.08 74 7 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.05 -0.00 -0.00 75 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.08 -0.02 -0.02 76 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.00 -0.01 77 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 78 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.00 79 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.01 -0.01 80 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.01 0.01 81 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.02 82 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.08 0.02 0.02 83 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.00 0.01 84 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 85 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.00 0.00 86 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.10 0.01 0.02 87 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.10 0.01 0.01 88 1 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.18 -0.08 -0.12 89 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.01 -0.00 90 1 0.01 0.00 0.01 0.00 0.02 0.03 -0.13 -0.04 -0.11 91 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.10 -0.01 -0.01 92 1 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.18 0.07 0.11 93 1 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.14 -0.00 -0.01 94 1 0.01 -0.01 -0.01 -0.01 0.01 0.04 -0.12 0.04 0.11 160 161 162 A A A Frequencies -- 1123.4823 1132.6734 1134.1471 Red. masses -- 1.8996 1.7071 1.5291 Frc consts -- 1.4126 1.2904 1.1588 IR Inten -- 0.7441 1.3885 20.9664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.02 -0.03 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 4 6 0.04 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 6 6 -0.03 0.04 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 8 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 9 6 -0.03 0.06 -0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.00 10 6 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 11 6 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.03 0.04 -0.04 -0.02 0.01 -0.02 0.00 -0.00 0.00 13 6 0.03 -0.03 0.03 0.01 -0.02 0.01 -0.00 0.00 0.00 14 6 0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 16 6 -0.03 0.05 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 17 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 18 6 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 -0.01 0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 20 1 0.02 0.05 0.09 0.03 0.01 0.07 -0.00 0.00 -0.00 21 1 0.03 -0.22 -0.11 0.01 -0.08 -0.04 0.00 -0.00 -0.00 22 1 0.03 -0.06 0.04 0.01 -0.01 0.02 0.00 -0.00 0.00 23 1 -0.03 0.05 -0.07 -0.01 0.02 -0.00 -0.00 0.00 -0.00 24 1 -0.07 -0.05 -0.16 -0.04 -0.04 -0.10 0.00 0.00 0.01 25 1 0.16 -0.12 0.23 0.09 -0.06 0.13 -0.00 0.00 -0.01 26 1 0.06 -0.17 -0.00 0.03 -0.09 -0.00 -0.00 0.01 0.00 27 1 -0.01 0.14 0.09 -0.00 0.08 0.07 -0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 30 7 0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.02 0.04 31 6 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.06 -0.00 0.00 32 6 0.07 -0.00 -0.01 -0.03 0.00 0.01 -0.06 0.01 0.02 33 6 -0.03 0.00 0.01 0.01 -0.00 -0.01 0.04 -0.00 -0.01 34 6 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.02 0.02 0.05 35 6 0.05 0.01 0.03 -0.02 -0.01 -0.02 -0.06 -0.02 -0.06 36 6 -0.05 -0.01 -0.02 0.02 0.01 0.01 0.01 -0.02 -0.04 37 6 -0.05 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.04 38 6 -0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 39 6 0.07 0.00 0.01 -0.03 -0.00 -0.01 0.07 0.01 0.02 40 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.04 -0.00 -0.01 41 6 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.02 0.05 42 6 0.05 -0.01 -0.03 -0.02 0.01 0.02 0.06 -0.02 -0.06 43 1 0.01 -0.07 -0.17 0.02 0.05 0.14 0.02 -0.09 -0.24 44 1 -0.21 0.07 0.18 0.13 -0.05 -0.12 -0.26 0.10 0.27 45 1 -0.17 -0.01 -0.04 0.08 0.01 0.03 -0.35 -0.03 -0.08 46 1 0.10 0.04 0.11 -0.05 -0.02 -0.05 0.16 0.12 0.31 47 1 0.01 0.07 0.18 0.02 -0.06 -0.14 -0.01 -0.09 -0.23 48 1 -0.20 -0.07 -0.19 0.13 0.05 0.13 0.24 0.10 0.26 49 1 -0.18 0.02 0.04 0.10 -0.01 -0.03 0.36 -0.03 -0.08 50 1 0.11 -0.05 -0.12 -0.06 0.02 0.06 -0.17 0.12 0.31 51 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 52 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 53 7 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 54 6 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 55 6 -0.03 -0.05 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 56 6 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 57 6 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 58 6 -0.01 -0.06 -0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.00 59 6 0.01 0.05 0.01 0.00 0.02 0.01 -0.00 0.00 0.00 60 6 0.03 0.03 -0.03 0.01 0.02 -0.01 0.00 0.00 -0.00 61 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 62 6 -0.02 -0.06 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 63 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 6 0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 65 6 -0.03 -0.03 0.03 -0.02 -0.02 0.02 -0.00 -0.00 0.00 66 1 -0.06 0.04 0.14 -0.04 0.04 0.10 -0.00 0.00 0.00 67 1 0.14 0.11 -0.19 0.09 0.07 -0.13 0.00 0.00 -0.00 68 1 0.05 0.13 0.01 0.03 0.09 0.01 0.00 0.00 0.00 69 1 -0.01 -0.11 -0.06 0.00 -0.08 -0.06 0.00 -0.00 -0.00 70 1 0.05 -0.07 -0.15 0.03 -0.01 -0.08 0.00 0.00 -0.00 71 1 0.03 0.24 0.14 0.01 0.09 0.05 0.00 0.00 0.00 72 1 0.08 0.13 -0.07 0.02 0.02 -0.02 0.00 -0.00 -0.00 73 1 -0.06 -0.06 0.13 -0.01 -0.02 0.01 -0.00 0.00 -0.00 74 7 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 76 6 0.01 -0.00 -0.00 -0.08 0.01 0.01 0.00 -0.00 -0.00 77 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 78 6 -0.00 -0.00 -0.00 0.04 0.01 0.02 -0.00 -0.00 -0.00 79 6 0.01 0.00 0.00 -0.05 -0.02 -0.03 0.00 0.00 0.00 80 6 -0.01 -0.00 -0.00 0.06 0.02 0.03 -0.00 -0.00 -0.00 81 6 -0.01 0.00 0.00 0.06 -0.02 -0.03 -0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 83 6 0.01 0.00 0.00 -0.08 -0.01 -0.01 0.00 0.00 0.00 84 6 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 0.04 -0.01 -0.02 -0.00 0.00 0.00 86 6 0.01 -0.00 -0.00 -0.05 0.02 0.03 0.00 -0.00 -0.00 87 1 -0.00 -0.02 -0.02 0.03 0.16 0.25 -0.00 -0.00 -0.00 88 1 -0.03 0.02 0.03 0.29 -0.16 -0.26 -0.01 0.00 0.00 89 1 -0.02 -0.00 -0.00 0.17 0.02 0.05 -0.00 -0.00 -0.00 90 1 0.01 0.00 0.01 -0.12 -0.04 -0.10 0.00 0.00 0.00 91 1 -0.00 0.02 0.03 0.01 -0.15 -0.25 -0.00 0.00 0.00 92 1 -0.03 -0.02 -0.03 0.30 0.15 0.24 -0.00 -0.00 -0.00 93 1 -0.03 0.01 0.01 0.17 -0.03 -0.06 -0.00 0.00 0.00 94 1 0.01 -0.01 -0.01 -0.11 0.04 0.11 0.00 -0.00 -0.00 163 164 165 A A A Frequencies -- 1137.5170 1138.3373 1141.4101 Red. masses -- 1.5772 1.5959 1.6106 Frc consts -- 1.2024 1.2184 1.2363 IR Inten -- 21.7015 23.8364 28.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.00 2 6 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.00 3 6 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 7 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.02 9 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.07 0.01 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.01 11 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.06 12 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 -0.07 13 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.03 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.05 15 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.06 -0.03 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.04 0.02 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 19 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.02 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.07 -0.07 21 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.30 0.18 22 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.05 0.10 -0.05 23 1 0.00 0.00 0.01 -0.01 0.00 -0.03 0.06 -0.04 0.19 24 1 -0.00 -0.01 -0.01 0.02 0.04 0.07 -0.10 -0.14 -0.28 25 1 0.01 -0.01 0.02 -0.05 0.03 -0.08 0.25 -0.15 0.38 26 1 0.00 -0.01 -0.00 -0.02 0.07 0.00 0.11 -0.32 -0.01 27 1 0.00 0.01 0.01 -0.00 -0.05 -0.05 0.03 0.26 0.26 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 45 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 50 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 53 7 -0.02 0.01 0.04 -0.01 -0.01 0.01 0.01 0.02 -0.00 54 6 0.03 0.06 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.02 55 6 -0.04 -0.05 0.03 -0.01 -0.01 0.01 0.01 0.02 -0.01 56 6 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 57 6 -0.00 0.04 0.04 0.00 0.01 0.01 -0.00 -0.02 -0.01 58 6 -0.01 -0.07 -0.05 -0.00 -0.01 -0.01 -0.00 0.01 0.01 59 6 0.02 -0.00 -0.05 0.00 0.01 -0.00 -0.00 -0.02 -0.01 60 6 0.01 -0.03 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.02 61 6 -0.03 -0.06 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.02 62 6 0.02 0.07 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 63 6 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 64 6 -0.03 -0.01 0.05 -0.00 0.00 0.00 -0.01 -0.01 0.01 65 6 0.05 0.03 -0.07 0.00 0.00 -0.00 0.01 0.00 -0.02 66 1 0.09 -0.07 -0.22 -0.00 0.02 0.02 0.04 -0.08 -0.13 67 1 -0.23 -0.15 0.34 0.01 0.01 -0.01 -0.10 -0.07 0.14 68 1 -0.10 -0.29 -0.02 -0.01 -0.01 0.00 -0.01 -0.05 -0.01 69 1 -0.03 0.24 0.24 -0.00 0.01 0.02 0.00 0.04 0.02 70 1 0.07 -0.09 -0.22 0.03 -0.02 -0.07 -0.06 0.02 0.15 71 1 0.03 0.34 0.24 0.01 0.09 0.06 -0.02 -0.15 -0.10 72 1 0.15 0.25 -0.13 0.03 0.05 -0.03 -0.03 -0.04 0.03 73 1 -0.13 -0.05 0.32 -0.02 -0.02 0.05 0.02 0.02 -0.04 74 7 -0.01 -0.00 -0.00 -0.00 0.02 0.03 0.00 0.01 0.01 75 6 -0.01 0.00 0.00 0.07 -0.00 -0.00 0.01 -0.00 -0.00 76 6 0.00 -0.00 -0.00 -0.07 0.02 0.02 -0.01 0.00 0.00 77 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 -0.00 -0.00 78 6 0.00 -0.00 -0.00 0.03 0.03 0.04 0.00 0.01 0.01 79 6 0.00 0.00 0.00 -0.06 -0.03 -0.05 -0.01 -0.01 -0.01 80 6 0.00 0.00 0.01 0.02 -0.03 -0.04 -0.00 -0.01 -0.01 81 6 0.01 0.00 0.00 -0.02 -0.03 -0.04 -0.01 -0.00 -0.01 82 6 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 -0.01 0.00 0.01 83 6 -0.01 -0.00 -0.00 0.07 0.01 0.01 0.02 0.00 0.00 84 6 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 85 6 0.01 -0.00 -0.01 -0.03 0.03 0.04 -0.01 0.01 0.01 86 6 -0.01 0.01 0.01 0.06 -0.03 -0.05 0.01 -0.01 -0.01 87 1 0.00 0.03 0.05 0.01 -0.12 -0.19 -0.01 -0.05 -0.07 88 1 0.06 -0.04 -0.06 -0.27 0.17 0.27 -0.09 0.05 0.09 89 1 0.04 0.01 0.01 -0.28 -0.03 -0.05 -0.07 -0.01 -0.02 90 1 -0.03 -0.02 -0.03 0.16 0.14 0.26 0.04 0.03 0.05 91 1 0.01 -0.00 -0.00 -0.02 -0.13 -0.21 -0.01 -0.02 -0.03 92 1 -0.00 -0.00 -0.01 0.30 0.17 0.27 0.04 0.03 0.04 93 1 -0.02 0.00 0.00 0.30 -0.04 -0.08 0.05 -0.01 -0.01 94 1 0.01 -0.01 -0.02 -0.15 0.13 0.29 -0.02 0.02 0.04 166 167 168 A A A Frequencies -- 1144.4936 1148.3904 1166.6379 Red. masses -- 1.6198 1.6772 1.1628 Frc consts -- 1.2501 1.3032 0.9324 IR Inten -- 4.9971 0.0345 22.4079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 2 6 0.02 0.02 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.00 3 6 0.03 -0.01 0.00 0.02 0.05 -0.01 0.01 0.01 -0.00 4 6 0.00 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.03 -0.02 0.01 0.02 -0.05 0.01 0.01 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.04 0.01 0.01 -0.01 0.00 7 7 0.02 -0.02 0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 8 6 0.01 -0.07 -0.02 -0.00 0.04 0.02 -0.00 0.01 0.00 9 6 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 11 6 -0.00 0.01 0.00 0.01 -0.00 0.02 0.01 -0.00 0.01 12 6 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 13 6 -0.03 0.00 -0.05 0.01 -0.01 0.01 -0.00 0.00 0.00 14 6 -0.02 0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 15 6 0.01 0.01 0.04 -0.02 0.02 -0.03 -0.01 0.01 -0.01 16 6 0.04 -0.05 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 -0.01 -0.01 -0.03 0.01 0.00 0.02 -0.00 0.00 0.00 18 6 -0.01 0.06 0.03 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 19 6 -0.00 -0.05 -0.04 0.01 0.00 0.02 0.00 -0.01 0.01 20 1 -0.13 -0.08 -0.35 0.07 0.02 0.16 0.03 -0.00 0.06 21 1 -0.06 0.53 0.31 0.02 -0.17 -0.10 0.00 -0.04 -0.03 22 1 -0.04 0.05 -0.07 0.01 0.00 0.02 -0.02 0.03 -0.01 23 1 0.04 -0.06 0.12 -0.01 0.01 -0.01 0.01 -0.00 0.03 24 1 0.03 0.11 0.13 -0.04 -0.10 -0.14 -0.02 -0.05 -0.06 25 1 -0.07 0.06 -0.10 0.10 -0.06 0.14 0.06 -0.04 0.08 26 1 0.04 -0.08 0.02 -0.00 -0.01 -0.01 -0.03 0.07 -0.01 27 1 0.03 0.07 0.11 -0.01 0.01 -0.01 -0.01 -0.02 -0.03 28 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 29 7 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 30 7 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.03 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.01 0.02 33 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -0.00 -0.01 34 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.02 35 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.00 -0.01 -0.02 37 6 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.01 0.02 38 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.04 0.00 0.00 0.00 39 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 40 6 0.00 0.00 0.00 0.01 0.01 0.03 0.05 0.00 0.01 41 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.03 0.01 0.02 42 6 -0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 43 1 0.00 0.01 0.02 0.08 0.11 0.29 -0.04 -0.05 -0.13 44 1 0.02 -0.01 -0.01 0.23 -0.09 -0.22 -0.23 0.08 0.21 45 1 0.01 0.00 0.00 0.03 0.01 0.04 0.45 0.04 0.11 46 1 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 -0.10 -0.11 -0.29 47 1 0.00 -0.00 -0.01 0.08 -0.11 -0.29 -0.04 0.05 0.13 48 1 0.01 0.00 0.01 0.22 0.08 0.22 -0.23 -0.08 -0.21 49 1 0.00 -0.00 -0.00 0.04 -0.01 -0.04 0.44 -0.04 -0.09 50 1 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.10 0.11 0.28 51 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 52 7 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 53 7 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 54 6 -0.03 -0.02 0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.01 55 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 56 6 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 57 6 0.00 0.02 0.02 -0.00 0.01 0.01 0.00 0.01 0.01 58 6 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 59 6 0.00 0.03 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 60 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 61 6 -0.00 -0.05 -0.03 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 62 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 63 6 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 -0.01 0.00 64 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 65 6 -0.01 0.00 0.02 -0.00 0.01 0.01 0.00 0.01 0.00 66 1 -0.06 0.14 0.21 -0.03 0.08 0.12 -0.01 0.05 0.06 67 1 0.15 0.11 -0.22 0.09 0.06 -0.12 0.05 0.04 -0.07 68 1 0.01 0.06 0.02 -0.00 0.01 0.01 -0.03 -0.08 0.00 69 1 -0.01 -0.05 -0.02 -0.00 -0.01 0.00 -0.01 0.03 0.04 70 1 0.10 -0.03 -0.23 0.06 -0.01 -0.14 0.04 -0.00 -0.08 71 1 0.02 0.23 0.15 0.01 0.13 0.08 0.01 0.09 0.06 72 1 0.04 0.04 -0.04 0.01 0.01 -0.02 -0.04 -0.07 0.03 73 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 0.02 0.00 -0.05 74 7 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 -0.01 -0.01 0.04 -0.02 -0.03 0.01 -0.00 -0.00 76 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 77 6 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 0.00 78 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 79 6 0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 80 6 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 81 6 -0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 82 6 0.01 -0.00 -0.00 0.04 0.02 0.03 0.01 0.00 0.00 83 6 -0.00 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 84 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 85 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.00 0.00 0.00 86 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 87 1 -0.00 0.00 0.00 -0.07 -0.13 -0.21 -0.02 -0.02 -0.04 88 1 0.01 -0.01 -0.01 -0.19 0.11 0.18 -0.04 0.02 0.04 89 1 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.05 0.00 0.01 90 1 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.01 -0.02 -0.03 91 1 -0.01 0.03 0.05 -0.06 0.13 0.20 -0.01 0.02 0.03 92 1 -0.05 -0.03 -0.05 -0.18 -0.10 -0.15 -0.04 -0.02 -0.03 93 1 -0.03 0.01 0.01 -0.03 0.02 0.03 0.05 -0.00 -0.01 94 1 0.02 -0.01 -0.02 0.03 -0.01 -0.01 -0.01 0.01 0.03 169 170 171 A A A Frequencies -- 1171.6696 1172.8537 1173.6281 Red. masses -- 1.1649 1.1067 1.2042 Frc consts -- 0.9422 0.8970 0.9773 IR Inten -- 31.7724 0.1350 1.0994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 3 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 4 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 6 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 6 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 10 6 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 11 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.02 12 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 16 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 20 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.06 21 1 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.08 0.05 22 1 0.02 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 23 1 -0.02 0.00 -0.05 0.00 -0.00 0.00 0.01 -0.00 0.02 24 1 0.03 0.11 0.13 -0.00 -0.01 -0.01 -0.03 -0.08 -0.10 25 1 -0.15 0.10 -0.22 0.02 -0.01 0.03 0.15 -0.10 0.21 26 1 0.10 -0.27 0.00 -0.02 0.04 -0.00 -0.11 0.32 0.00 27 1 0.02 0.10 0.13 -0.00 -0.02 -0.02 -0.03 -0.12 -0.15 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 30 7 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 0.00 0.00 31 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 32 6 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 33 6 0.01 -0.00 -0.01 0.04 -0.00 -0.00 -0.01 0.00 0.01 34 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 0.01 -0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 36 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 37 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 38 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.00 0.01 39 6 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 40 6 0.01 0.00 0.01 -0.04 -0.00 -0.00 -0.01 -0.00 -0.01 41 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.03 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 43 1 0.01 0.01 0.01 0.07 0.09 0.23 -0.01 -0.01 -0.03 44 1 -0.02 0.00 0.01 0.31 -0.12 -0.30 0.03 -0.01 -0.02 45 1 0.08 0.01 0.02 -0.40 -0.03 -0.09 -0.13 -0.01 -0.04 46 1 -0.02 -0.02 -0.05 0.06 0.07 0.18 0.03 0.03 0.09 47 1 0.00 -0.00 -0.01 -0.07 0.09 0.23 -0.02 0.01 0.03 48 1 -0.03 -0.01 -0.02 -0.32 -0.12 -0.31 0.02 0.01 0.02 49 1 0.09 -0.01 -0.02 0.42 -0.03 -0.08 -0.13 0.01 0.04 50 1 -0.02 0.02 0.06 -0.07 0.07 0.19 0.03 -0.03 -0.09 51 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 53 7 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 54 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 56 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 57 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 58 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 62 6 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 63 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 64 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 1 0.02 -0.08 -0.10 0.00 -0.01 -0.01 -0.00 0.01 0.01 67 1 -0.12 -0.09 0.17 -0.01 -0.01 0.02 0.03 0.02 -0.04 68 1 0.11 0.30 0.01 0.01 0.03 0.00 -0.04 -0.12 -0.01 69 1 0.03 -0.12 -0.16 0.00 -0.01 -0.02 -0.02 0.05 0.07 70 1 -0.04 -0.00 0.10 -0.00 -0.00 0.01 0.02 -0.00 -0.05 71 1 -0.02 -0.16 -0.10 -0.00 -0.01 -0.01 0.01 0.10 0.06 72 1 0.13 0.22 -0.11 0.01 0.02 -0.01 -0.08 -0.14 0.07 73 1 -0.06 -0.01 0.17 -0.01 -0.00 0.01 0.04 0.00 -0.11 74 7 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 75 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.02 77 6 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.01 -0.01 78 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 79 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 80 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 81 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 82 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 84 6 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.01 0.01 85 6 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 86 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 87 1 -0.05 -0.06 -0.10 0.00 0.00 0.01 -0.03 -0.04 -0.07 88 1 -0.14 0.08 0.13 0.01 -0.01 -0.01 -0.15 0.08 0.13 89 1 0.31 0.03 0.05 -0.02 -0.00 -0.00 0.39 0.05 0.07 90 1 -0.08 -0.09 -0.16 0.00 0.01 0.01 -0.10 -0.12 -0.21 91 1 -0.04 0.06 0.09 -0.00 0.00 0.00 -0.03 0.05 0.07 92 1 -0.14 -0.07 -0.11 0.00 0.00 0.00 -0.17 -0.08 -0.13 93 1 0.27 -0.03 -0.06 -0.01 0.00 0.00 0.38 -0.05 -0.10 94 1 -0.06 0.08 0.16 0.00 -0.00 -0.00 -0.08 0.11 0.22 172 173 174 A A A Frequencies -- 1173.8398 1175.6793 1175.8074 Red. masses -- 1.1658 1.1216 1.1189 Frc consts -- 0.9465 0.9134 0.9114 IR Inten -- 27.0152 5.4929 2.8303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 11 6 0.02 -0.01 0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 12 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.04 -0.01 -0.10 0.02 0.00 0.04 -0.00 -0.00 -0.01 21 1 -0.01 0.13 0.08 0.00 -0.04 -0.03 -0.00 0.01 0.01 22 1 0.02 -0.04 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 23 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.03 -0.11 -0.14 0.01 0.02 0.03 -0.00 -0.00 -0.01 25 1 0.19 -0.13 0.28 -0.04 0.03 -0.06 0.01 -0.00 0.01 26 1 -0.15 0.43 0.00 0.04 -0.11 -0.00 -0.01 0.01 -0.00 27 1 -0.04 -0.16 -0.20 0.01 0.04 0.05 -0.00 -0.01 -0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.09 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 -0.02 -0.02 -0.05 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-0.01 0.03 65 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 66 1 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.05 -0.15 -0.20 67 1 -0.10 -0.07 0.13 -0.01 -0.01 0.02 -0.23 -0.16 0.32 68 1 0.11 0.31 0.02 -0.00 -0.01 -0.00 0.15 0.42 0.01 69 1 0.04 -0.13 -0.17 -0.00 0.01 0.01 0.04 -0.14 -0.18 70 1 -0.03 0.00 0.08 0.02 -0.00 -0.04 0.11 -0.01 -0.24 71 1 -0.02 -0.17 -0.10 0.01 0.08 0.05 0.03 0.36 0.22 72 1 0.16 0.27 -0.13 -0.06 -0.10 0.05 -0.20 -0.34 0.15 73 1 -0.08 -0.01 0.21 0.03 0.00 -0.07 0.07 0.01 -0.20 74 7 0.01 0.00 0.01 -0.00 0.02 0.02 0.00 -0.00 -0.00 75 6 0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 77 6 0.00 0.00 0.00 0.04 -0.00 -0.00 -0.01 0.00 0.00 78 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.01 0.00 0.00 79 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 80 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 6 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 83 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 84 6 -0.02 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 85 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 87 1 0.03 0.04 0.07 0.08 0.12 0.19 -0.01 -0.01 -0.02 88 1 0.10 -0.06 -0.09 0.26 -0.15 -0.25 -0.02 0.01 0.02 89 1 -0.17 -0.02 -0.03 -0.40 -0.04 -0.06 0.01 -0.00 -0.00 90 1 0.04 0.05 0.08 0.08 0.09 0.17 0.00 0.00 0.00 91 1 -0.01 0.02 0.04 -0.07 0.13 0.21 0.01 -0.02 -0.03 92 1 -0.04 -0.02 -0.03 -0.31 -0.16 -0.25 0.06 0.03 0.05 93 1 0.01 0.00 0.00 0.43 -0.05 -0.10 -0.10 0.01 0.02 94 1 0.00 -0.00 -0.00 -0.07 0.10 0.20 0.02 -0.02 -0.05 175 176 177 A A A Frequencies -- 1184.7402 1213.8878 1226.3757 Red. masses -- 1.2966 2.4895 3.2510 Frc consts -- 1.0723 2.1613 2.8808 IR Inten -- 22.7619 5.0840 95.7333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.07 -0.03 2 6 0.01 0.02 -0.00 0.05 0.09 -0.02 0.05 -0.05 0.02 3 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.01 4 6 -0.02 -0.00 -0.00 -0.10 0.00 -0.00 -0.01 0.05 -0.01 5 6 -0.02 0.00 0.00 0.02 0.01 -0.00 0.04 -0.02 0.00 6 6 0.00 -0.00 -0.01 0.05 -0.09 0.02 -0.03 -0.04 0.01 7 7 0.02 -0.01 0.03 -0.00 -0.04 -0.02 -0.00 -0.01 -0.00 8 6 0.01 -0.05 -0.01 -0.03 0.10 0.02 -0.00 0.01 -0.00 9 6 -0.00 -0.02 -0.01 0.02 0.01 0.05 0.00 -0.00 0.01 10 6 -0.00 0.02 0.01 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 11 6 0.01 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 12 6 -0.01 0.00 -0.01 0.02 -0.05 -0.00 0.00 -0.01 -0.00 13 6 -0.01 0.01 -0.02 -0.03 0.04 -0.03 -0.01 0.01 -0.01 14 6 -0.01 0.02 -0.02 -0.01 0.06 0.02 -0.00 0.02 0.01 15 6 -0.02 0.04 0.00 -0.02 0.01 -0.03 0.00 0.00 0.01 16 6 0.04 -0.03 0.05 -0.01 -0.01 -0.04 0.00 -0.00 -0.00 17 6 -0.03 0.04 -0.04 0.02 0.00 0.03 -0.00 0.00 -0.00 18 6 -0.00 -0.03 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 19 6 0.02 -0.03 0.01 0.02 -0.02 0.03 0.00 -0.00 0.01 20 1 0.14 -0.00 0.31 0.05 -0.01 0.11 0.02 -0.00 0.04 21 1 0.03 -0.33 -0.20 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 22 1 -0.33 0.55 -0.31 0.12 -0.19 0.13 -0.00 0.00 -0.00 23 1 0.11 -0.03 0.35 -0.05 -0.01 -0.17 -0.01 -0.01 -0.04 24 1 0.01 0.04 0.05 -0.04 -0.22 -0.22 -0.01 -0.04 -0.04 25 1 -0.01 0.01 -0.01 0.02 0.00 0.04 0.01 -0.00 0.02 26 1 -0.01 0.06 0.01 0.05 -0.20 -0.03 0.00 -0.01 -0.00 27 1 -0.00 -0.02 -0.02 0.05 0.11 0.17 0.01 0.02 0.04 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 7 0.00 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.01 -0.00 -0.01 0.05 -0.01 -0.01 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.01 -0.02 -0.01 -0.03 -0.00 0.00 -0.00 33 6 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 35 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.08 0.01 0.04 0.01 0.00 0.01 37 6 0.01 -0.00 -0.00 0.08 -0.02 -0.04 0.01 -0.00 -0.00 38 6 0.01 0.00 0.01 0.05 0.01 0.02 0.01 -0.00 -0.00 39 6 0.00 0.00 0.01 -0.02 0.01 0.03 -0.00 0.00 0.00 40 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 0.00 0.00 42 6 -0.01 -0.00 -0.00 -0.05 -0.01 -0.03 -0.01 -0.00 -0.00 43 1 -0.02 -0.01 -0.04 -0.11 -0.09 -0.25 -0.02 -0.01 -0.04 44 1 -0.00 0.00 0.01 -0.04 0.03 0.07 -0.01 0.00 0.01 45 1 -0.05 -0.01 -0.02 -0.11 -0.02 -0.05 -0.00 -0.00 -0.00 46 1 0.01 0.02 0.04 0.03 0.07 0.19 0.00 0.01 0.03 47 1 -0.02 0.02 0.04 -0.12 0.10 0.25 -0.01 0.01 0.02 48 1 0.00 -0.00 -0.00 -0.04 -0.03 -0.07 -0.00 -0.00 -0.01 49 1 -0.06 0.01 0.02 -0.11 0.02 0.04 -0.00 0.00 0.00 50 1 0.01 -0.02 -0.04 0.03 -0.08 -0.19 0.00 -0.01 -0.02 51 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 53 7 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.02 -0.04 -0.06 54 6 -0.01 -0.01 0.01 -0.03 -0.04 0.03 -0.03 -0.05 0.03 55 6 -0.00 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.00 0.02 56 6 0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 0.01 -0.02 57 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.02 58 6 0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 0.01 0.02 59 6 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 -0.00 0.03 0.02 60 6 -0.00 -0.00 0.00 -0.04 -0.04 0.04 0.01 0.03 -0.01 61 6 -0.00 -0.02 -0.01 -0.02 -0.06 -0.01 0.03 0.08 0.01 62 6 0.00 -0.01 -0.01 0.02 -0.00 -0.03 -0.02 0.01 0.04 63 6 0.00 0.01 0.01 -0.00 0.02 0.02 0.00 -0.03 -0.02 64 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 0.00 65 6 0.00 0.01 0.00 0.01 0.05 0.01 -0.01 -0.03 0.00 66 1 -0.01 0.02 0.03 -0.03 0.17 0.19 0.03 -0.17 -0.18 67 1 -0.01 -0.01 0.01 0.02 0.00 -0.04 -0.01 -0.01 0.02 68 1 0.03 0.10 0.01 0.05 0.16 0.03 -0.03 -0.12 -0.03 69 1 0.01 -0.04 -0.06 0.05 -0.09 -0.16 -0.05 0.09 0.15 70 1 0.02 0.00 -0.03 0.11 0.02 -0.22 0.03 0.01 -0.06 71 1 -0.00 -0.01 -0.00 -0.01 0.03 0.04 0.00 -0.02 -0.02 72 1 0.04 0.06 -0.04 0.09 0.12 -0.09 0.04 0.05 -0.04 73 1 -0.02 0.00 0.06 -0.06 0.02 0.18 -0.01 -0.00 0.03 74 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.10 0.15 75 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.04 -0.05 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.08 77 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.03 0.05 78 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 79 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 80 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.04 -0.02 -0.03 81 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.03 -0.05 82 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.03 -0.04 83 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.06 84 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 0.03 0.04 85 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.03 87 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.15 0.17 0.26 88 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.01 0.02 89 1 0.03 0.00 0.01 0.00 -0.00 -0.00 0.21 0.05 0.07 90 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.07 -0.11 -0.18 91 1 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.19 0.24 0.39 92 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 93 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.26 0.06 0.11 94 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.07 -0.15 -0.29 178 179 180 A A A Frequencies -- 1227.4077 1229.6234 1233.2219 Red. masses -- 2.9945 3.0545 2.8575 Frc consts -- 2.6580 2.7210 2.5605 IR Inten -- 120.8471 437.9468 37.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.04 0.02 -0.01 -0.07 0.02 -0.00 2 6 0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.04 -0.00 3 6 0.03 -0.02 0.00 -0.05 0.02 -0.01 0.05 -0.07 0.02 4 6 -0.03 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.01 -0.00 5 6 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.06 0.06 -0.02 6 6 0.03 0.03 -0.01 -0.02 -0.00 0.01 0.01 0.04 0.01 7 7 0.02 0.05 0.08 -0.04 -0.05 -0.11 -0.04 -0.03 -0.10 8 6 0.03 -0.10 0.00 -0.04 0.11 -0.00 -0.03 0.08 -0.01 9 6 -0.02 -0.01 -0.04 0.02 0.01 0.05 0.01 0.01 0.03 10 6 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 12 6 -0.02 0.03 -0.01 0.02 -0.03 0.01 0.01 -0.01 0.02 13 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.01 0.02 14 6 -0.00 -0.03 -0.03 0.01 0.03 0.03 0.01 0.00 0.02 15 6 -0.05 0.07 -0.05 0.07 -0.09 0.08 0.07 -0.10 0.07 16 6 -0.02 -0.00 -0.04 0.03 0.00 0.06 0.03 0.01 0.07 17 6 0.02 -0.01 0.03 -0.03 0.02 -0.05 -0.03 0.01 -0.05 18 6 0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 19 6 -0.00 -0.02 -0.02 -0.00 0.03 0.02 -0.01 0.04 0.01 20 1 0.06 -0.01 0.11 -0.09 0.01 -0.19 -0.11 0.02 -0.22 21 1 0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 22 1 0.08 -0.11 0.09 -0.13 0.18 -0.14 -0.13 0.19 -0.15 23 1 -0.03 0.00 -0.08 0.05 0.00 0.15 0.05 0.01 0.19 24 1 0.04 0.20 0.21 -0.04 -0.23 -0.24 -0.03 -0.15 -0.16 25 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 26 1 -0.03 0.13 0.02 0.03 -0.13 -0.02 0.02 -0.06 -0.01 27 1 -0.05 -0.11 -0.17 0.05 0.13 0.20 0.04 0.09 0.14 28 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 29 7 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 30 7 -0.02 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 31 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 32 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 35 6 -0.02 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 36 6 0.04 0.01 0.03 -0.03 -0.01 -0.02 0.03 0.01 0.02 37 6 0.05 -0.01 -0.03 -0.03 0.01 0.02 0.02 -0.01 -0.02 38 6 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 39 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 42 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 43 1 -0.05 -0.04 -0.11 0.03 0.03 0.07 -0.02 -0.02 -0.05 44 1 -0.02 0.01 0.04 0.02 -0.01 -0.03 -0.02 0.01 0.02 45 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 46 1 0.01 0.04 0.11 -0.01 -0.03 -0.07 0.01 0.02 0.06 47 1 -0.05 0.04 0.11 0.04 -0.03 -0.09 -0.03 0.02 0.06 48 1 -0.02 -0.01 -0.04 0.02 0.01 0.03 -0.02 -0.01 -0.02 49 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 50 1 0.02 -0.04 -0.11 -0.01 0.03 0.09 0.01 -0.03 -0.07 51 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 52 7 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 53 7 0.04 -0.05 -0.11 0.05 -0.05 -0.12 -0.03 -0.00 0.04 54 6 -0.07 -0.10 0.06 -0.07 -0.11 0.06 0.02 0.04 -0.01 55 6 -0.02 0.01 0.05 -0.02 0.02 0.06 0.00 -0.02 -0.02 56 6 0.03 0.02 -0.04 0.03 0.02 -0.04 -0.01 -0.00 0.01 57 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 58 6 0.01 0.03 0.01 0.01 0.04 0.01 -0.02 -0.03 0.01 59 6 -0.01 0.01 0.03 -0.01 -0.00 0.03 0.01 0.05 0.01 60 6 0.00 0.03 0.02 -0.01 0.02 0.03 0.03 0.03 -0.04 61 6 0.04 0.14 0.01 0.04 0.13 0.01 -0.01 -0.03 -0.00 62 6 -0.02 0.02 0.05 -0.02 0.02 0.05 -0.00 -0.01 -0.00 63 6 0.00 -0.04 -0.03 -0.00 -0.04 -0.03 0.00 0.01 0.00 64 6 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 65 6 -0.02 -0.03 0.02 -0.02 -0.03 0.02 0.00 -0.02 -0.02 66 1 0.04 -0.22 -0.24 0.04 -0.20 -0.22 0.00 -0.01 -0.02 67 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.03 68 1 -0.05 -0.17 -0.04 -0.04 -0.14 -0.03 -0.00 0.00 0.00 69 1 -0.05 0.11 0.18 -0.04 0.10 0.16 -0.01 0.02 0.04 70 1 0.12 0.02 -0.23 0.14 0.03 -0.28 -0.10 -0.02 0.20 71 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.02 72 1 0.08 0.12 -0.09 0.09 0.12 -0.09 -0.03 -0.04 0.03 73 1 -0.06 0.01 0.17 -0.07 0.02 0.20 0.06 -0.02 -0.18 74 7 -0.04 -0.03 -0.05 0.03 -0.03 -0.04 -0.06 -0.01 -0.02 75 6 -0.03 0.01 0.01 -0.07 0.01 0.01 0.01 0.01 0.01 76 6 -0.02 0.00 0.00 0.01 0.02 0.03 -0.03 -0.01 -0.01 77 6 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.00 0.01 78 6 -0.01 -0.02 -0.03 -0.00 0.01 0.01 -0.01 -0.02 -0.04 79 6 -0.02 0.02 0.03 0.04 -0.01 -0.01 -0.05 0.03 0.04 80 6 0.06 0.03 0.04 -0.05 -0.01 -0.01 0.12 0.04 0.06 81 6 0.07 -0.01 -0.02 -0.04 0.02 0.03 0.12 -0.04 -0.06 82 6 0.10 0.01 0.02 0.03 0.01 0.01 0.05 -0.00 -0.01 83 6 -0.01 0.03 0.05 0.01 0.00 0.01 -0.03 0.02 0.03 84 6 -0.02 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 85 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.02 0.03 86 6 -0.05 -0.01 -0.01 0.01 0.01 0.02 -0.06 -0.02 -0.03 87 1 -0.15 -0.17 -0.26 0.02 0.02 0.03 -0.17 -0.18 -0.29 88 1 -0.02 0.02 0.04 0.02 -0.02 -0.03 -0.04 0.04 0.07 89 1 -0.18 -0.04 -0.06 -0.02 -0.00 -0.01 -0.12 -0.02 -0.04 90 1 0.06 0.14 0.23 -0.00 -0.03 -0.04 0.07 0.18 0.30 91 1 -0.03 0.03 0.06 0.10 -0.12 -0.20 -0.10 0.14 0.22 92 1 -0.02 -0.03 -0.04 0.02 0.02 0.03 -0.05 -0.04 -0.07 93 1 -0.01 -0.00 0.00 0.11 -0.02 -0.05 -0.06 0.01 0.02 94 1 0.00 -0.04 -0.07 -0.03 0.09 0.18 0.03 -0.12 -0.24 181 182 183 A A A Frequencies -- 1234.4510 1241.2368 1243.6457 Red. masses -- 3.2244 3.4995 2.9979 Frc consts -- 2.8950 3.1766 2.7319 IR Inten -- 216.7202 45.2509 12.5428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 0.18 -0.01 0.00 -0.07 0.00 2 6 0.02 -0.01 -0.00 0.09 -0.07 0.00 -0.07 0.03 0.00 3 6 -0.01 -0.00 -0.01 -0.09 -0.03 0.00 0.06 0.08 -0.02 4 6 -0.00 0.01 0.02 0.01 0.12 -0.02 0.04 -0.06 0.01 5 6 0.01 0.00 -0.01 0.08 -0.09 0.02 -0.04 -0.03 0.01 6 6 -0.01 -0.01 -0.00 -0.11 -0.09 0.00 0.03 0.05 -0.00 7 7 0.00 0.00 0.00 0.02 -0.01 0.03 -0.03 0.01 -0.04 8 6 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.00 0.04 0.02 9 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 11 6 0.00 -0.00 -0.00 0.01 0.00 0.03 -0.01 -0.00 -0.03 12 6 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.00 0.03 0.02 13 6 0.00 -0.00 0.00 -0.05 0.04 -0.06 0.05 -0.05 0.06 14 6 0.00 -0.00 -0.00 -0.01 0.07 0.02 0.01 -0.08 -0.02 15 6 -0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.03 0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.03 0.04 17 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.02 18 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.02 0.03 -0.02 0.02 -0.03 20 1 0.00 0.00 0.00 0.10 -0.01 0.21 -0.10 0.01 -0.21 21 1 0.00 -0.00 0.00 0.00 -0.05 -0.04 -0.00 0.06 0.04 22 1 -0.00 0.01 -0.00 0.05 -0.07 0.05 -0.07 0.11 -0.08 23 1 -0.00 -0.00 -0.00 -0.08 -0.04 -0.26 0.08 0.04 0.28 24 1 0.00 0.01 0.01 -0.01 -0.07 -0.07 0.02 0.08 0.08 25 1 -0.00 0.00 -0.00 0.03 -0.00 0.05 -0.03 0.00 -0.05 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 27 1 -0.00 -0.00 -0.01 0.04 0.06 0.10 -0.04 -0.07 -0.12 28 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 29 7 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 30 7 0.00 -0.08 -0.19 -0.01 -0.00 0.01 -0.03 -0.00 -0.01 31 6 -0.22 0.02 0.04 -0.01 0.01 0.02 -0.06 0.03 0.07 32 6 0.01 0.03 0.08 -0.02 -0.00 -0.00 -0.05 0.01 0.01 33 6 0.05 -0.02 -0.05 0.01 -0.00 -0.01 0.03 -0.01 -0.03 34 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 35 6 0.06 0.01 0.03 -0.02 0.01 0.02 -0.04 0.02 0.05 36 6 -0.02 0.02 0.05 0.05 0.01 0.03 0.13 0.03 0.09 37 6 0.02 0.02 0.05 0.05 -0.01 -0.03 0.13 -0.03 -0.08 38 6 0.22 0.02 0.04 -0.02 -0.01 -0.03 -0.04 -0.02 -0.07 39 6 -0.01 0.03 0.09 -0.02 -0.00 -0.00 -0.05 -0.00 -0.01 40 6 -0.05 -0.02 -0.05 0.01 0.00 0.01 0.02 0.01 0.03 41 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.05 42 6 -0.06 0.01 0.03 -0.01 -0.01 -0.02 -0.04 -0.02 -0.05 43 1 -0.21 -0.17 -0.45 -0.03 -0.03 -0.08 -0.09 -0.09 -0.24 44 1 -0.01 -0.00 -0.01 -0.02 0.01 0.04 -0.06 0.04 0.09 45 1 -0.16 -0.03 -0.08 0.04 0.01 0.02 0.07 0.01 0.04 46 1 0.06 0.11 0.30 0.02 0.04 0.12 0.06 0.14 0.35 47 1 0.21 -0.17 -0.44 -0.04 0.04 0.10 -0.09 0.08 0.22 48 1 0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.06 -0.04 -0.09 49 1 0.15 -0.03 -0.08 0.01 -0.00 -0.01 0.09 -0.02 -0.05 50 1 -0.06 0.11 0.29 0.02 -0.05 -0.13 0.06 -0.13 -0.34 51 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 52 7 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 53 7 -0.00 0.00 0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.00 54 6 0.00 0.01 -0.00 -0.01 0.02 0.05 -0.00 -0.00 0.01 55 6 0.00 -0.00 -0.00 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 56 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.01 58 6 0.00 -0.00 -0.00 -0.03 -0.03 0.05 -0.01 -0.01 0.02 59 6 0.00 -0.00 -0.00 0.03 0.13 0.04 0.01 0.04 0.02 60 6 -0.00 -0.00 -0.00 0.08 0.08 -0.09 0.02 0.02 -0.02 61 6 -0.00 -0.01 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.02 62 6 0.00 -0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.02 0.00 0.05 -0.01 0.00 0.01 65 6 0.00 0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.01 -0.01 66 1 -0.00 0.02 0.02 0.04 -0.14 -0.17 0.01 -0.06 -0.07 67 1 0.00 0.00 -0.00 -0.05 -0.02 0.09 -0.01 -0.01 0.02 68 1 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 69 1 0.00 -0.01 -0.01 -0.08 0.14 0.25 -0.03 0.05 0.09 70 1 -0.01 -0.00 0.01 -0.14 -0.01 0.30 -0.03 -0.00 0.06 71 1 -0.00 -0.00 0.00 0.00 -0.08 -0.07 0.00 -0.02 -0.02 72 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 73 1 0.00 -0.00 -0.01 0.12 -0.06 -0.37 0.03 -0.01 -0.09 74 7 -0.00 -0.00 -0.00 0.02 -0.04 -0.04 0.02 0.01 0.02 75 6 -0.00 0.00 0.00 -0.05 -0.01 -0.01 0.03 -0.01 -0.02 76 6 -0.00 0.00 0.00 0.02 0.02 0.02 0.02 -0.00 -0.01 77 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 78 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.02 79 6 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.02 -0.02 -0.02 80 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.06 -0.02 -0.04 81 6 0.00 -0.00 -0.00 -0.04 0.02 0.04 -0.06 0.02 0.03 82 6 0.01 0.00 -0.00 0.05 0.00 0.00 -0.01 0.01 0.02 83 6 -0.00 0.00 0.00 0.01 0.01 0.02 0.02 -0.01 -0.01 84 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 85 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 86 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.03 0.01 0.02 87 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.08 0.09 0.15 88 1 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.02 -0.04 89 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 90 1 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.04 -0.11 -0.18 91 1 0.00 -0.00 -0.00 0.09 -0.12 -0.19 0.03 -0.04 -0.07 92 1 -0.00 -0.00 -0.00 0.02 0.02 0.03 0.02 0.02 0.04 93 1 0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.00 0.01 0.01 94 1 -0.00 -0.00 -0.00 -0.04 0.10 0.21 -0.02 0.06 0.11 184 185 186 A A A Frequencies -- 1253.5438 1263.6903 1270.0068 Red. masses -- 4.3232 3.4997 4.5847 Frc consts -- 4.0025 3.2928 4.3568 IR Inten -- 1.3011 1.9373 26.6354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.01 0.01 -0.00 0.00 0.17 -0.00 -0.00 2 6 0.12 -0.12 0.01 -0.06 -0.07 0.01 -0.02 0.03 -0.00 3 6 -0.18 -0.05 0.01 0.01 0.01 -0.00 -0.11 0.15 -0.04 4 6 0.03 0.15 -0.03 0.09 -0.01 0.00 0.04 -0.00 0.00 5 6 0.18 -0.07 0.01 -0.03 -0.01 0.00 -0.11 -0.15 0.04 6 6 -0.14 -0.08 0.01 -0.03 0.08 -0.02 -0.02 -0.03 0.00 7 7 -0.03 0.04 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 8 6 0.01 0.04 0.04 0.00 -0.12 -0.07 0.00 0.02 0.02 9 6 -0.02 0.04 -0.01 0.01 -0.06 -0.02 -0.00 0.01 0.00 10 6 -0.00 -0.02 -0.01 0.00 0.05 0.04 -0.00 -0.01 -0.01 11 6 -0.02 -0.00 -0.04 0.03 -0.00 0.05 -0.00 0.00 -0.01 12 6 -0.00 0.04 0.02 -0.01 -0.04 -0.04 0.00 0.00 0.00 13 6 0.07 -0.07 0.08 -0.08 0.07 -0.10 0.01 -0.01 0.01 14 6 0.02 -0.12 -0.05 -0.01 0.13 0.06 0.00 -0.02 -0.01 15 6 -0.01 0.01 -0.01 0.06 -0.05 0.08 -0.02 0.02 -0.02 16 6 0.01 0.02 0.03 0.01 -0.03 0.00 -0.00 0.00 -0.01 17 6 0.00 -0.02 -0.01 -0.02 0.02 -0.03 0.01 -0.01 0.01 18 6 0.01 0.02 0.03 -0.00 -0.04 -0.04 0.00 0.01 0.01 19 6 -0.03 0.02 -0.05 0.03 0.00 0.05 -0.00 -0.01 -0.01 20 1 -0.07 0.01 -0.15 0.04 0.01 0.11 0.01 -0.00 0.02 21 1 0.00 0.06 0.05 0.00 -0.09 -0.07 0.00 0.01 0.01 22 1 -0.10 0.16 -0.10 0.02 -0.06 0.01 0.00 -0.00 0.01 23 1 0.08 0.03 0.29 -0.12 -0.05 -0.40 0.02 0.01 0.04 24 1 0.04 0.15 0.17 -0.03 -0.10 -0.13 0.01 0.02 0.03 25 1 -0.03 0.00 -0.05 0.04 -0.01 0.07 -0.01 0.00 -0.01 26 1 0.01 -0.06 -0.01 -0.03 0.15 0.04 0.01 -0.04 -0.01 27 1 -0.07 -0.15 -0.26 0.10 0.20 0.33 -0.02 -0.05 -0.08 28 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 29 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.03 0.05 -0.01 30 7 0.00 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.01 0.02 -0.07 0.03 0.06 -0.02 0.01 0.01 32 6 -0.01 0.00 0.00 -0.03 0.01 0.03 -0.01 0.00 0.01 33 6 0.01 -0.00 -0.01 0.02 -0.01 -0.04 0.01 -0.00 -0.01 34 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 35 6 -0.01 0.00 0.01 0.00 0.01 0.03 -0.00 0.00 0.01 36 6 0.03 0.01 0.02 0.05 0.02 0.04 0.02 0.01 0.01 37 6 0.03 -0.01 -0.02 0.05 -0.02 -0.04 0.02 -0.01 -0.01 38 6 -0.04 -0.01 -0.03 -0.07 -0.02 -0.07 -0.02 -0.00 -0.01 39 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 40 6 0.01 0.01 0.02 0.02 0.01 0.04 0.01 0.00 0.01 41 6 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.01 42 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.00 -0.00 -0.01 43 1 0.00 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00 -0.00 -0.01 44 1 -0.01 0.01 0.02 -0.02 0.01 0.04 -0.00 0.00 0.01 45 1 0.05 0.01 0.03 0.11 0.02 0.06 0.02 0.00 0.01 46 1 0.01 0.02 0.07 0.04 0.08 0.20 0.01 0.02 0.06 47 1 -0.02 0.02 0.06 0.00 0.01 0.04 -0.00 0.01 0.01 48 1 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 -0.00 -0.00 -0.01 49 1 0.02 -0.00 -0.01 0.11 -0.02 -0.06 0.02 -0.01 -0.01 50 1 0.02 -0.04 -0.10 0.04 -0.08 -0.19 0.01 -0.02 -0.06 51 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 52 7 0.00 -0.01 0.00 0.00 0.00 -0.00 0.03 -0.05 0.01 53 7 0.01 0.02 0.00 -0.01 -0.04 0.01 0.01 0.01 -0.01 54 6 0.04 0.04 -0.05 0.06 0.05 -0.09 -0.02 -0.02 0.02 55 6 0.02 0.03 -0.02 0.02 0.02 -0.03 -0.01 -0.00 0.01 56 6 -0.02 -0.02 0.03 -0.02 -0.01 0.04 0.01 0.01 -0.01 57 6 -0.01 0.03 0.04 -0.00 0.03 0.03 0.00 -0.01 -0.01 58 6 0.03 0.01 -0.05 0.01 -0.01 -0.03 -0.00 0.01 0.01 59 6 -0.02 -0.13 -0.05 -0.01 -0.08 -0.04 0.00 0.02 0.01 60 6 -0.07 -0.07 0.08 -0.05 -0.04 0.06 0.01 0.01 -0.01 61 6 -0.01 0.06 0.06 0.01 0.10 0.06 0.00 -0.02 -0.02 62 6 0.02 0.04 -0.00 0.00 0.04 0.02 -0.00 -0.01 -0.00 63 6 0.00 -0.03 -0.02 0.00 -0.04 -0.03 -0.00 0.01 0.01 64 6 0.02 0.00 -0.04 0.02 0.01 -0.03 -0.00 -0.00 0.01 65 6 -0.00 0.04 0.03 -0.01 0.02 0.03 0.00 -0.00 -0.00 66 1 -0.04 0.15 0.18 -0.02 0.03 0.06 0.01 -0.02 -0.03 67 1 0.04 0.02 -0.07 0.03 0.01 -0.05 -0.01 -0.00 0.01 68 1 -0.01 -0.08 -0.03 -0.02 -0.11 -0.04 0.01 0.04 0.01 69 1 0.09 -0.18 -0.33 0.07 -0.14 -0.23 -0.02 0.05 0.08 70 1 0.06 0.00 -0.13 0.03 -0.01 -0.07 0.01 0.00 -0.02 71 1 -0.01 0.05 0.05 -0.00 0.04 0.04 0.00 -0.01 -0.01 72 1 -0.01 0.00 0.02 -0.07 -0.07 0.08 0.01 0.01 -0.02 73 1 -0.09 0.04 0.28 -0.09 0.03 0.27 0.01 -0.00 -0.05 74 7 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.11 -0.00 -0.00 75 6 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.15 0.09 0.14 76 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.05 0.03 0.06 77 6 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.04 -0.07 78 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 80 6 0.00 0.00 0.00 0.01 0.00 0.01 0.10 0.05 0.07 81 6 0.00 0.00 0.00 0.01 -0.00 -0.01 0.10 -0.05 -0.08 82 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.16 -0.08 -0.13 83 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06 84 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.04 0.07 85 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.05 86 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 87 1 -0.02 -0.03 -0.04 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 88 1 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.04 0.07 89 1 0.01 0.00 0.00 0.01 0.00 0.01 0.22 0.07 0.11 90 1 0.01 0.03 0.05 0.01 0.02 0.03 0.12 0.24 0.40 91 1 0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.04 0.07 92 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.06 -0.04 -0.07 93 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.21 -0.08 -0.12 94 1 -0.01 0.02 0.05 0.01 -0.02 -0.03 0.09 -0.23 -0.43 187 188 189 A A A Frequencies -- 1317.0235 1323.2387 1335.8140 Red. masses -- 4.8362 4.2525 1.8629 Frc consts -- 4.9425 4.3870 1.9585 IR Inten -- 377.0100 208.2012 0.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 2 6 0.04 -0.03 0.01 -0.05 0.03 -0.01 -0.01 -0.00 -0.00 3 6 -0.15 0.04 -0.01 -0.02 -0.20 0.05 -0.00 -0.02 0.01 4 6 0.00 -0.04 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 6 0.14 0.05 -0.01 -0.01 0.19 -0.05 0.00 0.02 -0.01 6 6 -0.04 -0.02 0.00 -0.05 -0.03 0.01 -0.01 0.01 0.00 7 7 -0.09 0.22 -0.03 0.04 -0.09 -0.01 -0.00 -0.02 -0.02 8 6 0.00 -0.13 -0.09 0.02 0.05 0.08 0.02 0.01 0.05 9 6 -0.01 -0.04 -0.05 0.00 0.02 0.02 0.00 0.01 0.01 10 6 0.02 0.03 0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.01 11 6 0.01 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 12 6 -0.01 0.02 -0.02 -0.00 -0.02 -0.02 -0.01 -0.02 -0.04 13 6 0.00 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.03 -0.04 14 6 0.02 -0.03 0.02 -0.01 0.03 -0.00 0.00 0.03 0.02 15 6 0.07 -0.05 0.11 -0.02 0.04 -0.02 0.00 -0.00 0.00 16 6 0.01 0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.01 0.00 17 6 -0.01 -0.01 -0.04 0.01 -0.01 0.02 -0.01 0.01 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 19 6 -0.01 0.03 0.00 0.00 -0.02 -0.01 0.01 0.00 0.02 20 1 -0.06 0.02 -0.11 0.05 -0.01 0.10 -0.02 -0.01 -0.05 21 1 0.01 -0.08 -0.05 -0.00 0.03 0.02 -0.00 -0.03 -0.03 22 1 -0.06 0.06 -0.08 0.01 -0.00 0.02 0.01 -0.02 0.01 23 1 -0.07 -0.01 -0.20 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 24 1 -0.01 0.04 0.00 0.03 0.07 0.11 0.04 0.14 0.18 25 1 -0.00 0.00 -0.00 0.04 -0.02 0.06 0.08 -0.03 0.13 26 1 -0.05 0.25 0.06 0.06 -0.22 -0.03 0.05 -0.16 -0.01 27 1 0.06 0.18 0.24 -0.06 -0.16 -0.22 -0.04 -0.11 -0.15 28 6 -0.02 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 29 7 -0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.00 -0.00 0.00 30 7 0.01 0.01 -0.01 0.23 -0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.01 0.02 -0.08 0.05 0.12 -0.03 -0.02 -0.05 32 6 -0.00 0.00 0.00 -0.01 0.02 0.06 -0.01 -0.00 -0.01 33 6 -0.01 -0.00 -0.00 -0.01 -0.02 -0.06 0.05 0.00 0.00 34 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 -0.04 35 6 0.00 -0.00 -0.01 0.04 -0.01 -0.02 -0.02 0.03 0.08 36 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 -0.00 0.04 0.10 37 6 -0.01 -0.00 -0.00 -0.04 0.01 0.03 -0.00 -0.04 -0.10 38 6 -0.01 0.00 0.01 -0.08 -0.05 -0.12 -0.03 0.02 0.05 39 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.06 -0.01 0.00 0.01 40 6 0.01 -0.00 -0.00 -0.02 0.02 0.06 0.05 -0.00 -0.00 41 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 0.04 42 6 0.00 -0.00 -0.01 0.04 0.01 0.02 -0.02 -0.03 -0.08 43 1 0.02 0.02 0.04 0.02 -0.02 -0.04 0.12 0.14 0.37 44 1 -0.01 0.01 0.02 0.03 -0.02 -0.05 -0.16 0.08 0.22 45 1 -0.03 -0.00 -0.01 0.28 0.05 0.13 -0.21 -0.02 -0.06 46 1 -0.01 -0.02 -0.04 0.09 0.11 0.28 -0.07 -0.07 -0.18 47 1 -0.01 0.02 0.04 0.03 0.01 0.03 0.13 -0.15 -0.37 48 1 0.01 0.01 0.02 0.03 0.02 0.05 -0.16 -0.08 -0.23 49 1 0.04 -0.01 -0.02 0.27 -0.05 -0.12 -0.21 0.02 0.06 50 1 0.02 -0.02 -0.06 0.09 -0.11 -0.27 -0.07 0.07 0.18 51 6 0.02 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 52 7 0.01 -0.03 0.01 -0.03 0.04 -0.01 -0.00 0.00 -0.00 53 7 0.11 0.21 -0.05 0.04 0.09 0.01 0.00 0.02 0.01 54 6 -0.08 -0.04 0.14 -0.02 -0.04 0.02 -0.00 -0.00 -0.00 55 6 -0.02 0.00 0.06 -0.00 0.01 0.02 0.00 0.01 -0.00 56 6 0.01 -0.03 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 57 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 58 6 0.02 0.03 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 59 6 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.02 -0.01 60 6 -0.02 -0.03 0.02 -0.01 0.00 0.01 -0.00 0.02 0.02 61 6 -0.01 -0.12 -0.08 0.02 -0.05 -0.08 0.01 -0.01 -0.04 62 6 0.01 -0.02 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 63 6 -0.02 0.02 0.05 -0.02 -0.01 0.03 -0.01 -0.01 0.01 64 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 65 6 0.01 0.03 -0.01 -0.00 0.02 0.02 -0.01 0.01 0.02 66 1 0.00 0.07 0.04 0.03 -0.06 -0.10 0.03 -0.08 -0.11 67 1 -0.01 -0.01 0.02 0.03 0.02 -0.05 0.05 0.02 -0.07 68 1 0.04 0.20 0.06 0.05 0.21 0.04 0.03 0.11 0.02 69 1 -0.04 0.13 0.16 -0.06 0.15 0.22 -0.03 0.08 0.12 70 1 0.01 0.03 0.01 0.05 0.01 -0.11 -0.00 0.00 0.00 71 1 -0.00 0.01 0.01 -0.00 -0.04 -0.03 -0.00 -0.00 0.01 72 1 0.15 0.19 -0.16 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 73 1 0.12 -0.01 -0.30 -0.00 0.01 0.02 -0.01 0.01 0.03 74 7 0.00 -0.00 -0.02 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 75 6 0.02 0.03 0.04 -0.02 0.01 0.02 -0.00 -0.00 -0.01 76 6 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 77 6 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 78 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 79 6 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 80 6 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 81 6 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 82 6 -0.02 0.03 0.04 -0.02 -0.01 -0.02 -0.00 0.01 0.01 83 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 84 6 0.02 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 85 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 86 6 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 87 1 0.05 0.06 0.10 0.01 0.00 0.01 0.02 0.04 0.06 88 1 -0.03 0.02 0.03 -0.00 0.00 0.00 -0.02 0.02 0.03 89 1 -0.11 -0.02 -0.03 0.04 0.01 0.02 -0.05 -0.01 -0.01 90 1 -0.04 -0.08 -0.14 0.02 0.03 0.05 -0.02 -0.02 -0.04 91 1 -0.04 0.06 0.10 0.01 -0.00 -0.01 0.01 -0.02 -0.03 92 1 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 93 1 0.10 -0.02 -0.03 0.04 -0.01 -0.02 -0.03 0.00 0.01 94 1 0.03 -0.07 -0.14 0.02 -0.03 -0.05 -0.01 0.00 0.01 190 191 192 A A A Frequencies -- 1336.6496 1337.2265 1337.5275 Red. masses -- 1.7630 1.8561 1.8550 Frc consts -- 1.8559 1.9555 1.9553 IR Inten -- 147.3925 14.0923 8.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 0.01 2 6 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.02 -0.00 3 6 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 -0.02 0.00 4 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 5 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.02 0.02 -0.00 6 6 0.01 -0.02 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 7 7 0.00 0.02 0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 8 6 -0.03 -0.01 -0.06 -0.02 -0.01 -0.04 0.01 -0.00 0.02 9 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 11 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 12 6 0.01 0.03 0.05 0.01 0.03 0.04 -0.01 -0.01 -0.02 13 6 0.01 0.03 0.05 0.01 0.03 0.05 -0.01 -0.02 -0.02 14 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.01 0.01 0.02 15 6 -0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.00 0.01 16 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 18 6 0.01 0.01 0.02 0.01 0.01 0.03 -0.00 -0.00 -0.01 19 6 -0.02 -0.00 -0.04 -0.02 -0.01 -0.04 0.01 0.00 0.01 20 1 0.05 0.01 0.11 0.06 0.01 0.14 -0.02 -0.00 -0.05 21 1 0.00 0.06 0.05 0.00 0.06 0.06 -0.00 -0.03 -0.03 22 1 -0.02 0.04 -0.02 -0.03 0.05 -0.03 0.00 -0.01 0.00 23 1 -0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.00 -0.01 -0.02 24 1 -0.06 -0.18 -0.23 -0.05 -0.17 -0.21 0.02 0.08 0.10 25 1 -0.10 0.04 -0.16 -0.09 0.04 -0.15 0.04 -0.02 0.07 26 1 -0.06 0.19 0.01 -0.05 0.16 0.01 0.02 -0.07 -0.00 27 1 0.04 0.13 0.17 0.03 0.11 0.14 -0.02 -0.05 -0.07 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 30 7 0.01 0.03 0.07 0.02 -0.02 -0.05 0.01 0.01 0.03 31 6 -0.00 -0.03 -0.07 -0.02 0.01 0.04 -0.00 -0.01 -0.03 32 6 0.03 -0.02 -0.04 -0.03 0.01 0.03 0.01 -0.01 -0.02 33 6 0.02 0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 0.01 34 6 0.04 0.00 0.01 -0.02 -0.01 -0.03 0.02 0.00 0.00 35 6 -0.00 0.01 0.03 -0.01 0.01 0.02 0.00 0.01 0.02 36 6 -0.07 0.01 0.04 0.05 0.01 0.02 -0.03 0.01 0.02 37 6 0.06 -0.00 0.00 -0.06 -0.02 -0.05 0.03 -0.00 -0.00 38 6 -0.01 -0.02 -0.06 -0.01 0.02 0.06 -0.01 -0.01 -0.03 39 6 -0.03 -0.02 -0.04 0.02 0.01 0.04 -0.01 -0.01 -0.02 40 6 -0.00 0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 0.01 41 6 -0.03 0.01 0.02 0.03 -0.00 -0.00 -0.01 0.01 0.01 42 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 43 1 -0.05 -0.06 -0.15 0.11 0.12 0.32 -0.02 -0.02 -0.07 44 1 0.10 -0.04 -0.09 -0.17 0.07 0.19 0.05 -0.02 -0.04 45 1 0.18 0.02 0.07 -0.22 -0.03 -0.07 0.08 0.01 0.03 46 1 0.06 0.10 0.27 -0.08 -0.11 -0.28 0.03 0.05 0.13 47 1 0.11 -0.12 -0.30 -0.02 0.02 0.05 0.05 -0.06 -0.15 48 1 -0.16 -0.07 -0.18 0.05 0.01 0.04 -0.08 -0.04 -0.10 49 1 -0.25 0.03 0.08 0.11 -0.02 -0.04 -0.12 0.01 0.04 50 1 -0.09 0.12 0.32 0.05 -0.07 -0.19 -0.04 0.06 0.15 51 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 7 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 53 7 -0.00 0.02 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 54 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.03 -0.03 55 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.00 56 6 -0.00 -0.00 0.00 0.01 0.02 0.00 0.02 0.03 -0.01 57 6 -0.00 0.01 0.01 0.01 0.01 -0.01 0.02 -0.00 -0.03 58 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.03 0.01 0.06 59 6 -0.01 -0.02 -0.00 -0.02 -0.00 0.04 -0.02 0.03 0.07 60 6 -0.00 0.02 0.02 0.02 0.01 -0.03 0.03 -0.03 -0.07 61 6 0.02 -0.01 -0.04 -0.00 -0.01 -0.00 -0.03 0.00 0.06 62 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 63 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.04 -0.01 64 6 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.03 0.03 65 6 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.02 -0.04 -0.07 66 1 0.03 -0.10 -0.13 -0.01 0.02 0.03 -0.07 0.21 0.29 67 1 0.06 0.03 -0.08 -0.01 -0.00 0.02 -0.12 -0.05 0.19 68 1 0.04 0.12 0.02 -0.00 -0.00 0.00 -0.06 -0.20 -0.02 69 1 -0.03 0.09 0.13 -0.01 0.02 0.03 0.04 -0.12 -0.16 70 1 0.01 0.00 -0.03 0.08 -0.01 -0.18 0.12 -0.01 -0.26 71 1 -0.00 -0.02 -0.01 -0.00 -0.11 -0.08 0.00 -0.14 -0.13 72 1 -0.02 -0.03 0.02 -0.07 -0.10 0.06 -0.07 -0.11 0.06 73 1 -0.03 0.01 0.08 -0.06 0.01 0.15 -0.05 -0.01 0.10 74 7 0.01 0.01 0.02 0.03 0.01 0.01 0.02 -0.02 -0.04 75 6 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 0.05 0.07 76 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 77 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.04 -0.01 -0.01 78 6 0.00 0.00 0.01 -0.00 0.01 0.02 -0.02 0.01 0.01 79 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.01 -0.03 -0.05 80 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 0.02 -0.03 -0.04 81 6 0.01 0.01 0.02 0.01 0.03 0.04 -0.04 0.02 0.03 82 6 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.01 0.01 83 6 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 84 6 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.01 -0.00 -0.01 85 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 86 6 0.00 0.01 0.02 0.01 0.03 0.04 0.01 0.01 0.02 87 1 -0.04 -0.06 -0.10 -0.08 -0.13 -0.20 0.01 0.00 0.01 88 1 0.05 -0.04 -0.06 0.09 -0.07 -0.12 -0.02 0.00 0.00 89 1 0.10 0.02 0.02 0.18 0.03 0.04 -0.02 -0.01 -0.01 90 1 0.04 0.06 0.10 0.07 0.10 0.17 -0.02 -0.05 -0.09 91 1 0.01 -0.01 -0.01 -0.03 0.07 0.10 -0.09 0.17 0.27 92 1 -0.01 -0.00 -0.00 0.04 0.04 0.06 0.13 0.09 0.14 93 1 -0.02 0.00 0.01 0.08 -0.02 -0.02 0.24 -0.05 -0.07 94 1 -0.01 0.02 0.04 0.02 -0.02 -0.04 0.08 -0.14 -0.26 193 194 195 A A A Frequencies -- 1338.6161 1340.2747 1340.8355 Red. masses -- 1.8142 1.8401 1.7591 Frc consts -- 1.9153 1.9475 1.8633 IR Inten -- 16.0671 143.9146 71.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.01 3 6 0.01 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.00 -0.00 4 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 5 6 -0.01 0.00 -0.00 0.03 -0.03 0.01 -0.00 0.03 -0.00 6 6 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 7 7 -0.00 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 0.02 -0.01 8 6 0.01 0.01 0.02 0.02 -0.01 0.02 0.00 -0.01 0.00 9 6 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 10 6 -0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 11 6 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 12 6 -0.00 -0.01 -0.02 -0.02 -0.02 -0.04 -0.00 -0.01 -0.01 13 6 -0.00 -0.02 -0.02 -0.01 -0.04 -0.05 -0.00 -0.02 -0.01 14 6 0.00 0.02 0.02 0.02 0.02 0.05 0.01 0.00 0.01 15 6 -0.00 -0.00 -0.01 0.01 -0.02 0.01 0.01 -0.00 0.01 16 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 17 6 -0.00 0.01 -0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.00 0.00 -0.01 19 6 0.01 0.00 0.02 0.02 0.01 0.04 0.00 0.00 0.01 20 1 -0.02 -0.01 -0.05 -0.09 -0.01 -0.19 -0.02 -0.00 -0.05 21 1 -0.00 -0.03 -0.03 -0.00 -0.10 -0.09 -0.00 -0.03 -0.03 22 1 0.01 -0.02 0.01 0.02 -0.04 0.01 -0.00 -0.00 -0.00 23 1 0.01 -0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 24 1 0.02 0.07 0.09 0.05 0.18 0.21 0.02 0.06 0.07 25 1 0.05 -0.02 0.07 0.10 -0.04 0.16 0.03 -0.01 0.05 26 1 0.02 -0.07 -0.01 0.03 -0.10 0.00 0.01 -0.03 0.00 27 1 -0.02 -0.06 -0.07 -0.02 -0.07 -0.08 -0.01 -0.02 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.00 0.00 -0.05 0.00 0.00 0.02 0.01 0.01 31 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 32 6 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 34 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 35 6 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 0.01 36 6 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 0.01 37 6 0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 -0.00 -0.01 38 6 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 39 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 40 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 41 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 42 6 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.01 43 1 -0.00 -0.00 -0.01 -0.05 -0.05 -0.14 0.01 0.01 0.02 44 1 0.00 -0.00 -0.00 0.06 -0.03 -0.08 -0.00 0.00 0.01 45 1 0.01 0.00 0.00 0.03 -0.00 -0.00 0.02 0.00 0.01 46 1 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.02 0.04 47 1 0.01 -0.01 -0.02 -0.05 0.05 0.12 0.03 -0.03 -0.09 48 1 -0.01 -0.01 -0.02 0.05 0.03 0.07 -0.04 -0.02 -0.05 49 1 -0.02 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 0.01 50 1 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.04 51 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 53 7 0.01 -0.02 -0.03 -0.02 0.03 0.05 0.03 0.03 -0.04 54 6 -0.01 0.03 0.06 0.02 -0.02 -0.05 -0.02 -0.01 0.03 55 6 -0.01 -0.00 0.03 0.02 0.01 -0.04 -0.02 -0.01 0.03 56 6 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 57 6 -0.02 -0.02 0.02 0.01 0.04 0.01 0.01 -0.02 -0.02 58 6 0.02 -0.01 -0.06 -0.01 0.01 0.02 -0.01 0.00 0.03 59 6 0.04 0.02 -0.07 -0.04 -0.05 0.04 -0.00 0.04 0.03 60 6 -0.03 -0.01 0.05 0.02 0.05 -0.00 -0.00 -0.06 -0.04 61 6 -0.00 0.02 0.01 0.02 -0.02 -0.06 -0.02 -0.00 0.04 62 6 0.00 0.02 0.01 0.00 -0.03 -0.02 -0.00 0.01 0.02 63 6 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.01 64 6 0.01 -0.01 -0.03 -0.02 -0.02 0.02 0.01 0.03 0.00 65 6 -0.01 0.02 0.03 -0.01 0.00 0.01 0.02 -0.02 -0.04 66 1 0.02 -0.04 -0.06 0.04 -0.13 -0.17 -0.07 0.21 0.27 67 1 0.03 0.00 -0.05 0.08 0.05 -0.12 -0.13 -0.07 0.20 68 1 -0.00 -0.02 -0.01 0.05 0.18 0.02 -0.05 -0.17 -0.01 69 1 0.03 -0.04 -0.08 -0.07 0.16 0.24 0.05 -0.13 -0.19 70 1 -0.17 0.01 0.36 0.12 -0.01 -0.26 0.02 0.00 -0.05 71 1 0.01 0.23 0.18 -0.01 -0.18 -0.13 0.01 -0.01 -0.02 72 1 0.12 0.18 -0.11 -0.10 -0.15 0.09 0.03 0.04 -0.03 73 1 0.11 -0.01 -0.29 -0.11 0.02 0.30 0.04 -0.02 -0.12 74 7 0.01 0.00 0.01 -0.01 0.02 0.03 0.00 0.04 0.06 75 6 0.02 0.02 0.04 0.01 -0.01 -0.02 -0.00 -0.04 -0.06 76 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.04 77 6 -0.04 0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 0.02 78 6 -0.01 0.02 0.03 0.01 0.01 0.02 0.04 0.01 0.01 79 6 0.02 -0.04 -0.06 0.01 -0.01 -0.02 0.00 0.02 0.03 80 6 -0.02 -0.04 -0.07 -0.03 -0.01 -0.02 -0.07 0.02 0.03 81 6 0.01 0.05 0.07 0.04 0.02 0.04 0.07 0.00 0.00 82 6 0.01 -0.03 -0.05 0.01 -0.02 -0.04 -0.01 -0.03 -0.05 83 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 84 6 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.00 0.01 0.02 85 6 -0.02 -0.02 -0.03 -0.02 -0.00 -0.00 -0.03 0.01 0.02 86 6 0.02 0.04 0.06 0.00 0.02 0.03 -0.01 0.00 0.00 87 1 -0.12 -0.19 -0.29 -0.09 -0.14 -0.21 -0.08 -0.11 -0.18 88 1 0.13 -0.11 -0.18 0.11 -0.08 -0.13 0.11 -0.07 -0.11 89 1 0.21 0.03 0.05 0.15 0.02 0.03 0.18 0.03 0.05 90 1 0.08 0.11 0.18 0.07 0.10 0.17 0.09 0.16 0.26 91 1 -0.08 0.15 0.24 -0.01 0.01 0.02 0.10 -0.17 -0.28 92 1 0.11 0.08 0.14 -0.00 0.01 0.01 -0.16 -0.10 -0.16 93 1 0.16 -0.03 -0.04 -0.03 0.01 0.02 -0.23 0.05 0.07 94 1 0.05 -0.06 -0.11 -0.01 0.04 0.08 -0.09 0.17 0.32 196 197 198 A A A Frequencies -- 1350.9910 1356.1361 1357.2800 Red. masses -- 1.6781 3.9565 6.0831 Frc consts -- 1.8046 4.2872 6.6026 IR Inten -- 72.4895 50.2303 54.8868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.10 0.00 0.00 0.03 -0.00 0.01 2 6 0.01 -0.00 0.00 0.01 0.06 -0.01 0.01 0.02 0.00 3 6 -0.01 -0.02 0.00 0.04 -0.05 0.01 -0.02 0.02 -0.01 4 6 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 0.00 0.00 0.04 0.05 -0.01 0.01 -0.00 -0.00 6 6 -0.00 -0.01 -0.02 0.00 -0.05 0.01 -0.01 0.04 0.01 7 7 0.04 0.01 0.07 -0.04 0.05 -0.03 -0.01 -0.07 -0.07 8 6 -0.02 -0.00 -0.04 -0.01 -0.01 -0.03 0.10 0.00 0.20 9 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.03 -0.10 -0.13 10 6 0.01 -0.00 0.01 0.01 -0.02 0.01 -0.08 0.18 -0.03 11 6 0.02 -0.00 0.03 -0.02 0.03 -0.01 0.12 -0.11 0.15 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.09 -0.11 13 6 -0.03 0.04 -0.04 -0.01 -0.04 -0.04 -0.06 0.24 0.05 14 6 0.06 -0.06 0.08 0.05 -0.03 0.07 0.05 -0.13 0.01 15 6 -0.04 -0.02 -0.11 0.02 0.05 0.08 0.01 0.04 0.05 16 6 -0.01 0.00 -0.03 -0.02 -0.01 -0.04 -0.03 0.01 -0.07 17 6 -0.01 0.03 0.01 0.03 -0.06 0.01 0.04 -0.07 0.03 18 6 -0.03 0.06 -0.01 -0.02 0.07 0.02 -0.00 0.08 0.05 19 6 0.02 0.02 0.06 -0.01 -0.00 -0.03 -0.04 0.01 -0.08 20 1 -0.22 -0.04 -0.50 -0.03 -0.00 -0.07 -0.03 0.02 -0.06 21 1 0.01 -0.30 -0.22 0.00 -0.15 -0.11 0.01 -0.07 -0.03 22 1 0.12 -0.18 0.12 -0.08 0.10 -0.08 -0.05 0.07 -0.04 23 1 0.18 0.04 0.53 -0.02 -0.01 -0.07 0.05 0.02 0.15 24 1 -0.02 -0.07 -0.08 0.02 0.07 0.09 -0.03 -0.11 -0.14 25 1 -0.04 0.04 -0.06 0.08 -0.04 0.14 -0.23 0.12 -0.36 26 1 -0.04 0.15 0.01 -0.01 0.04 0.01 0.08 -0.30 -0.03 27 1 0.06 0.13 0.20 0.00 -0.00 0.01 0.01 0.04 0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 7 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 30 7 0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 31 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 32 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 33 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 34 6 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 36 6 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.00 37 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.03 0.01 0.02 38 6 -0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.01 0.01 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 40 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.00 41 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.02 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.02 43 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 44 1 -0.03 0.02 0.04 -0.01 0.00 0.01 0.04 -0.02 -0.05 45 1 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.01 -0.02 46 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 47 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 48 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 49 1 0.02 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 50 1 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.00 0.01 51 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 7 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 53 7 0.00 0.00 -0.00 -0.03 -0.07 0.01 0.01 -0.03 -0.04 54 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.01 0.02 0.04 55 6 -0.00 0.00 0.01 -0.01 0.01 0.02 0.02 0.00 -0.03 56 6 0.00 0.00 -0.00 0.01 0.03 0.00 -0.02 -0.04 0.01 57 6 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.00 0.04 0.03 58 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 59 6 0.00 0.00 -0.00 0.04 0.01 -0.07 -0.02 -0.05 0.00 60 6 -0.00 -0.00 -0.00 0.00 0.09 0.06 0.02 0.10 0.02 61 6 0.00 -0.00 -0.00 -0.04 0.01 0.08 -0.05 -0.00 0.08 62 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.01 -0.04 -0.06 63 6 -0.00 -0.00 0.00 0.03 0.05 -0.01 0.03 0.08 -0.01 64 6 0.00 0.00 -0.00 -0.04 -0.05 0.04 -0.05 -0.05 0.06 65 6 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.05 66 1 -0.00 0.01 0.01 0.03 -0.09 -0.12 0.01 -0.04 -0.05 67 1 -0.00 -0.00 0.01 0.13 0.07 -0.20 0.09 0.05 -0.14 68 1 -0.00 0.00 0.00 -0.03 -0.12 -0.02 -0.04 -0.14 -0.02 69 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 0.01 0.01 70 1 0.00 0.00 -0.00 -0.05 0.01 0.11 -0.01 0.01 0.01 71 1 0.00 0.01 0.00 -0.00 0.14 0.12 -0.01 -0.02 -0.01 72 1 0.00 -0.00 -0.00 -0.05 -0.06 0.05 0.03 0.05 -0.03 73 1 0.00 -0.00 -0.01 -0.02 0.01 0.05 -0.01 0.00 0.02 74 7 0.01 0.00 0.00 0.14 -0.01 -0.02 -0.04 -0.03 -0.04 75 6 -0.00 -0.00 -0.00 0.04 0.07 0.12 0.02 0.02 0.03 76 6 -0.00 0.01 0.01 0.01 -0.04 -0.07 0.02 -0.02 -0.04 77 6 0.01 -0.00 -0.00 -0.10 -0.00 -0.01 -0.05 0.01 0.01 78 6 -0.01 -0.00 -0.01 0.12 0.02 0.04 0.03 0.02 0.04 79 6 -0.00 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.03 -0.04 80 6 0.01 0.00 0.00 -0.12 0.07 0.11 -0.06 -0.01 -0.01 81 6 -0.02 -0.00 -0.01 -0.05 -0.06 -0.09 0.12 0.03 0.04 82 6 0.00 -0.01 -0.01 0.00 -0.05 -0.08 -0.03 0.06 0.09 83 6 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.04 -0.06 84 6 -0.01 -0.00 -0.00 -0.04 0.01 0.02 0.10 0.00 -0.00 85 6 0.01 -0.00 -0.01 0.07 -0.00 -0.01 -0.08 0.03 0.05 86 6 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.03 -0.05 87 1 0.01 0.01 0.02 0.07 0.11 0.17 -0.04 -0.05 -0.09 88 1 -0.02 0.02 0.02 -0.16 0.14 0.21 0.14 -0.10 -0.16 89 1 0.01 0.00 0.00 0.13 0.03 0.05 -0.15 -0.03 -0.04 90 1 -0.00 -0.01 -0.01 0.01 0.05 0.08 0.01 0.00 0.01 91 1 -0.00 0.00 0.00 0.08 -0.13 -0.22 0.00 0.01 0.01 92 1 0.01 0.00 0.01 -0.26 -0.18 -0.28 -0.02 -0.01 -0.01 93 1 -0.00 0.00 0.00 0.19 -0.05 -0.08 0.04 -0.01 -0.01 94 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.01 0.03 0.05 199 200 201 A A A Frequencies -- 1357.8091 1359.1890 1359.8816 Red. masses -- 6.5263 6.8280 5.0566 Frc consts -- 7.0892 7.4319 5.5095 IR Inten -- 22.6270 18.8140 59.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.01 0.02 0.03 0.00 0.00 0.00 2 6 0.02 -0.00 0.02 0.02 0.00 -0.02 0.00 0.01 0.00 3 6 -0.04 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 0.01 4 6 -0.02 -0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 5 6 -0.02 -0.01 0.00 0.02 -0.03 0.01 -0.01 0.04 -0.01 6 6 -0.00 0.03 -0.03 -0.03 0.01 -0.02 -0.00 -0.01 -0.01 7 7 0.05 -0.00 0.08 0.03 -0.01 0.05 0.02 -0.01 0.03 8 6 -0.05 0.00 -0.08 -0.01 -0.00 -0.02 -0.03 0.01 -0.05 9 6 0.01 0.05 0.05 0.00 0.01 0.01 0.01 0.02 0.03 10 6 0.03 -0.09 0.01 0.01 -0.02 0.00 0.02 -0.05 0.01 11 6 -0.05 0.03 -0.07 -0.01 -0.00 -0.02 -0.03 0.02 -0.03 12 6 0.01 0.06 0.06 0.00 0.02 0.02 0.01 0.02 0.03 13 6 0.04 -0.09 0.02 0.02 -0.01 0.03 0.01 -0.04 -0.02 14 6 -0.07 0.10 -0.08 -0.04 0.04 -0.06 0.00 0.02 0.01 15 6 -0.03 -0.09 -0.12 -0.02 -0.07 -0.10 -0.01 0.00 -0.03 16 6 0.04 0.01 0.09 0.02 0.01 0.06 0.00 -0.00 -0.00 17 6 -0.06 0.11 -0.03 -0.04 0.08 -0.02 -0.00 0.01 0.00 18 6 0.02 -0.12 -0.05 0.01 -0.08 -0.03 -0.00 0.00 -0.01 19 6 0.04 0.00 0.09 0.03 0.01 0.06 0.01 -0.01 0.02 20 1 0.02 -0.01 0.05 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 21 1 -0.01 0.17 0.12 -0.00 0.11 0.08 -0.00 -0.04 -0.03 22 1 0.13 -0.18 0.12 0.11 -0.15 0.10 0.03 -0.04 0.03 23 1 0.02 0.01 0.05 0.04 0.01 0.11 0.02 0.00 0.07 24 1 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 -0.00 -0.01 -0.01 25 1 0.04 -0.03 0.05 -0.03 0.01 -0.06 0.04 -0.02 0.06 26 1 -0.04 0.14 0.01 -0.01 0.05 0.00 -0.03 0.10 0.01 27 1 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.01 0.01 0.02 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 30 7 0.06 -0.00 -0.00 -0.01 0.01 0.03 0.03 -0.01 -0.02 31 6 0.01 0.02 0.06 -0.01 -0.02 -0.05 -0.10 -0.04 -0.12 32 6 0.00 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.04 0.10 33 6 -0.04 -0.00 -0.01 0.05 -0.00 -0.00 0.13 -0.01 -0.01 34 6 0.05 0.01 0.02 -0.04 -0.01 -0.03 -0.13 -0.02 -0.06 35 6 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.02 0.06 36 6 -0.05 0.02 0.05 0.05 -0.01 -0.02 0.08 -0.06 -0.16 37 6 -0.04 -0.02 -0.05 -0.04 -0.00 -0.01 0.13 0.07 0.17 38 6 0.01 -0.02 -0.05 0.01 -0.01 -0.03 -0.12 0.07 0.17 39 6 -0.00 0.01 0.02 0.01 0.01 0.03 -0.02 -0.05 -0.13 40 6 -0.04 0.00 0.01 -0.04 -0.00 -0.00 0.19 0.01 0.02 41 6 0.04 -0.00 -0.01 0.03 -0.01 -0.03 -0.17 0.03 0.08 42 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.00 -0.04 -0.10 43 1 0.03 0.03 0.08 0.01 0.00 0.00 0.00 -0.03 -0.07 44 1 -0.09 0.04 0.11 -0.03 0.01 0.03 0.27 -0.13 -0.34 45 1 0.10 0.02 0.04 0.06 0.01 0.02 -0.34 -0.04 -0.11 46 1 0.01 0.02 0.06 -0.00 -0.00 -0.00 0.00 -0.03 -0.08 47 1 0.03 -0.03 -0.09 -0.01 0.01 0.03 0.01 0.02 0.07 48 1 -0.09 -0.05 -0.13 0.05 0.02 0.06 0.23 0.12 0.31 49 1 0.11 -0.02 -0.04 -0.09 0.01 0.03 -0.24 0.03 0.07 50 1 0.01 -0.02 -0.05 -0.00 0.00 0.01 0.01 0.02 0.06 51 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 0.05 -0.02 -0.10 -0.04 0.01 0.08 0.02 0.00 -0.02 54 6 -0.03 0.08 0.12 0.02 -0.06 -0.10 -0.01 -0.01 0.01 55 6 0.04 0.00 -0.09 -0.03 0.00 0.07 -0.00 0.00 0.01 56 6 -0.06 -0.12 0.03 0.05 0.09 -0.02 0.00 -0.00 -0.00 57 6 0.01 0.12 0.07 -0.01 -0.09 -0.05 -0.00 -0.01 0.00 58 6 0.05 0.01 -0.10 -0.04 -0.00 0.08 0.01 0.01 -0.00 59 6 -0.07 -0.13 0.05 0.06 0.09 -0.05 0.00 -0.02 -0.02 60 6 0.06 0.18 0.02 -0.04 -0.09 0.00 0.01 0.05 0.02 61 6 -0.09 -0.01 0.15 0.05 0.00 -0.09 -0.03 -0.01 0.05 62 6 0.03 -0.08 -0.11 -0.01 0.04 0.06 0.01 -0.02 -0.03 63 6 0.07 0.15 -0.01 -0.04 -0.09 0.01 0.02 0.05 -0.00 64 6 -0.09 -0.08 0.12 0.05 0.04 -0.07 -0.03 -0.03 0.03 65 6 0.02 -0.08 -0.10 -0.01 0.05 0.06 0.01 -0.02 -0.03 66 1 0.01 -0.05 -0.05 0.01 0.00 -0.00 0.00 -0.00 -0.01 67 1 0.14 0.09 -0.21 -0.05 -0.04 0.08 0.05 0.03 -0.08 68 1 -0.07 -0.25 -0.03 0.05 0.16 0.02 -0.03 -0.08 -0.01 69 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 70 1 0.02 0.02 -0.05 -0.01 -0.01 0.02 0.00 0.01 0.01 71 1 -0.01 -0.14 -0.10 0.01 0.11 0.08 -0.00 0.03 0.03 72 1 0.12 0.16 -0.11 -0.11 -0.15 0.10 0.01 0.01 -0.01 73 1 -0.00 0.00 0.01 -0.02 0.00 0.04 0.01 0.00 -0.01 74 7 -0.01 -0.02 -0.03 -0.01 -0.07 -0.11 -0.00 -0.00 -0.01 75 6 0.02 0.02 0.04 0.06 0.09 0.14 -0.00 0.00 0.00 76 6 0.01 -0.02 -0.03 0.04 -0.06 -0.10 0.00 0.00 0.00 77 6 -0.05 0.00 0.01 -0.16 0.01 0.01 -0.00 -0.00 -0.00 78 6 0.04 0.02 0.03 0.12 0.06 0.09 -0.00 0.00 0.00 79 6 0.01 -0.02 -0.03 0.05 -0.07 -0.11 0.00 -0.00 -0.00 80 6 -0.05 0.01 0.01 -0.17 0.02 0.04 -0.00 -0.00 -0.01 81 6 0.06 0.01 0.01 0.18 0.02 0.03 0.02 0.01 0.01 82 6 -0.02 0.03 0.05 -0.05 0.09 0.15 -0.01 0.01 0.02 83 6 -0.01 -0.02 -0.03 -0.04 -0.06 -0.10 -0.00 -0.01 -0.01 84 6 0.05 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 85 6 -0.04 0.02 0.03 -0.12 0.06 0.10 -0.02 0.01 0.01 86 6 -0.02 -0.02 -0.03 -0.05 -0.07 -0.10 -0.00 -0.01 -0.01 87 1 -0.02 -0.02 -0.03 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 88 1 0.06 -0.04 -0.06 0.14 -0.09 -0.15 0.02 -0.02 -0.03 89 1 -0.08 -0.02 -0.02 -0.28 -0.06 -0.07 -0.03 -0.01 -0.01 90 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 91 1 0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.00 0.00 0.00 92 1 -0.04 -0.02 -0.04 -0.14 -0.08 -0.13 0.01 0.01 0.01 93 1 0.07 -0.01 -0.02 0.26 -0.06 -0.08 0.00 -0.00 -0.00 94 1 -0.01 0.01 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1360.5467 1362.0502 1362.6558 Red. masses -- 6.6373 5.3414 4.5881 Frc consts -- 7.2389 5.8384 5.0194 IR Inten -- 12.2463 68.4125 84.8598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 0.05 0.00 -0.03 0.01 -0.00 2 6 -0.02 0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.01 3 6 0.01 -0.01 0.01 0.03 -0.00 -0.00 0.02 0.00 0.00 4 6 0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.01 0.00 6 6 0.02 -0.00 0.01 0.02 -0.01 0.00 0.00 0.01 -0.00 7 7 -0.01 -0.01 -0.03 0.01 -0.04 -0.01 0.01 -0.02 0.01 8 6 -0.00 0.01 0.00 -0.07 0.04 -0.11 0.03 -0.00 0.06 9 6 0.00 0.00 0.00 0.03 0.04 0.08 -0.01 -0.02 -0.03 10 6 -0.00 0.00 -0.00 0.04 -0.10 0.01 -0.02 0.04 -0.01 11 6 -0.00 0.01 0.00 -0.06 0.08 -0.07 0.03 -0.04 0.03 12 6 0.00 -0.01 -0.01 0.02 0.01 0.05 -0.01 -0.01 -0.02 13 6 -0.01 -0.01 -0.02 -0.02 -0.10 -0.11 0.00 0.06 0.04 14 6 0.03 -0.02 0.04 0.09 -0.04 0.15 -0.03 0.00 -0.05 15 6 0.01 0.04 0.06 0.00 0.14 0.11 -0.01 -0.04 -0.05 16 6 -0.01 -0.01 -0.04 -0.04 -0.02 -0.11 0.01 0.01 0.03 17 6 0.03 -0.05 0.01 0.07 -0.13 0.05 -0.02 0.04 -0.01 18 6 -0.01 0.05 0.02 -0.03 0.15 0.04 0.01 -0.04 -0.01 19 6 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 0.01 0.01 0.02 20 1 0.01 0.00 0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.00 21 1 0.00 -0.07 -0.05 0.01 -0.28 -0.21 -0.00 0.09 0.07 22 1 -0.06 0.09 -0.06 -0.14 0.20 -0.13 0.06 -0.08 0.06 23 1 -0.02 -0.01 -0.06 -0.02 -0.03 -0.07 0.03 0.01 0.09 24 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 -0.03 -0.04 25 1 0.03 -0.01 0.05 0.17 -0.07 0.27 -0.08 0.03 -0.12 26 1 0.00 -0.01 -0.00 -0.06 0.18 0.01 0.03 -0.10 -0.01 27 1 -0.00 -0.01 -0.01 0.01 0.00 0.03 -0.01 -0.01 -0.03 28 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 30 7 0.00 0.06 0.16 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 31 6 -0.08 -0.08 -0.22 0.01 0.02 0.05 -0.01 -0.01 -0.03 32 6 -0.05 0.05 0.14 0.01 -0.01 -0.02 0.00 0.00 0.01 33 6 0.23 -0.01 -0.01 -0.05 0.00 -0.00 0.02 0.00 0.00 34 6 -0.17 -0.05 -0.13 0.03 0.01 0.02 -0.02 -0.00 -0.01 35 6 -0.06 0.06 0.15 0.01 -0.01 -0.03 -0.00 0.00 0.01 36 6 0.22 -0.03 -0.08 -0.04 0.01 0.02 0.02 -0.01 -0.03 37 6 -0.19 -0.01 -0.02 0.02 -0.00 -0.01 0.03 0.01 0.03 38 6 0.04 -0.07 -0.17 -0.00 0.01 0.02 -0.01 0.01 0.04 39 6 0.04 0.04 0.10 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 40 6 -0.17 -0.00 -0.01 0.02 0.00 0.00 0.03 -0.00 -0.00 41 6 0.12 -0.04 -0.10 -0.01 0.01 0.01 -0.03 0.00 0.01 42 6 0.06 0.05 0.13 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 43 1 0.03 0.00 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.03 44 1 -0.11 0.04 0.11 -0.00 0.00 0.01 0.05 -0.02 -0.06 45 1 0.31 0.04 0.11 -0.03 -0.00 -0.01 -0.08 -0.01 -0.03 46 1 0.02 0.02 0.05 -0.00 0.00 0.00 -0.01 -0.02 -0.04 47 1 -0.03 0.01 0.05 0.01 -0.00 -0.01 -0.01 0.01 0.03 48 1 0.19 0.08 0.22 -0.04 -0.02 -0.05 0.04 0.02 0.06 49 1 -0.41 0.06 0.13 0.10 -0.01 -0.03 -0.05 0.01 0.02 50 1 -0.02 0.03 0.07 0.01 -0.01 -0.03 -0.01 0.01 0.03 51 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 7 0.02 -0.00 -0.04 -0.01 -0.03 -0.01 0.01 -0.00 -0.01 54 6 -0.01 0.04 0.06 -0.00 0.09 0.08 -0.01 0.12 0.12 55 6 0.01 -0.00 -0.04 0.03 -0.01 -0.08 0.04 -0.02 -0.10 56 6 -0.03 -0.05 0.01 -0.05 -0.09 0.03 -0.06 -0.12 0.03 57 6 0.01 0.05 0.02 0.02 0.10 0.03 0.03 0.13 0.04 58 6 0.02 -0.00 -0.04 0.02 -0.02 -0.06 0.03 -0.02 -0.07 59 6 -0.03 -0.04 0.03 -0.06 -0.03 0.10 -0.08 -0.04 0.14 60 6 0.02 0.03 -0.01 0.01 -0.06 -0.07 0.02 -0.10 -0.10 61 6 -0.01 0.00 0.03 0.04 0.03 -0.06 0.06 0.03 -0.10 62 6 0.00 -0.01 -0.02 -0.02 0.03 0.05 -0.02 0.03 0.06 63 6 0.01 0.03 -0.00 -0.02 -0.06 0.00 -0.04 -0.09 0.01 64 6 -0.01 -0.01 0.02 0.04 0.05 -0.04 0.06 0.07 -0.05 65 6 0.00 -0.02 -0.02 -0.01 0.00 0.03 -0.02 0.01 0.04 66 1 -0.01 0.01 0.02 -0.02 0.00 0.03 -0.02 0.03 0.06 67 1 0.00 0.00 0.00 -0.11 -0.05 0.17 -0.16 -0.07 0.25 68 1 -0.02 -0.06 -0.01 0.03 0.09 0.01 0.06 0.19 0.02 69 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 0.05 70 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.06 71 1 -0.00 -0.07 -0.05 -0.00 -0.18 -0.14 -0.00 -0.26 -0.21 72 1 0.06 0.09 -0.06 0.09 0.14 -0.08 0.14 0.20 -0.12 73 1 0.01 -0.00 -0.03 0.01 -0.01 -0.03 0.03 -0.02 -0.08 74 7 -0.00 0.00 0.01 -0.02 -0.04 -0.05 0.02 -0.01 -0.01 75 6 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.06 0.06 0.09 76 6 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.06 77 6 0.01 -0.00 -0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 78 6 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.09 0.02 0.04 79 6 -0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 -0.03 -0.04 80 6 0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.07 0.06 0.09 81 6 -0.00 0.00 0.01 0.09 0.03 0.05 -0.06 -0.06 -0.09 82 6 -0.00 0.00 0.00 -0.04 0.06 0.10 0.05 -0.05 -0.08 83 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.01 0.03 0.05 84 6 -0.00 -0.00 -0.00 0.10 0.00 -0.00 -0.08 -0.00 0.00 85 6 -0.00 -0.00 -0.00 -0.08 0.03 0.05 0.08 -0.02 -0.03 86 6 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.00 0.02 0.03 87 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.04 0.07 88 1 0.01 -0.01 -0.01 0.10 -0.07 -0.12 -0.15 0.12 0.18 89 1 -0.00 -0.00 -0.00 -0.21 -0.04 -0.05 0.16 0.03 0.04 90 1 0.00 -0.00 -0.00 -0.02 -0.04 -0.06 0.01 0.04 0.06 91 1 -0.00 0.00 0.01 -0.01 0.03 0.05 0.01 -0.03 -0.06 92 1 0.02 0.01 0.02 0.04 0.03 0.05 -0.16 -0.11 -0.18 93 1 -0.02 0.01 0.01 0.05 -0.01 -0.01 0.19 -0.04 -0.06 94 1 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.06 205 206 207 A A A Frequencies -- 1376.9321 1423.5931 1445.8550 Red. masses -- 8.5265 6.5545 9.7979 Frc consts -- 9.5246 7.8264 12.0679 IR Inten -- 31.3459 69.0881 415.9782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.00 0.00 0.11 -0.01 0.00 0.01 0.29 -0.05 2 6 -0.03 0.14 -0.02 0.16 0.23 -0.04 -0.30 -0.26 0.04 3 6 0.12 -0.14 0.04 -0.07 0.05 -0.02 0.26 -0.13 0.04 4 6 0.02 0.00 0.00 -0.23 -0.01 -0.00 -0.01 0.21 -0.04 5 6 0.12 0.14 -0.04 -0.06 -0.04 0.01 -0.26 -0.14 0.04 6 6 -0.03 -0.14 0.02 0.15 -0.22 0.05 0.30 -0.27 0.05 7 7 -0.05 0.14 -0.01 -0.10 0.19 -0.05 -0.12 0.18 -0.05 8 6 0.02 -0.04 0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 9 6 -0.01 -0.02 -0.04 -0.01 -0.03 -0.04 -0.00 -0.03 -0.03 10 6 -0.01 0.04 0.01 0.00 0.03 0.02 -0.01 0.04 0.02 11 6 0.02 -0.02 0.03 0.01 0.00 0.02 0.01 -0.00 0.01 12 6 -0.02 -0.00 -0.03 -0.02 -0.01 -0.04 -0.02 -0.03 -0.05 13 6 0.02 0.01 0.05 0.03 -0.02 0.04 0.03 -0.01 0.06 14 6 -0.02 -0.01 -0.05 0.00 -0.03 -0.02 -0.00 -0.04 -0.03 15 6 0.01 -0.07 -0.03 0.02 -0.02 0.03 0.00 -0.02 0.02 16 6 0.02 0.01 0.06 0.02 0.00 0.04 0.01 0.01 0.03 17 6 -0.04 0.06 -0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.02 18 6 0.01 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 19 6 0.02 0.02 0.06 0.01 0.02 0.03 0.01 0.02 0.03 20 1 -0.06 0.01 -0.12 -0.04 0.01 -0.08 -0.04 0.01 -0.09 21 1 -0.00 0.04 0.03 -0.00 0.02 0.01 -0.00 0.02 0.01 22 1 0.06 -0.10 0.05 -0.02 0.02 -0.03 -0.02 0.02 -0.03 23 1 -0.00 0.00 0.03 -0.05 -0.01 -0.15 -0.03 -0.00 -0.07 24 1 0.00 0.07 0.05 0.03 0.12 0.13 0.03 0.12 0.14 25 1 -0.03 0.02 -0.05 0.02 -0.01 0.04 0.04 -0.02 0.06 26 1 0.01 -0.02 0.01 0.00 0.03 0.02 0.03 -0.05 0.02 27 1 0.00 0.03 0.03 0.02 0.07 0.09 0.02 0.03 0.05 28 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.03 -0.00 0.00 29 7 -0.02 -0.04 0.01 0.01 0.01 -0.00 0.03 0.05 -0.02 30 7 -0.09 0.00 -0.00 0.22 0.00 0.00 0.01 -0.04 -0.01 31 6 0.02 -0.01 -0.02 -0.00 0.01 0.02 -0.01 -0.00 0.00 32 6 0.01 -0.01 -0.02 -0.03 0.03 0.07 0.01 0.00 0.00 33 6 -0.00 0.01 0.02 0.01 -0.01 -0.03 -0.02 0.00 0.00 34 6 -0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 35 6 -0.01 -0.01 -0.01 0.01 0.02 0.06 0.01 -0.00 -0.01 36 6 0.02 -0.00 -0.01 -0.06 -0.01 -0.03 -0.01 0.00 0.01 37 6 0.02 0.00 0.01 -0.06 0.01 0.03 0.00 0.00 0.01 38 6 0.02 0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.00 0.00 39 6 0.01 0.01 0.02 -0.03 -0.03 -0.07 -0.01 -0.00 -0.00 40 6 0.00 -0.01 -0.02 0.01 0.01 0.03 0.02 0.00 0.01 41 6 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.00 -0.00 42 6 -0.01 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.01 -0.02 43 1 -0.03 -0.03 -0.07 0.09 0.08 0.20 0.01 0.02 0.05 44 1 0.01 -0.01 -0.03 0.01 0.01 0.03 -0.03 0.01 0.03 45 1 -0.06 -0.01 -0.03 0.12 0.02 0.06 -0.05 -0.00 -0.01 46 1 -0.02 -0.03 -0.08 0.07 0.09 0.22 -0.01 -0.00 0.01 47 1 -0.04 0.03 0.07 0.10 -0.08 -0.20 0.00 0.01 0.02 48 1 0.01 0.01 0.03 0.01 -0.01 -0.03 0.04 0.01 0.03 49 1 -0.06 0.01 0.03 0.12 -0.02 -0.06 0.06 -0.01 -0.01 50 1 -0.02 0.03 0.08 0.07 -0.09 -0.22 0.02 -0.01 -0.02 51 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.00 0.00 52 7 -0.02 0.04 -0.01 0.01 -0.02 0.00 -0.02 0.05 -0.01 53 7 -0.05 -0.13 0.01 -0.10 -0.19 0.04 0.11 0.17 -0.05 54 6 0.01 0.07 0.03 0.01 0.01 -0.02 -0.00 -0.02 0.01 55 6 0.02 -0.01 -0.06 0.02 -0.00 -0.06 -0.01 0.01 0.03 56 6 -0.04 -0.06 0.03 -0.01 -0.01 0.03 0.01 0.00 -0.02 57 6 0.01 0.06 0.02 -0.00 0.02 0.02 0.00 -0.01 -0.01 58 6 0.02 -0.02 -0.06 0.01 -0.02 -0.04 -0.01 0.02 0.03 59 6 -0.02 0.01 0.05 0.01 0.05 0.02 -0.00 -0.04 -0.03 60 6 0.02 -0.01 -0.05 0.03 0.02 -0.04 -0.03 -0.00 0.06 61 6 0.03 0.04 -0.02 0.01 0.02 0.01 -0.01 -0.00 -0.00 62 6 -0.01 0.02 0.04 -0.01 0.03 0.04 0.00 -0.03 -0.02 63 6 -0.01 -0.04 -0.01 -0.00 -0.03 -0.02 0.01 0.04 0.01 64 6 0.02 0.02 -0.03 0.01 0.00 -0.02 -0.01 -0.01 0.01 65 6 -0.02 0.00 0.03 -0.02 0.01 0.05 0.01 -0.03 -0.04 66 1 0.00 -0.06 -0.05 0.02 -0.11 -0.13 -0.03 0.09 0.12 67 1 -0.04 -0.02 0.06 0.01 -0.00 -0.02 -0.04 -0.03 0.05 68 1 0.01 0.03 -0.01 0.00 -0.03 -0.02 -0.03 -0.07 0.01 69 1 0.01 -0.03 -0.03 0.03 -0.07 -0.10 -0.02 0.01 0.03 70 1 -0.06 -0.01 0.11 -0.08 -0.01 0.16 0.05 0.01 -0.09 71 1 -0.00 -0.04 -0.04 -0.01 0.00 0.02 0.00 0.01 0.00 72 1 0.06 0.09 -0.04 -0.04 -0.04 0.05 0.02 0.02 -0.03 73 1 -0.00 -0.00 -0.02 -0.06 0.00 0.13 0.03 0.00 -0.05 74 7 0.36 -0.00 -0.00 -0.11 0.00 0.00 -0.00 -0.06 -0.03 75 6 -0.14 -0.03 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.01 76 6 -0.02 0.07 0.12 0.01 -0.02 -0.03 0.02 -0.00 -0.00 77 6 0.13 -0.03 -0.05 -0.00 0.01 0.02 -0.04 0.01 0.01 78 6 -0.10 -0.04 -0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 79 6 0.02 0.06 0.10 -0.01 -0.01 -0.02 0.02 -0.02 -0.03 80 6 -0.00 -0.06 -0.10 0.03 0.00 0.01 -0.01 0.01 0.02 81 6 0.00 0.06 0.10 0.03 -0.00 -0.01 0.01 0.01 0.02 82 6 -0.14 0.02 0.03 0.01 0.01 0.01 0.02 0.00 0.00 83 6 -0.03 -0.07 -0.11 0.01 0.02 0.03 -0.02 0.00 -0.00 84 6 0.12 0.03 0.04 -0.00 -0.01 -0.02 0.04 0.01 0.01 85 6 -0.09 0.04 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 86 6 0.02 -0.06 -0.09 -0.01 0.01 0.02 -0.02 -0.02 -0.03 87 1 0.13 0.11 0.18 -0.04 -0.04 -0.07 0.02 0.05 0.08 88 1 0.08 -0.06 -0.10 -0.01 -0.01 -0.01 -0.08 0.04 0.07 89 1 -0.10 0.00 0.01 -0.07 -0.02 -0.03 -0.14 -0.01 -0.02 90 1 0.05 0.05 0.08 -0.04 -0.06 -0.11 -0.03 -0.01 0.00 91 1 0.12 -0.12 -0.19 -0.04 0.04 0.07 -0.01 0.05 0.08 92 1 0.09 0.06 0.09 -0.00 0.01 0.01 0.08 0.04 0.07 93 1 -0.13 0.01 0.00 -0.07 0.02 0.03 0.14 -0.02 -0.02 94 1 0.04 -0.04 -0.07 -0.03 0.06 0.10 0.03 0.00 -0.00 208 209 210 A A A Frequencies -- 1460.9140 1468.8706 1470.6727 Red. masses -- 5.2045 2.3889 2.9774 Frc consts -- 6.5445 3.0368 3.7942 IR Inten -- 224.6561 162.2474 788.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.00 -0.01 0.01 -0.00 -0.08 0.00 0.00 2 6 -0.09 0.16 -0.03 -0.01 -0.03 0.00 0.03 -0.05 0.01 3 6 -0.05 -0.15 0.03 0.02 0.02 -0.00 0.01 0.06 -0.01 4 6 0.23 -0.00 0.00 -0.04 -0.01 0.00 -0.11 -0.00 -0.00 5 6 -0.06 0.15 -0.03 0.01 -0.01 0.00 0.01 -0.05 0.01 6 6 -0.08 -0.17 0.03 -0.00 0.01 -0.00 0.03 0.04 -0.01 7 7 -0.01 0.07 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 8 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 12 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 13 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 15 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 16 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 17 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.01 -0.00 0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 1 -0.03 -0.01 -0.08 0.00 -0.00 0.00 0.01 0.01 0.03 21 1 0.01 -0.07 -0.04 0.00 -0.00 -0.00 -0.00 0.03 0.02 22 1 0.03 -0.05 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 23 1 -0.01 -0.02 -0.05 0.00 0.00 0.01 0.00 0.01 0.02 24 1 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 25 1 -0.04 0.03 -0.05 -0.00 -0.00 -0.00 0.02 -0.02 0.03 26 1 -0.03 0.09 -0.00 0.00 -0.01 -0.00 0.01 -0.03 0.00 27 1 0.00 0.03 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 28 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 29 7 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 30 7 -0.08 0.00 -0.00 0.02 0.00 0.00 0.13 -0.00 0.00 31 6 -0.08 0.01 0.02 -0.01 0.00 0.01 -0.10 0.02 0.05 32 6 0.03 -0.03 -0.08 0.00 -0.00 -0.00 0.02 -0.02 -0.06 33 6 0.02 0.01 0.02 0.01 -0.00 -0.00 0.05 -0.00 -0.01 34 6 0.00 0.02 0.06 0.00 0.00 0.01 0.01 0.03 0.07 35 6 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 36 6 0.07 0.01 0.04 0.00 -0.00 -0.00 0.06 -0.00 -0.01 37 6 0.07 -0.02 -0.04 0.00 0.00 0.00 0.06 0.00 0.01 38 6 -0.08 -0.01 -0.02 -0.01 -0.00 -0.01 -0.10 -0.02 -0.05 39 6 0.03 0.03 0.08 0.00 0.00 0.01 0.01 0.02 0.06 40 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.05 0.00 0.01 41 6 0.01 -0.02 -0.06 0.00 -0.00 -0.01 0.01 -0.03 -0.08 42 6 -0.01 0.03 0.08 -0.00 0.00 0.00 -0.02 0.02 0.06 43 1 -0.11 -0.09 -0.23 -0.01 -0.00 -0.01 -0.09 -0.05 -0.14 44 1 -0.07 0.00 0.00 -0.02 0.00 0.01 -0.16 0.03 0.07 45 1 -0.19 -0.02 -0.07 -0.03 -0.00 -0.01 -0.28 -0.02 -0.06 46 1 -0.09 -0.11 -0.29 -0.01 -0.01 -0.03 -0.10 -0.10 -0.27 47 1 -0.11 0.09 0.23 -0.01 0.00 0.01 -0.09 0.06 0.14 48 1 -0.07 0.00 0.00 -0.02 -0.00 -0.01 -0.15 -0.02 -0.06 49 1 -0.19 0.03 0.07 -0.03 0.00 0.01 -0.28 0.03 0.06 50 1 -0.09 0.11 0.29 -0.01 0.01 0.02 -0.10 0.11 0.27 51 6 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 52 7 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 53 7 0.00 -0.05 -0.00 0.03 0.07 -0.01 0.01 0.03 -0.00 54 6 -0.02 -0.04 0.01 -0.06 -0.08 0.06 -0.01 -0.01 0.02 55 6 0.02 0.01 -0.04 0.04 -0.01 -0.09 0.00 -0.01 -0.01 56 6 -0.01 -0.01 0.02 0.02 0.04 -0.01 0.01 0.02 -0.01 57 6 -0.01 -0.00 0.01 -0.02 0.03 0.07 -0.00 0.01 0.02 58 6 0.02 -0.01 -0.05 0.02 -0.04 -0.07 -0.00 -0.01 -0.00 59 6 0.00 0.03 0.02 0.03 0.07 -0.01 0.01 0.01 -0.01 60 6 0.01 0.02 0.00 0.03 0.06 -0.01 0.01 0.01 -0.01 61 6 0.00 -0.01 -0.01 -0.03 -0.10 -0.02 -0.01 -0.03 0.00 62 6 -0.01 -0.00 0.02 -0.02 0.04 0.07 -0.00 0.02 0.02 63 6 0.01 0.03 0.00 0.02 0.04 -0.00 0.00 -0.00 -0.01 64 6 0.01 0.00 -0.03 0.03 -0.02 -0.08 0.00 -0.01 -0.01 65 6 -0.01 -0.02 0.00 -0.03 0.00 0.07 -0.01 0.01 0.03 66 1 -0.01 -0.02 0.01 0.02 -0.15 -0.14 0.02 -0.05 -0.07 67 1 -0.06 -0.06 0.08 -0.08 -0.11 0.08 0.01 -0.01 -0.02 68 1 -0.05 -0.14 -0.00 -0.10 -0.28 -0.02 -0.01 -0.04 -0.01 69 1 0.01 -0.06 -0.06 0.07 -0.22 -0.29 0.02 -0.06 -0.09 70 1 -0.07 0.01 0.16 -0.11 -0.03 0.21 -0.01 -0.02 0.01 71 1 -0.00 0.06 0.06 -0.04 -0.14 -0.02 -0.01 -0.08 -0.03 72 1 -0.01 0.01 0.02 -0.16 -0.24 0.13 -0.05 -0.09 0.04 73 1 -0.05 0.02 0.12 -0.15 -0.00 0.37 -0.03 -0.01 0.07 74 7 -0.13 0.00 0.00 -0.03 -0.00 0.00 0.08 -0.00 -0.00 75 6 -0.01 0.00 -0.00 0.06 -0.01 -0.02 -0.07 0.01 0.03 76 6 0.01 -0.02 -0.03 -0.01 0.03 0.04 0.01 -0.03 -0.05 77 6 -0.01 0.01 0.01 -0.03 0.00 0.00 0.04 -0.00 -0.00 78 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.01 0.03 0.05 79 6 -0.00 -0.02 -0.03 0.02 0.02 0.04 -0.02 -0.03 -0.04 80 6 0.03 0.02 0.03 -0.05 -0.00 -0.00 0.05 -0.00 -0.01 81 6 0.03 -0.02 -0.03 -0.05 0.00 0.01 0.05 0.00 0.00 82 6 -0.01 -0.00 0.00 0.06 0.01 0.02 -0.08 -0.01 -0.02 83 6 0.01 0.02 0.03 -0.02 -0.03 -0.05 0.02 0.03 0.05 84 6 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 0.00 85 6 0.00 -0.01 -0.01 -0.00 0.03 0.04 0.00 -0.03 -0.05 86 6 -0.00 0.02 0.03 0.01 -0.03 -0.04 -0.01 0.03 0.04 87 1 -0.04 -0.05 -0.08 0.07 0.07 0.11 -0.07 -0.07 -0.10 88 1 -0.01 -0.00 -0.01 0.07 -0.01 -0.02 -0.10 0.02 0.04 89 1 -0.03 -0.01 -0.02 0.17 0.03 0.04 -0.21 -0.03 -0.04 90 1 -0.03 -0.05 -0.07 0.08 0.12 0.19 -0.09 -0.13 -0.21 91 1 -0.04 0.06 0.09 0.06 -0.06 -0.10 -0.07 0.06 0.10 92 1 0.00 0.01 0.01 0.09 0.02 0.03 -0.11 -0.02 -0.04 93 1 -0.02 0.01 0.02 0.18 -0.03 -0.05 -0.21 0.03 0.05 94 1 -0.02 0.04 0.07 0.07 -0.11 -0.19 -0.08 0.12 0.22 211 212 213 A A A Frequencies -- 1471.5629 1475.6786 1484.2926 Red. masses -- 2.4027 2.5166 2.2286 Frc consts -- 3.0656 3.2288 2.8928 IR Inten -- 195.7952 72.0392 42.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 2 6 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 3 6 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 4 6 -0.05 0.01 -0.00 0.04 0.00 -0.00 0.00 0.00 -0.01 5 6 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 6 6 0.01 0.01 -0.00 -0.03 0.02 -0.01 -0.00 0.01 -0.00 7 7 0.02 -0.04 0.01 0.03 -0.06 0.01 0.00 -0.00 0.00 8 6 -0.03 0.09 0.01 -0.03 0.11 0.01 -0.00 -0.00 -0.00 9 6 -0.02 -0.06 -0.07 -0.02 -0.06 -0.08 0.00 -0.00 0.00 10 6 0.02 -0.03 0.02 0.02 -0.04 0.02 -0.00 0.00 0.00 11 6 0.02 0.03 0.05 0.02 0.03 0.06 -0.00 0.00 -0.00 12 6 -0.03 -0.02 -0.07 -0.04 -0.02 -0.08 0.00 -0.00 0.00 13 6 0.03 -0.06 0.03 0.04 -0.07 0.03 -0.00 0.00 -0.00 14 6 0.02 -0.03 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 15 6 -0.03 0.04 -0.03 -0.03 0.05 -0.04 0.00 -0.00 0.00 16 6 0.01 0.01 0.03 0.01 0.01 0.03 -0.00 0.00 -0.00 17 6 0.02 -0.03 0.02 0.02 -0.03 0.03 0.00 -0.00 0.00 18 6 -0.01 -0.05 -0.05 -0.01 -0.05 -0.06 0.00 -0.00 0.00 19 6 -0.00 0.04 0.02 -0.00 0.04 0.03 -0.00 -0.00 -0.00 20 1 -0.03 0.03 -0.04 -0.04 0.04 -0.05 0.00 0.00 0.01 21 1 -0.03 0.18 0.07 -0.04 0.21 0.08 -0.00 0.00 0.00 22 1 -0.11 0.18 -0.08 -0.11 0.20 -0.08 -0.00 0.00 0.00 23 1 -0.09 -0.00 -0.23 -0.09 0.00 -0.23 0.00 0.00 0.00 24 1 0.04 0.18 0.19 0.04 0.20 0.20 0.00 -0.00 -0.00 25 1 -0.02 0.06 0.00 -0.04 0.08 -0.02 0.00 -0.00 0.00 26 1 -0.07 0.24 0.02 -0.09 0.28 0.02 0.00 -0.00 0.00 27 1 0.07 0.22 0.29 0.07 0.25 0.31 -0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 7 0.06 -0.00 0.00 -0.06 0.00 -0.00 -0.00 0.01 0.02 31 6 -0.05 0.01 0.02 0.05 -0.01 -0.02 -0.09 -0.01 -0.02 32 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.07 -0.03 -0.09 33 6 0.02 -0.00 -0.00 -0.02 0.00 0.01 -0.02 0.03 0.07 34 6 0.00 0.01 0.04 -0.00 -0.01 -0.04 -0.07 -0.01 -0.02 35 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.06 -0.04 -0.10 36 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.03 0.07 37 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.04 0.03 0.07 38 6 -0.05 -0.01 -0.03 0.05 0.01 0.02 0.09 -0.01 -0.02 39 6 0.01 0.01 0.03 -0.00 -0.01 -0.03 -0.07 -0.04 -0.09 40 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.03 0.07 41 6 0.01 -0.01 -0.04 -0.01 0.01 0.04 0.07 -0.01 -0.02 42 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.05 -0.04 -0.10 43 1 -0.04 -0.03 -0.07 0.04 0.02 0.06 0.08 0.14 0.37 44 1 -0.08 0.01 0.03 0.08 -0.01 -0.04 -0.22 0.10 0.26 45 1 -0.14 -0.01 -0.03 0.13 0.01 0.03 -0.03 0.03 0.07 46 1 -0.05 -0.05 -0.13 0.04 0.04 0.11 0.07 0.13 0.35 47 1 -0.05 0.03 0.08 0.04 -0.03 -0.07 -0.08 0.14 0.36 48 1 -0.07 -0.01 -0.03 0.07 0.01 0.03 0.22 0.10 0.27 49 1 -0.14 0.01 0.03 0.12 -0.01 -0.03 0.04 0.03 0.07 50 1 -0.05 0.05 0.14 0.05 -0.05 -0.12 -0.07 0.13 0.33 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 53 7 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.00 -0.00 0.00 54 6 0.02 0.03 -0.02 -0.03 -0.04 0.03 -0.00 -0.00 0.00 55 6 -0.01 0.00 0.03 0.01 -0.00 -0.03 0.00 0.00 -0.00 56 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 57 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.00 -0.00 0.00 58 6 -0.01 0.02 0.03 0.01 -0.02 -0.03 0.00 0.00 -0.00 59 6 -0.01 -0.03 0.00 0.01 0.03 -0.00 -0.00 0.00 0.00 60 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 61 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.00 0.00 -0.00 62 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 -0.00 -0.00 63 6 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 64 6 -0.01 0.01 0.03 0.02 -0.00 -0.03 0.00 0.00 -0.00 65 6 0.01 0.00 -0.03 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 66 1 -0.00 0.05 0.05 -0.00 -0.04 -0.03 -0.00 0.00 0.01 67 1 0.04 0.05 -0.04 -0.05 -0.05 0.06 -0.01 -0.00 0.01 68 1 0.04 0.12 0.01 -0.04 -0.12 0.00 -0.00 -0.00 0.00 69 1 -0.02 0.08 0.11 0.02 -0.07 -0.09 -0.00 0.00 0.01 70 1 0.05 0.01 -0.09 -0.05 -0.01 0.10 -0.01 0.00 0.01 71 1 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 0.01 72 1 0.06 0.09 -0.05 -0.05 -0.08 0.05 -0.00 0.00 0.00 73 1 0.06 -0.00 -0.15 -0.06 0.00 0.14 -0.00 0.00 0.01 74 7 -0.04 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 75 6 0.06 -0.01 -0.02 -0.05 0.01 0.02 0.01 0.00 0.00 76 6 -0.01 0.03 0.04 0.01 -0.02 -0.03 -0.01 0.00 0.01 77 6 -0.03 0.00 0.00 0.03 -0.00 -0.01 0.00 -0.00 -0.01 78 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.00 0.00 79 6 0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.01 0.01 0.01 80 6 -0.05 -0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.01 81 6 -0.05 0.00 0.00 0.04 -0.00 -0.01 0.00 -0.00 -0.01 82 6 0.06 0.01 0.02 -0.06 -0.01 -0.02 -0.01 0.00 0.00 83 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.00 0.01 84 6 -0.03 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.01 85 6 -0.00 0.03 0.05 0.00 -0.02 -0.04 -0.01 0.00 0.00 86 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.01 0.01 0.01 87 1 0.07 0.06 0.09 -0.06 -0.06 -0.09 -0.01 -0.02 -0.03 88 1 0.09 -0.02 -0.04 -0.07 0.02 0.03 0.03 -0.02 -0.03 89 1 0.18 0.02 0.04 -0.15 -0.02 -0.03 0.01 -0.00 -0.01 90 1 0.08 0.11 0.18 -0.07 -0.09 -0.16 -0.01 -0.02 -0.03 91 1 0.06 -0.07 -0.11 -0.05 0.05 0.08 0.01 -0.02 -0.03 92 1 0.08 0.01 0.02 -0.09 -0.02 -0.03 -0.03 -0.02 -0.03 93 1 0.17 -0.03 -0.05 -0.16 0.02 0.04 -0.01 -0.00 -0.01 94 1 0.07 -0.11 -0.20 -0.06 0.08 0.15 0.00 -0.02 -0.03 214 215 216 A A A Frequencies -- 1486.6498 1487.1797 1491.3834 Red. masses -- 2.2321 2.2503 2.2861 Frc consts -- 2.9065 2.9323 2.9959 IR Inten -- 21.4318 105.6089 48.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.01 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 -0.01 0.01 0.02 -0.00 3 6 -0.01 0.01 -0.00 0.00 0.02 -0.00 -0.03 -0.02 0.00 4 6 0.02 -0.02 0.00 -0.03 -0.00 0.00 0.04 0.01 -0.00 5 6 -0.00 0.02 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.00 6 6 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 7 7 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.02 0.03 8 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.04 0.02 -0.07 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 -0.03 10 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.09 0.06 11 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.06 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.09 -0.03 13 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.06 0.07 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.04 0.06 15 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.10 -0.03 16 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.05 0.03 -0.09 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.07 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 -0.00 19 6 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.05 0.01 -0.10 20 1 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.13 0.06 0.31 21 1 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.26 0.18 22 1 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.06 0.05 23 1 -0.01 -0.00 -0.03 0.00 0.00 0.02 0.15 0.08 0.44 24 1 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.09 0.10 0.24 25 1 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.26 -0.18 0.37 26 1 -0.01 0.03 -0.00 0.01 -0.02 0.00 0.12 -0.23 0.08 27 1 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.07 0.07 0.18 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 7 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 31 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 37 6 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 38 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 41 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.04 0.00 0.01 0.02 -0.00 -0.01 -0.01 44 1 -0.01 0.01 0.02 -0.02 0.01 0.02 0.01 -0.00 -0.01 45 1 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 46 1 0.01 0.02 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 47 1 -0.01 0.02 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 48 1 0.03 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.01 49 1 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 50 1 -0.01 0.01 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 0.00 -0.01 -0.01 -0.01 0.00 0.02 -0.00 -0.01 -0.00 54 6 0.01 0.04 0.01 -0.02 -0.07 -0.01 -0.00 0.00 0.00 55 6 -0.03 -0.02 0.04 0.05 0.03 -0.08 -0.00 -0.00 0.00 56 6 0.02 -0.00 -0.03 -0.03 0.00 0.06 0.00 -0.00 -0.00 57 6 0.01 0.04 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 58 6 -0.03 -0.01 0.05 0.05 0.02 -0.08 -0.00 -0.00 0.00 59 6 0.01 -0.02 -0.03 -0.01 0.04 0.05 -0.00 -0.00 0.00 60 6 0.02 -0.00 -0.04 -0.03 -0.01 0.06 0.00 0.00 -0.01 61 6 -0.02 -0.03 0.02 0.04 0.07 -0.04 -0.00 -0.01 0.00 62 6 -0.00 0.05 0.03 0.00 -0.08 -0.07 -0.00 0.01 0.01 63 6 0.01 -0.02 -0.03 -0.02 0.03 0.06 0.00 -0.00 -0.00 64 6 -0.02 -0.03 0.02 0.03 0.05 -0.03 -0.00 -0.00 -0.00 65 6 -0.01 0.04 0.04 0.01 -0.07 -0.07 -0.00 0.00 0.01 66 1 0.05 -0.10 -0.16 -0.09 0.18 0.29 0.01 -0.01 -0.02 67 1 0.10 0.06 -0.15 -0.16 -0.09 0.25 0.01 0.00 -0.01 68 1 0.02 0.01 -0.04 -0.03 0.01 0.07 -0.00 -0.01 -0.00 69 1 0.05 -0.09 -0.16 -0.09 0.18 0.30 0.01 -0.01 -0.02 70 1 0.07 -0.03 -0.16 -0.12 0.05 0.29 0.00 -0.00 -0.01 71 1 -0.01 -0.15 -0.11 0.01 0.27 0.20 -0.00 -0.01 -0.01 72 1 -0.00 -0.04 -0.02 0.01 0.07 0.04 0.00 -0.00 -0.00 73 1 0.06 -0.02 -0.16 -0.10 0.04 0.28 0.00 -0.00 -0.01 74 7 -0.00 0.01 0.02 0.01 0.01 0.01 -0.01 0.00 0.00 75 6 -0.08 -0.01 -0.02 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 76 6 0.06 -0.04 -0.07 0.03 -0.02 -0.04 0.00 -0.00 -0.00 77 6 -0.02 0.04 0.06 -0.01 0.02 0.03 -0.00 0.00 0.00 78 6 -0.06 -0.01 -0.02 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 79 6 0.05 -0.05 -0.08 0.03 -0.03 -0.04 0.00 -0.00 -0.00 80 6 0.03 0.03 0.05 0.01 0.02 0.03 0.00 0.00 0.00 81 6 -0.02 0.04 0.05 -0.01 0.02 0.03 -0.00 0.00 0.00 82 6 0.07 -0.02 -0.03 0.04 -0.01 -0.02 0.01 0.00 0.00 83 6 -0.06 -0.04 -0.06 -0.04 -0.02 -0.04 -0.00 -0.00 -0.01 84 6 0.02 0.04 0.06 0.01 0.02 0.03 -0.00 0.00 0.00 85 6 0.06 -0.02 -0.03 0.03 -0.01 -0.02 0.00 0.00 0.00 86 6 -0.05 -0.04 -0.07 -0.03 -0.03 -0.04 -0.00 -0.00 -0.01 87 1 0.07 0.17 0.27 0.04 0.10 0.16 0.01 0.01 0.02 88 1 -0.20 0.14 0.22 -0.12 0.08 0.13 0.00 0.00 0.01 89 1 -0.05 0.03 0.06 -0.03 0.02 0.03 0.01 0.00 0.00 90 1 0.07 0.17 0.27 0.04 0.10 0.16 0.01 0.01 0.02 91 1 -0.06 0.18 0.28 -0.03 0.10 0.16 -0.00 0.01 0.01 92 1 0.21 0.13 0.21 0.11 0.07 0.12 0.02 0.01 0.01 93 1 0.05 0.03 0.05 0.02 0.02 0.03 0.01 0.00 0.00 94 1 -0.05 0.16 0.28 -0.03 0.09 0.16 -0.00 0.01 0.01 217 218 219 A A A Frequencies -- 1504.2388 1505.1254 1506.0880 Red. masses -- 2.7555 2.6571 2.6755 Frc consts -- 3.6736 3.5465 3.5757 IR Inten -- 53.5703 17.9661 80.0338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 2 6 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 4 6 -0.00 -0.00 0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 5 6 -0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 8 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 17 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 18 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 20 1 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.04 21 1 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.03 0.01 22 1 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.03 0.05 -0.03 23 1 0.00 -0.00 0.00 0.01 -0.00 0.03 -0.02 0.01 -0.06 24 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.03 -0.02 25 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 26 1 0.00 -0.00 0.00 -0.01 0.03 0.00 0.02 -0.05 -0.00 27 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.03 -0.03 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 0.00 -0.03 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.01 31 6 -0.03 0.04 0.11 -0.00 -0.00 -0.01 -0.00 0.00 0.01 32 6 -0.05 -0.02 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.01 33 6 0.11 -0.02 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 34 6 0.02 0.04 0.11 -0.00 -0.00 -0.01 0.00 0.00 0.01 35 6 -0.06 -0.02 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.01 36 6 0.12 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 37 6 -0.12 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 38 6 0.03 0.04 0.11 -0.00 -0.00 -0.01 0.00 0.00 0.01 39 6 0.05 -0.02 -0.06 -0.00 0.00 0.01 0.01 -0.00 -0.00 40 6 -0.11 -0.02 -0.05 0.01 0.00 0.00 -0.01 -0.00 -0.01 41 6 -0.02 0.04 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.01 42 6 0.06 -0.02 -0.06 -0.00 0.00 0.01 0.01 -0.00 -0.00 43 1 0.13 0.05 0.12 -0.01 -0.01 -0.02 0.01 0.00 0.00 44 1 0.29 -0.06 -0.16 -0.01 0.00 0.00 0.03 -0.01 -0.02 45 1 0.47 0.03 0.08 -0.02 -0.00 -0.01 0.04 0.00 0.01 46 1 0.14 0.06 0.16 -0.01 -0.01 -0.02 0.01 0.00 0.01 47 1 -0.13 0.05 0.12 0.01 0.00 0.00 -0.01 0.00 0.01 48 1 -0.28 -0.06 -0.16 0.03 0.01 0.02 -0.02 -0.00 -0.01 49 1 -0.46 0.03 0.07 0.04 -0.00 -0.00 -0.03 0.00 0.01 50 1 -0.14 0.06 0.16 0.01 -0.00 -0.00 -0.01 0.00 0.01 51 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 52 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 53 7 0.00 0.00 -0.00 0.02 -0.01 -0.05 0.01 -0.00 -0.02 54 6 -0.00 0.00 0.00 -0.04 0.00 0.10 -0.02 0.00 0.04 55 6 0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.00 -0.02 -0.02 56 6 0.00 0.00 -0.00 0.05 0.08 -0.05 0.02 0.03 -0.02 57 6 -0.00 0.00 0.00 -0.03 0.04 0.08 -0.01 0.02 0.04 58 6 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 -0.03 -0.02 59 6 0.00 0.00 -0.00 0.05 0.09 -0.03 0.02 0.04 -0.02 60 6 -0.00 -0.00 0.00 -0.04 -0.11 -0.01 -0.02 -0.04 -0.00 61 6 -0.00 0.00 0.00 -0.02 0.06 0.09 -0.01 0.02 0.03 62 6 0.00 -0.00 -0.00 0.04 0.02 -0.07 0.02 0.01 -0.03 63 6 -0.00 -0.00 -0.00 -0.03 -0.11 -0.02 -0.01 -0.04 -0.01 64 6 -0.00 0.00 0.00 -0.04 0.02 0.10 -0.02 0.01 0.04 65 6 0.00 -0.00 -0.00 0.05 0.02 -0.07 0.02 0.01 -0.03 66 1 -0.00 0.01 0.01 0.01 0.15 0.10 0.00 0.06 0.04 67 1 0.01 0.01 -0.01 0.16 0.18 -0.18 0.06 0.07 -0.06 68 1 0.01 0.02 0.00 0.16 0.44 -0.00 0.06 0.16 0.00 69 1 -0.00 0.01 0.01 -0.01 0.19 0.15 -0.00 0.07 0.06 70 1 -0.00 -0.00 0.01 -0.09 -0.06 0.15 -0.04 -0.03 0.06 71 1 -0.00 -0.01 -0.00 -0.06 -0.24 -0.08 -0.02 -0.11 -0.04 72 1 -0.01 -0.01 0.01 -0.20 -0.34 0.14 -0.08 -0.14 0.06 73 1 -0.00 -0.00 0.01 -0.10 -0.06 0.20 -0.04 -0.03 0.07 74 7 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 -0.05 75 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 -0.03 0.05 0.09 76 6 0.00 0.01 0.01 0.02 0.02 0.02 -0.04 -0.04 -0.06 77 6 -0.01 0.00 0.00 -0.04 0.01 0.01 0.10 -0.02 -0.03 78 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 0.01 0.05 0.08 79 6 0.00 0.00 0.01 0.02 0.01 0.02 -0.05 -0.03 -0.05 80 6 -0.01 0.00 0.00 -0.04 0.01 0.01 0.11 -0.01 -0.02 81 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.12 -0.01 -0.02 82 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.04 0.05 0.09 83 6 -0.00 0.01 0.01 -0.01 0.02 0.03 0.04 -0.04 -0.06 84 6 0.01 0.00 0.00 0.04 0.01 0.01 -0.11 -0.02 -0.03 85 6 -0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.06 0.09 86 6 -0.00 0.00 0.01 -0.02 0.01 0.02 0.05 -0.04 -0.06 87 1 -0.01 -0.01 -0.02 -0.05 -0.03 -0.05 0.13 0.07 0.11 88 1 -0.02 0.01 0.01 -0.08 0.03 0.04 0.24 -0.08 -0.13 89 1 -0.05 -0.01 -0.01 -0.16 -0.02 -0.02 0.43 0.04 0.06 90 1 -0.02 -0.01 -0.02 -0.06 -0.04 -0.07 0.14 0.10 0.16 91 1 0.01 -0.01 -0.02 0.05 -0.03 -0.05 -0.12 0.07 0.12 92 1 0.02 0.01 0.01 0.09 0.03 0.04 -0.24 -0.07 -0.11 93 1 0.05 -0.01 -0.01 0.17 -0.02 -0.03 -0.42 0.05 0.08 94 1 0.02 -0.01 -0.03 0.05 -0.04 -0.07 -0.13 0.10 0.18 220 221 222 A A A Frequencies -- 1507.8911 1515.3393 1516.2388 Red. masses -- 2.5070 3.0632 2.9946 Frc consts -- 3.3585 4.1443 4.0563 IR Inten -- 77.5916 24.5402 19.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 0.01 -0.00 2 6 0.00 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.00 0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 5 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.07 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.03 0.03 0.08 0.00 -0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.03 0.07 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 11 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 0.03 0.01 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.05 0.08 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 14 6 0.06 -0.10 0.06 -0.00 -0.00 -0.01 0.00 0.00 0.01 15 6 -0.05 0.00 -0.10 -0.00 0.01 0.01 0.00 -0.01 -0.00 16 6 0.00 0.07 0.06 0.01 -0.01 0.01 -0.00 0.00 -0.01 17 6 0.07 -0.09 0.07 -0.01 0.00 -0.01 0.00 -0.00 0.01 18 6 -0.03 -0.07 -0.12 -0.00 0.01 0.01 0.00 -0.01 -0.00 19 6 0.01 0.08 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.11 0.07 -0.19 -0.01 -0.01 -0.02 0.00 0.00 0.01 21 1 -0.08 0.33 0.09 0.00 -0.04 -0.02 -0.00 0.02 0.01 22 1 -0.25 0.43 -0.20 0.01 -0.02 0.00 -0.00 0.01 0.00 23 1 -0.15 0.06 -0.33 -0.01 -0.01 -0.04 0.01 0.01 0.02 24 1 -0.03 -0.18 -0.17 0.00 0.00 0.01 -0.00 0.00 -0.00 25 1 0.04 -0.08 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 26 1 0.09 -0.29 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.00 27 1 -0.03 -0.21 -0.21 0.00 0.00 0.01 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 7 -0.00 0.00 0.00 0.09 -0.00 0.00 -0.02 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.09 -0.02 -0.06 0.02 0.00 0.01 32 6 0.00 -0.00 -0.00 0.09 -0.02 -0.05 -0.02 0.00 0.01 33 6 -0.00 0.00 0.00 -0.08 0.04 0.09 0.02 -0.01 -0.02 34 6 -0.00 -0.00 -0.00 -0.07 -0.04 -0.11 0.01 0.01 0.02 35 6 0.00 -0.00 -0.00 0.06 -0.00 -0.01 -0.01 0.00 0.00 36 6 -0.00 0.00 0.00 -0.01 0.05 0.14 0.00 -0.01 -0.03 37 6 0.00 -0.00 -0.00 -0.00 -0.05 -0.14 -0.00 0.01 0.03 38 6 -0.00 0.00 0.00 -0.09 0.02 0.06 0.02 -0.00 -0.01 39 6 0.00 0.00 0.00 0.09 0.02 0.06 -0.02 -0.00 -0.01 40 6 -0.00 -0.00 -0.00 -0.07 -0.03 -0.09 0.01 0.01 0.02 41 6 -0.00 0.00 0.00 -0.07 0.04 0.11 0.01 -0.01 -0.02 42 6 0.00 0.00 0.00 0.06 0.00 0.01 -0.01 -0.00 -0.00 43 1 -0.00 -0.00 -0.01 0.02 -0.07 -0.19 -0.00 0.01 0.04 44 1 0.00 -0.00 -0.00 0.33 -0.10 -0.26 -0.06 0.02 0.05 45 1 0.00 -0.00 -0.00 0.30 -0.01 -0.02 -0.06 0.00 0.00 46 1 -0.00 -0.00 -0.01 0.01 -0.09 -0.23 -0.00 0.02 0.05 47 1 0.00 0.00 0.00 0.02 0.07 0.19 -0.00 -0.01 -0.04 48 1 0.01 0.00 0.01 0.33 0.10 0.28 -0.07 -0.02 -0.06 49 1 0.01 -0.00 -0.00 0.31 0.01 0.02 -0.06 -0.00 -0.00 50 1 0.00 0.00 0.00 0.01 0.09 0.22 -0.00 -0.02 -0.05 51 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.03 0.05 -0.01 54 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.08 -0.04 55 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.04 0.05 -0.05 56 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.03 0.08 57 6 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.08 -0.08 58 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.04 -0.01 59 6 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.04 0.03 0.10 60 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.04 -0.04 -0.10 61 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.06 62 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.08 0.03 63 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.06 64 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.05 -0.02 0.09 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.05 0.00 66 1 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.05 -0.15 67 1 0.01 0.00 -0.01 0.03 0.03 -0.04 0.19 0.15 -0.24 68 1 0.00 0.01 -0.00 0.02 0.03 -0.01 0.11 0.20 -0.06 69 1 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.07 -0.07 -0.18 70 1 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.04 0.06 0.13 71 1 0.00 0.00 0.00 0.01 0.09 0.04 0.05 0.31 0.16 72 1 0.00 0.00 0.00 0.03 0.07 -0.01 0.11 0.23 -0.03 73 1 -0.00 0.00 0.00 -0.01 0.02 0.04 -0.05 0.07 0.17 74 7 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 75 6 0.00 -0.01 -0.01 0.01 0.00 0.01 0.05 0.02 0.03 76 6 0.01 0.01 0.01 -0.01 0.00 0.01 -0.05 0.02 0.03 77 6 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.05 -0.03 -0.05 78 6 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.05 0.04 0.06 79 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.04 0.00 0.00 80 6 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.05 -0.08 81 6 0.02 0.00 0.00 -0.00 0.01 0.02 0.00 0.05 0.07 82 6 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.05 -0.02 -0.03 83 6 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.05 -0.02 -0.03 84 6 0.02 0.00 0.00 0.01 0.01 0.01 0.05 0.03 0.05 85 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.04 -0.06 86 6 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 87 1 -0.02 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.07 0.10 88 1 -0.03 0.01 0.02 -0.04 0.02 0.03 -0.19 0.09 0.15 89 1 -0.06 -0.01 -0.01 -0.03 0.00 0.00 -0.18 0.01 0.02 90 1 -0.02 -0.02 -0.03 0.00 0.02 0.03 0.00 0.08 0.13 91 1 0.02 -0.01 -0.02 -0.00 -0.02 -0.02 -0.02 -0.07 -0.10 92 1 0.04 0.01 0.02 -0.04 -0.02 -0.03 -0.22 -0.09 -0.15 93 1 0.07 -0.01 -0.01 -0.04 -0.00 -0.00 -0.20 -0.00 -0.01 94 1 0.02 -0.02 -0.03 -0.00 -0.02 -0.03 -0.01 -0.07 -0.13 223 224 225 A A A Frequencies -- 1516.5633 1517.8110 1560.2524 Red. masses -- 3.0082 2.9041 10.9330 Frc consts -- 4.0765 3.9418 15.6813 IR Inten -- 33.6764 32.7875 49.8019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.29 -0.01 -0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.39 0.09 -0.01 3 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.40 0.09 -0.01 4 6 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.32 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.40 -0.10 0.01 6 6 0.00 0.00 -0.00 0.02 -0.03 0.00 -0.40 -0.08 0.01 7 7 -0.00 0.00 -0.00 -0.04 0.06 -0.02 0.03 0.02 0.02 8 6 0.01 -0.00 0.01 0.06 -0.04 0.08 0.01 -0.02 0.00 9 6 -0.00 0.01 0.00 -0.02 0.09 0.01 -0.01 -0.01 -0.02 10 6 0.00 -0.02 -0.01 0.01 -0.12 -0.06 0.01 -0.00 0.02 11 6 0.01 -0.00 0.02 0.06 -0.01 0.12 -0.03 0.01 -0.05 12 6 -0.01 0.01 -0.01 -0.03 0.05 -0.02 0.02 0.00 0.03 13 6 -0.00 -0.01 -0.02 -0.04 -0.07 -0.11 -0.02 0.02 -0.02 14 6 0.00 0.01 0.02 0.03 0.08 0.12 0.01 -0.00 0.03 15 6 0.00 -0.02 -0.00 0.03 -0.12 -0.02 0.01 -0.02 -0.00 16 6 -0.01 0.01 -0.02 -0.06 0.04 -0.10 -0.01 -0.00 -0.01 17 6 0.01 -0.00 0.01 0.04 -0.01 0.09 -0.00 0.02 0.00 18 6 0.00 -0.01 -0.01 0.01 -0.08 -0.05 0.01 -0.02 -0.00 19 6 -0.01 0.00 -0.01 -0.04 0.03 -0.06 -0.01 0.01 -0.02 20 1 0.02 0.01 0.04 0.10 0.07 0.26 0.02 0.02 0.05 21 1 -0.00 0.05 0.03 -0.03 0.32 0.18 0.00 0.05 0.04 22 1 -0.01 0.02 0.00 -0.05 0.16 0.02 0.02 -0.01 0.02 23 1 0.02 0.01 0.07 0.14 0.09 0.42 0.04 0.01 0.09 24 1 -0.01 0.00 -0.02 -0.06 -0.01 -0.12 0.01 -0.04 -0.02 25 1 -0.04 0.03 -0.05 -0.22 0.19 -0.30 0.06 -0.05 0.08 26 1 -0.03 0.06 -0.01 -0.15 0.32 -0.07 0.01 -0.00 0.03 27 1 -0.01 0.00 -0.02 -0.07 -0.03 -0.16 0.01 0.04 0.05 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 30 7 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 33 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 34 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.04 36 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 37 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 39 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 40 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 41 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 42 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.04 43 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.02 0.06 44 1 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.01 45 1 0.00 0.00 0.00 0.02 -0.00 -0.00 0.05 -0.00 -0.00 46 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 47 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.02 -0.06 48 1 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.04 0.00 0.01 49 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.05 -0.00 0.00 50 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.02 51 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 52 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 53 7 0.02 0.04 -0.00 -0.00 -0.01 0.00 0.03 -0.02 -0.02 54 6 -0.01 -0.06 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 55 6 0.03 0.04 -0.04 -0.01 -0.01 0.01 -0.01 0.00 0.01 56 6 -0.04 -0.03 0.06 0.01 0.00 -0.01 -0.00 -0.02 -0.01 57 6 0.00 -0.06 -0.06 -0.00 0.01 0.01 0.01 0.03 0.01 58 6 0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.02 59 6 -0.03 0.02 0.08 0.01 -0.01 -0.02 0.02 0.01 -0.03 60 6 0.03 -0.03 -0.08 -0.01 0.01 0.02 -0.02 -0.02 0.02 61 6 -0.04 -0.04 0.04 0.01 0.01 -0.01 0.01 0.03 0.00 62 6 0.01 0.06 0.02 -0.00 -0.01 -0.01 -0.01 0.01 0.02 63 6 0.00 -0.06 -0.04 -0.00 0.01 0.01 0.01 -0.00 -0.02 64 6 -0.04 -0.01 0.06 0.01 0.00 -0.01 -0.03 -0.01 0.05 65 6 0.01 0.04 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.03 66 1 0.05 -0.04 -0.11 -0.01 0.01 0.02 0.01 0.04 0.02 67 1 0.14 0.11 -0.18 -0.03 -0.02 0.03 0.06 0.05 -0.07 68 1 0.08 0.15 -0.04 -0.01 -0.03 0.01 0.02 0.01 -0.03 69 1 0.05 -0.05 -0.14 -0.01 0.01 0.03 0.01 -0.04 -0.05 70 1 -0.03 0.05 0.10 0.01 -0.01 -0.02 0.01 -0.02 -0.05 71 1 0.04 0.25 0.13 -0.01 -0.04 -0.02 -0.00 -0.06 -0.04 72 1 0.09 0.18 -0.02 -0.01 -0.03 0.00 0.01 0.01 -0.02 73 1 -0.04 0.05 0.13 0.01 -0.01 -0.03 0.03 -0.00 -0.08 74 7 0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.00 75 6 -0.07 -0.03 -0.04 0.01 0.00 0.01 -0.02 0.01 0.00 76 6 0.07 -0.03 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 77 6 -0.06 0.04 0.07 0.01 -0.01 -0.01 0.01 -0.00 -0.01 78 6 -0.06 -0.05 -0.08 0.01 0.01 0.01 0.00 0.01 0.02 79 6 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 80 6 0.00 0.06 0.10 0.00 -0.01 -0.01 0.01 0.02 0.03 81 6 -0.01 -0.07 -0.10 -0.00 0.01 0.01 0.01 -0.02 -0.03 82 6 -0.07 0.03 0.05 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 83 6 0.07 0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 84 6 -0.07 -0.04 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 85 6 -0.05 0.05 0.08 0.00 -0.00 -0.01 0.00 -0.01 -0.02 86 6 0.05 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.03 87 1 0.01 -0.09 -0.14 0.00 0.01 0.02 -0.02 -0.03 -0.05 88 1 0.26 -0.13 -0.20 -0.02 0.01 0.02 -0.02 0.00 0.01 89 1 0.25 -0.01 -0.02 -0.02 0.00 0.00 -0.03 -0.00 0.00 90 1 0.00 -0.10 -0.17 0.00 0.01 0.03 -0.00 -0.01 0.00 91 1 0.02 0.09 0.14 -0.00 -0.01 -0.02 -0.02 0.03 0.05 92 1 0.27 0.12 0.19 -0.04 -0.02 -0.03 -0.02 -0.00 -0.00 93 1 0.24 0.00 0.01 -0.04 0.00 -0.00 -0.03 0.00 0.00 94 1 0.01 0.10 0.18 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 226 227 228 A A A Frequencies -- 1568.2407 1608.3996 1608.9679 Red. masses -- 11.0794 5.7963 6.6617 Frc consts -- 16.0543 8.8346 10.1608 IR Inten -- 263.2092 0.2973 2.2301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.36 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 2 6 -0.10 0.26 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.05 -0.37 0.07 0.01 0.00 -0.00 0.00 -0.01 0.00 4 6 0.01 0.53 -0.10 -0.01 0.00 0.00 -0.00 0.02 0.01 5 6 0.04 -0.37 0.07 0.01 -0.00 0.00 -0.00 -0.01 0.00 6 6 0.11 0.26 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 9 6 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 11 6 0.01 -0.02 0.01 -0.00 0.00 -0.01 0.01 -0.02 0.01 12 6 -0.00 0.03 0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 13 6 -0.01 -0.03 -0.03 -0.00 0.01 -0.00 0.01 -0.02 -0.00 14 6 0.00 0.03 0.03 0.00 -0.00 0.00 0.00 0.00 0.01 15 6 0.02 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.03 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.03 -0.01 0.05 -0.00 0.00 -0.00 0.00 0.00 0.01 21 1 0.01 -0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 23 1 -0.02 -0.01 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.01 24 1 -0.02 -0.03 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.02 25 1 -0.03 0.01 -0.05 0.01 -0.00 0.01 -0.02 0.00 -0.03 26 1 0.01 -0.04 -0.01 -0.00 0.01 0.00 0.01 -0.04 -0.01 27 1 -0.01 -0.03 -0.03 -0.00 0.01 -0.00 0.01 -0.02 0.00 28 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 29 7 0.02 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 30 7 -0.00 -0.03 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.06 31 6 -0.01 -0.00 0.00 0.16 0.06 0.16 0.16 0.04 0.10 32 6 -0.00 0.00 0.01 -0.11 -0.03 -0.08 -0.12 -0.00 -0.01 33 6 -0.01 -0.00 -0.01 0.24 -0.00 0.00 0.24 -0.01 -0.01 34 6 0.02 0.01 0.02 -0.18 -0.03 -0.08 -0.19 -0.03 -0.09 35 6 -0.01 -0.00 -0.01 0.12 -0.02 -0.05 0.14 -0.01 -0.02 36 6 0.02 0.00 -0.00 -0.17 0.03 0.09 -0.26 0.01 0.03 37 6 -0.02 0.00 -0.00 -0.16 -0.03 -0.09 0.27 0.01 0.03 38 6 0.01 -0.00 0.00 0.15 -0.06 -0.16 -0.17 0.04 0.10 39 6 0.00 0.00 0.01 -0.11 0.03 0.07 0.13 -0.01 -0.01 40 6 0.01 -0.00 -0.01 0.23 -0.00 0.00 -0.25 -0.01 -0.02 41 6 -0.02 0.01 0.02 -0.18 0.03 0.07 0.20 -0.03 -0.08 42 6 0.01 -0.00 -0.01 0.11 0.02 0.05 -0.14 -0.01 -0.02 43 1 0.01 -0.00 -0.00 0.05 -0.07 -0.19 -0.12 0.04 0.11 44 1 0.04 -0.01 -0.03 0.12 -0.08 -0.21 -0.14 0.09 0.24 45 1 -0.00 -0.00 -0.01 -0.33 -0.05 -0.13 0.31 0.04 0.12 46 1 -0.01 -0.02 -0.03 -0.17 -0.02 -0.06 0.13 -0.02 -0.04 47 1 -0.01 -0.00 -0.00 0.05 0.08 0.19 0.11 0.04 0.11 48 1 -0.04 -0.01 -0.03 0.12 0.08 0.22 0.13 0.09 0.24 49 1 0.00 -0.00 -0.01 -0.34 0.05 0.13 -0.31 0.04 0.11 50 1 0.01 -0.02 -0.03 -0.18 0.02 0.05 -0.13 -0.02 -0.04 51 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 52 7 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 54 6 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 -0.01 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 -0.00 0.03 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.01 -0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 0.01 0.00 60 6 0.01 -0.03 -0.03 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 61 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 62 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 63 6 0.01 0.02 -0.01 0.00 0.01 -0.00 0.01 0.02 -0.00 64 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 65 6 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 0.01 0.00 66 1 0.02 -0.03 -0.06 0.00 0.00 -0.00 0.01 0.00 -0.01 67 1 0.02 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.02 68 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 69 1 0.01 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 70 1 -0.04 -0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.01 71 1 -0.01 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 74 7 0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.02 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 78 6 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 79 6 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 6 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 81 6 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 82 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 85 6 0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 87 1 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 1 -0.06 0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 89 1 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 90 1 0.02 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 91 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.06 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.01 93 1 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 94 1 -0.02 0.03 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 229 230 231 A A A Frequencies -- 1609.8785 1610.0466 1610.1705 Red. masses -- 5.7957 5.8149 5.7460 Frc consts -- 8.8500 8.8812 8.7773 IR Inten -- 0.3857 0.7737 0.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 3 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 5 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 7 7 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 8 6 -0.13 0.09 -0.19 -0.04 0.03 -0.06 0.05 -0.03 0.08 9 6 0.08 -0.08 0.10 0.02 -0.02 0.03 -0.03 0.03 -0.04 10 6 -0.11 0.22 -0.05 -0.03 0.07 -0.02 0.04 -0.09 0.02 11 6 0.12 -0.14 0.13 0.04 -0.04 0.04 -0.05 0.05 -0.05 12 6 -0.04 0.12 0.00 -0.01 0.04 -0.00 0.02 -0.05 -0.00 13 6 0.06 -0.21 -0.03 0.02 -0.06 -0.01 -0.02 0.08 0.01 14 6 0.06 -0.04 0.09 0.01 -0.01 0.02 -0.03 0.03 -0.05 15 6 -0.00 0.11 0.07 -0.00 0.03 0.02 0.00 -0.06 -0.04 16 6 0.01 -0.08 -0.04 0.00 -0.02 -0.01 -0.01 0.04 0.01 17 6 -0.06 0.12 -0.03 -0.01 0.03 -0.01 0.03 -0.07 0.02 18 6 0.03 -0.10 -0.01 0.01 -0.02 -0.00 -0.02 0.06 0.01 19 6 -0.04 0.04 -0.06 -0.01 0.01 -0.02 0.02 -0.02 0.03 20 1 0.05 0.06 0.14 0.01 0.02 0.04 -0.02 -0.04 -0.07 21 1 0.02 0.09 0.11 0.00 0.02 0.03 -0.01 -0.05 -0.06 22 1 0.12 -0.16 0.12 0.03 -0.04 0.03 -0.06 0.09 -0.07 23 1 0.07 -0.08 0.10 0.02 -0.02 0.03 -0.03 0.04 -0.04 24 1 -0.09 0.00 -0.17 -0.03 0.00 -0.05 0.04 0.00 0.07 25 1 -0.15 0.03 -0.26 -0.04 0.01 -0.08 0.06 -0.01 0.10 26 1 0.10 -0.37 -0.06 0.03 -0.11 -0.02 -0.04 0.14 0.02 27 1 0.06 -0.18 -0.01 0.02 -0.05 -0.00 -0.02 0.07 0.01 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 32 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 34 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 36 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 38 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 41 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 42 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 44 1 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 46 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 48 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 49 1 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 53 7 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 54 6 -0.00 -0.01 -0.01 0.00 0.12 0.09 0.00 0.09 0.06 55 6 0.00 0.01 0.00 -0.01 -0.08 -0.04 -0.01 -0.06 -0.02 56 6 -0.01 -0.01 0.00 0.06 0.13 -0.02 0.05 0.10 -0.02 57 6 0.00 0.01 0.00 -0.03 -0.11 -0.02 -0.02 -0.08 -0.02 58 6 -0.00 -0.00 0.00 0.04 0.04 -0.05 0.03 0.04 -0.03 59 6 0.01 0.01 -0.01 -0.06 -0.05 0.08 -0.05 -0.05 0.06 60 6 0.00 0.01 0.00 -0.06 -0.20 -0.04 -0.02 -0.09 -0.02 61 6 -0.01 -0.01 0.01 0.13 0.09 -0.18 0.07 0.04 -0.09 62 6 0.00 0.01 -0.00 -0.07 -0.08 0.09 -0.04 -0.04 0.05 63 6 -0.01 -0.01 0.00 0.10 0.22 -0.04 0.05 0.11 -0.02 64 6 0.01 0.01 -0.01 -0.11 -0.14 0.11 -0.06 -0.07 0.06 65 6 -0.00 -0.01 -0.00 0.04 0.12 0.01 0.02 0.06 0.01 66 1 -0.01 0.00 0.01 0.09 -0.00 -0.17 0.05 -0.01 -0.09 67 1 -0.01 -0.00 0.01 0.14 0.03 -0.24 0.07 0.01 -0.12 68 1 0.01 0.02 0.00 -0.10 -0.36 -0.07 -0.05 -0.18 -0.04 69 1 0.00 0.01 -0.00 -0.06 -0.17 -0.02 -0.03 -0.10 -0.02 70 1 0.00 -0.01 -0.01 -0.04 0.06 0.13 -0.02 0.05 0.09 71 1 0.00 -0.01 -0.01 -0.01 0.10 0.11 -0.01 0.08 0.09 72 1 0.01 0.01 -0.01 -0.12 -0.17 0.12 -0.09 -0.12 0.09 73 1 0.00 0.01 -0.00 -0.06 -0.09 0.07 -0.04 -0.06 0.04 74 7 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 75 6 0.05 0.03 0.05 -0.09 -0.05 -0.07 0.11 0.07 0.11 76 6 -0.03 -0.02 -0.03 0.06 0.02 0.03 -0.08 -0.03 -0.05 77 6 0.07 0.00 0.00 -0.13 0.00 0.00 0.16 -0.00 -0.00 78 6 -0.05 -0.01 -0.02 0.10 0.02 0.04 -0.13 -0.03 -0.05 79 6 0.03 -0.01 -0.02 -0.06 0.01 0.02 0.08 -0.02 -0.03 80 6 -0.04 0.02 0.03 0.10 -0.02 -0.04 -0.11 0.04 0.06 81 6 -0.11 -0.02 -0.04 0.04 0.02 0.03 -0.15 -0.04 -0.06 82 6 0.09 -0.05 -0.08 -0.04 0.03 0.05 0.12 -0.08 -0.12 83 6 -0.07 0.02 0.03 0.03 -0.02 -0.03 -0.09 0.03 0.06 84 6 0.14 -0.00 -0.00 -0.07 0.00 0.00 0.19 -0.00 -0.00 85 6 -0.11 0.03 0.04 0.05 -0.01 -0.02 -0.15 0.04 0.06 86 6 0.07 0.01 0.02 -0.03 -0.01 -0.02 0.10 0.02 0.03 87 1 0.03 -0.06 -0.09 -0.00 0.04 0.06 0.04 -0.09 -0.14 88 1 0.07 -0.08 -0.12 -0.03 0.04 0.06 0.09 -0.11 -0.17 89 1 -0.20 -0.04 -0.06 0.11 0.02 0.04 -0.29 -0.06 -0.09 90 1 -0.10 -0.01 -0.02 0.06 0.01 0.03 -0.15 -0.02 -0.04 91 1 0.01 0.04 0.06 -0.04 -0.05 -0.08 0.04 0.08 0.12 92 1 0.04 0.04 0.06 -0.07 -0.07 -0.11 0.09 0.09 0.14 93 1 -0.11 0.03 0.04 0.18 -0.04 -0.07 -0.24 0.06 0.09 94 1 -0.06 0.02 0.03 0.09 -0.01 -0.03 -0.13 0.03 0.05 232 233 234 A A A Frequencies -- 1610.8797 1611.1436 1611.3944 Red. masses -- 6.5113 6.6823 6.6616 Frc consts -- 9.9551 10.2199 10.1914 IR Inten -- 5.2921 5.7114 1.5976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.04 -0.01 -0.02 0.02 0.00 2 6 0.00 -0.00 0.00 0.01 0.02 -0.00 0.03 -0.02 -0.01 3 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 4 6 0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 -0.02 0.00 5 6 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.01 -0.00 6 6 0.02 0.01 0.01 0.02 0.03 0.00 0.02 -0.00 0.00 7 7 -0.01 -0.02 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 8 6 0.04 -0.06 0.04 0.05 -0.05 0.06 0.02 -0.02 0.02 9 6 -0.02 0.06 0.00 -0.03 0.05 -0.02 -0.01 0.03 0.00 10 6 0.04 -0.11 0.01 0.04 -0.10 0.02 0.02 -0.05 0.00 11 6 -0.05 0.07 -0.06 -0.05 0.06 -0.05 -0.02 0.03 -0.02 12 6 0.03 -0.07 0.01 0.02 -0.06 0.01 0.01 -0.03 -0.00 13 6 -0.07 0.14 -0.04 -0.05 0.11 -0.02 -0.02 0.06 -0.01 14 6 0.13 -0.22 0.11 0.06 -0.10 0.04 0.04 -0.07 0.03 15 6 -0.03 0.20 0.08 -0.02 0.08 0.03 -0.01 0.07 0.03 16 6 0.05 -0.13 -0.00 0.02 -0.05 0.01 0.02 -0.04 0.00 17 6 -0.12 0.23 -0.07 -0.05 0.10 -0.03 -0.04 0.07 -0.02 18 6 0.06 -0.22 -0.04 0.02 -0.09 -0.01 0.02 -0.07 -0.01 19 6 -0.07 0.12 -0.07 -0.03 0.05 -0.03 -0.02 0.04 -0.02 20 1 0.01 0.15 0.13 -0.00 0.06 0.04 0.00 0.05 0.04 21 1 0.02 0.22 0.22 0.01 0.09 0.09 0.01 0.07 0.07 22 1 0.19 -0.27 0.20 0.08 -0.11 0.08 0.06 -0.08 0.06 23 1 0.06 -0.15 0.03 0.01 -0.06 -0.01 0.02 -0.05 0.01 24 1 0.04 -0.05 0.04 0.04 -0.03 0.05 0.02 -0.01 0.03 25 1 0.07 -0.01 0.12 0.06 -0.01 0.11 0.03 -0.00 0.05 26 1 -0.04 0.14 0.01 -0.04 0.14 0.02 -0.02 0.06 0.00 27 1 -0.04 0.02 -0.06 -0.03 0.04 -0.03 -0.02 0.01 -0.02 28 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 33 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 35 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 36 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 37 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 40 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 41 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 44 1 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 45 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.00 0.00 0.00 46 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 49 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 7 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.02 0.05 54 6 0.01 0.09 0.05 -0.00 -0.04 -0.02 -0.04 -0.20 -0.08 55 6 -0.02 -0.06 -0.01 0.01 0.02 0.01 0.05 0.13 -0.00 56 6 0.05 0.11 -0.03 -0.02 -0.04 0.01 -0.12 -0.23 0.06 57 6 -0.03 -0.10 -0.02 0.01 0.04 0.01 0.06 0.21 0.05 58 6 0.03 0.05 -0.03 -0.01 -0.02 0.01 -0.07 -0.12 0.06 59 6 -0.06 -0.10 0.04 0.02 0.03 -0.01 0.13 0.23 -0.09 60 6 0.03 0.05 -0.02 -0.00 0.00 0.00 -0.09 -0.20 0.03 61 6 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.08 0.09 -0.08 62 6 0.01 0.02 0.00 0.01 0.00 -0.01 -0.04 -0.08 0.02 63 6 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.07 0.17 -0.02 64 6 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.08 -0.11 0.08 65 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.04 0.10 -0.01 66 1 -0.01 -0.03 0.00 -0.00 0.00 0.01 0.06 0.06 -0.08 67 1 -0.03 -0.01 0.04 -0.01 -0.00 0.01 0.11 0.03 -0.19 68 1 0.01 0.04 0.01 0.00 0.02 0.01 -0.07 -0.23 -0.04 69 1 0.01 0.00 -0.02 0.00 0.02 0.01 -0.05 -0.06 0.06 70 1 -0.00 0.07 0.06 0.00 -0.02 -0.02 0.00 -0.14 -0.11 71 1 -0.01 0.10 0.10 0.00 -0.04 -0.04 0.02 -0.21 -0.22 72 1 -0.09 -0.13 0.09 0.03 0.05 -0.03 0.19 0.27 -0.18 73 1 -0.03 -0.07 0.01 0.01 0.03 -0.01 0.05 0.14 0.02 74 7 -0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 -0.01 -0.01 75 6 0.07 0.02 0.04 -0.15 -0.05 -0.08 0.06 0.02 0.03 76 6 -0.05 -0.00 -0.01 0.11 0.00 0.01 -0.04 -0.01 -0.01 77 6 0.10 -0.00 -0.01 -0.22 0.01 0.02 0.08 -0.00 -0.01 78 6 -0.08 -0.02 -0.03 0.18 0.04 0.06 -0.06 -0.01 -0.02 79 6 0.05 -0.00 -0.01 -0.13 0.01 0.02 0.04 -0.01 -0.01 80 6 -0.10 0.01 0.01 0.24 -0.02 -0.03 -0.08 0.01 0.02 81 6 0.09 0.00 0.00 -0.23 -0.01 -0.01 0.04 0.00 0.00 82 6 -0.05 0.02 0.03 0.14 -0.05 -0.08 -0.02 0.00 0.00 83 6 0.04 -0.00 -0.00 -0.11 0.00 0.01 0.02 0.01 0.01 84 6 -0.08 -0.00 -0.00 0.21 0.01 0.01 -0.03 -0.00 -0.00 85 6 0.06 -0.02 -0.03 -0.16 0.04 0.07 0.02 -0.00 -0.01 86 6 -0.05 -0.00 -0.00 0.12 0.01 0.02 -0.02 -0.00 -0.01 87 1 -0.04 0.02 0.03 0.09 -0.06 -0.09 -0.02 0.01 0.01 88 1 -0.04 0.05 0.07 0.10 -0.12 -0.19 -0.01 0.02 0.03 89 1 0.10 0.02 0.03 -0.27 -0.05 -0.08 0.04 0.01 0.01 90 1 0.04 -0.01 -0.01 -0.11 0.03 0.04 0.01 -0.01 -0.02 91 1 0.05 0.02 0.04 -0.10 -0.06 -0.09 0.03 0.03 0.04 92 1 0.06 0.05 0.08 -0.13 -0.12 -0.19 0.04 0.04 0.07 93 1 -0.12 0.03 0.04 0.29 -0.06 -0.10 -0.11 0.02 0.04 94 1 -0.06 -0.00 -0.00 0.12 0.02 0.03 -0.05 -0.00 -0.00 235 236 237 A A A Frequencies -- 1629.3844 1629.8799 1630.0017 Red. masses -- 6.4640 6.3538 6.3571 Frc consts -- 10.1112 9.9447 9.9515 IR Inten -- 29.7757 74.3090 0.8701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.03 0.01 2 6 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.01 -0.02 -0.01 3 6 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.00 4 6 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.02 0.00 5 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.00 -0.02 9 6 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.02 0.03 10 6 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 11 6 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 12 6 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.03 13 6 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.02 0.02 14 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 15 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 16 6 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.02 17 6 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 18 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 19 6 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 20 1 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.02 21 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 22 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 23 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 24 1 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.03 0.03 25 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 26 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 27 1 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.03 -0.03 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 0.00 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.01 31 6 0.04 0.07 0.19 0.01 0.01 0.02 -0.01 -0.01 -0.02 32 6 0.05 -0.08 -0.22 0.00 -0.01 -0.02 -0.00 0.01 0.03 33 6 -0.05 0.04 0.10 -0.01 0.00 0.01 0.01 -0.00 -0.01 34 6 -0.05 -0.06 -0.16 -0.01 -0.01 -0.02 0.01 0.01 0.02 35 6 -0.06 0.09 0.23 -0.01 0.01 0.03 0.01 -0.01 -0.03 36 6 0.08 -0.05 -0.14 0.01 -0.01 -0.02 -0.01 0.01 0.02 37 6 -0.08 -0.05 -0.14 -0.01 -0.00 -0.01 0.01 0.01 0.02 38 6 -0.05 0.07 0.19 -0.00 0.01 0.02 0.01 -0.01 -0.02 39 6 -0.04 -0.08 -0.22 -0.00 -0.01 -0.02 0.00 0.01 0.02 40 6 0.05 0.04 0.10 0.01 0.00 0.01 -0.01 -0.00 -0.01 41 6 0.05 -0.06 -0.16 0.00 -0.01 -0.02 -0.01 0.01 0.02 42 6 0.06 0.09 0.24 0.01 0.01 0.02 -0.01 -0.01 -0.03 43 1 -0.10 -0.11 -0.28 -0.01 -0.01 -0.03 0.01 0.01 0.03 44 1 -0.18 0.02 0.05 -0.02 0.00 0.00 0.02 -0.00 -0.01 45 1 -0.12 0.03 0.07 -0.01 0.00 0.01 0.01 -0.00 -0.01 46 1 0.11 0.10 0.26 0.01 0.01 0.03 -0.01 -0.01 -0.03 47 1 0.10 -0.11 -0.28 0.01 -0.01 -0.03 -0.01 0.01 0.03 48 1 0.18 0.02 0.05 0.02 0.00 0.01 -0.02 -0.00 -0.01 49 1 0.11 0.03 0.07 0.01 0.00 0.01 -0.01 -0.00 -0.01 50 1 -0.11 0.10 0.25 -0.01 0.01 0.03 0.01 -0.01 -0.03 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 52 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 7 -0.00 0.00 0.01 0.02 -0.01 -0.03 -0.01 0.01 0.02 54 6 0.01 -0.02 -0.03 -0.03 0.09 0.15 0.02 -0.06 -0.09 55 6 -0.01 0.00 0.03 0.07 -0.03 -0.18 -0.04 0.02 0.11 56 6 0.01 0.00 -0.02 -0.04 -0.01 0.09 0.02 0.00 -0.05 57 6 -0.00 0.01 0.02 0.02 -0.08 -0.12 -0.01 0.05 0.07 58 6 0.01 -0.00 -0.03 -0.08 0.02 0.19 0.05 -0.02 -0.12 59 6 -0.01 -0.00 0.02 0.06 0.02 -0.12 -0.04 -0.01 0.07 60 6 -0.00 0.02 0.02 0.01 -0.11 -0.10 -0.01 0.07 0.07 61 6 0.01 -0.00 -0.03 -0.07 0.03 0.15 0.05 -0.02 -0.10 62 6 -0.01 0.02 0.03 0.05 -0.10 -0.16 -0.03 0.07 0.11 63 6 0.00 -0.01 -0.01 -0.01 0.08 0.07 0.01 -0.05 -0.05 64 6 -0.01 0.00 0.02 0.06 -0.01 -0.13 -0.04 0.01 0.09 65 6 0.01 -0.02 -0.03 -0.05 0.12 0.18 0.03 -0.07 -0.12 66 1 -0.01 0.03 0.04 0.05 -0.16 -0.21 -0.03 0.11 0.14 67 1 0.01 0.02 -0.01 -0.08 -0.12 0.06 0.05 0.08 -0.04 68 1 0.01 0.01 -0.01 -0.07 -0.07 0.08 0.04 0.05 -0.05 69 1 0.01 -0.03 -0.03 -0.04 0.17 0.20 0.03 -0.11 -0.13 70 1 -0.02 0.00 0.04 0.11 -0.00 -0.23 -0.07 -0.00 0.14 71 1 -0.01 -0.03 -0.00 0.05 0.15 0.02 -0.03 -0.10 -0.01 72 1 -0.00 -0.02 -0.01 0.02 0.10 0.04 -0.01 -0.06 -0.03 73 1 0.02 0.00 -0.04 -0.10 -0.02 0.22 0.06 0.01 -0.14 74 7 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 75 6 0.00 0.00 0.01 0.03 0.06 0.09 0.04 0.09 0.15 76 6 0.00 -0.00 -0.01 0.02 -0.07 -0.11 0.03 -0.10 -0.17 77 6 -0.00 0.00 0.00 -0.03 0.03 0.05 -0.04 0.05 0.08 78 6 -0.00 -0.00 -0.01 -0.03 -0.05 -0.08 -0.05 -0.08 -0.12 79 6 -0.00 0.01 0.01 -0.03 0.07 0.12 -0.04 0.12 0.19 80 6 0.00 -0.00 -0.01 0.04 -0.04 -0.07 0.06 -0.07 -0.11 81 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.07 -0.06 -0.06 -0.10 82 6 -0.00 0.00 0.01 -0.02 0.06 0.09 -0.03 0.09 0.14 83 6 -0.00 -0.00 -0.01 -0.03 -0.07 -0.11 -0.04 -0.10 -0.16 84 6 0.00 0.00 0.00 0.03 0.03 0.05 0.04 0.05 0.07 85 6 0.00 -0.00 -0.01 0.02 -0.05 -0.08 0.04 -0.08 -0.12 86 6 0.00 0.01 0.01 0.04 0.07 0.11 0.05 0.11 0.17 87 1 -0.00 -0.01 -0.01 -0.06 -0.09 -0.13 -0.09 -0.13 -0.20 88 1 -0.01 0.00 0.00 -0.10 0.02 0.03 -0.15 0.03 0.05 89 1 -0.00 0.00 0.00 -0.06 0.02 0.04 -0.09 0.04 0.06 90 1 0.00 0.01 0.01 0.07 0.08 0.13 0.11 0.12 0.20 91 1 0.00 -0.01 -0.01 0.05 -0.09 -0.14 0.09 -0.14 -0.22 92 1 0.01 0.00 0.00 0.10 0.01 0.02 0.16 0.02 0.04 93 1 0.01 0.00 0.00 0.07 0.02 0.04 0.10 0.03 0.06 94 1 -0.00 0.01 0.01 -0.06 0.08 0.14 -0.09 0.12 0.21 238 239 240 A A A Frequencies -- 1630.8105 1647.1731 1647.7305 Red. masses -- 6.1577 6.7580 6.7525 Frc consts -- 9.6489 10.8031 10.8016 IR Inten -- 30.5720 55.7166 14.9577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.03 0.02 -0.00 2 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.01 3 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 -0.00 4 6 0.01 0.01 -0.00 0.03 -0.00 0.00 -0.03 -0.02 0.00 5 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 6 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 7 7 -0.02 -0.02 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.08 0.04 0.19 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 9 6 -0.06 -0.14 -0.20 0.00 0.01 0.02 0.00 0.01 0.01 10 6 0.01 0.11 0.09 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 11 6 -0.07 -0.03 -0.16 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.06 0.16 0.22 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 13 6 -0.02 -0.15 -0.13 0.00 0.01 0.02 0.00 0.01 0.01 14 6 -0.06 0.01 -0.11 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 15 6 0.03 0.11 0.15 0.01 0.01 0.02 0.00 0.00 0.01 16 6 -0.07 -0.04 -0.20 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 17 6 0.04 0.01 0.09 0.01 -0.00 0.01 0.00 -0.00 0.01 18 6 -0.02 -0.10 -0.13 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 19 6 0.08 0.04 0.20 0.01 0.00 0.02 0.00 0.00 0.01 20 1 -0.11 -0.00 -0.22 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 21 1 -0.05 0.17 0.03 -0.00 0.01 0.00 -0.00 0.01 -0.00 22 1 -0.01 0.09 0.06 -0.00 0.01 0.00 -0.00 0.01 0.00 23 1 0.13 -0.01 0.32 0.01 -0.00 0.03 0.01 0.00 0.02 24 1 -0.07 -0.22 -0.27 0.01 0.02 0.02 0.00 0.02 0.02 25 1 0.09 -0.15 0.08 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 1 0.08 -0.10 0.10 -0.01 0.01 -0.01 -0.00 0.00 -0.01 27 1 0.05 0.21 0.24 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.07 0.18 -0.00 -0.03 -0.09 32 6 0.00 -0.00 -0.01 0.04 -0.07 -0.18 -0.02 0.03 0.09 33 6 -0.00 0.00 0.00 -0.06 0.03 0.07 0.03 -0.01 -0.04 34 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.10 0.01 0.02 0.05 35 6 -0.00 0.00 0.01 -0.05 0.07 0.17 0.02 -0.03 -0.08 36 6 0.00 -0.00 -0.00 0.06 -0.07 -0.17 -0.03 0.03 0.08 37 6 -0.00 -0.00 -0.01 0.05 0.07 0.17 -0.03 -0.03 -0.08 38 6 -0.00 0.00 0.01 0.01 -0.07 -0.18 -0.00 0.03 0.09 39 6 -0.00 -0.00 -0.01 0.04 0.07 0.18 -0.02 -0.03 -0.09 40 6 0.00 0.00 0.00 -0.06 -0.03 -0.07 0.03 0.01 0.04 41 6 0.00 -0.00 -0.01 -0.02 0.04 0.09 0.01 -0.02 -0.04 42 6 0.00 0.00 0.01 -0.04 -0.07 -0.17 0.02 0.03 0.08 43 1 -0.00 -0.00 -0.01 0.08 0.09 0.24 -0.04 -0.04 -0.11 44 1 -0.01 0.00 0.00 0.12 -0.01 -0.02 -0.06 0.00 0.01 45 1 -0.00 0.00 0.00 0.08 -0.02 -0.05 -0.04 0.01 0.02 46 1 0.00 0.00 0.01 -0.09 -0.08 -0.21 0.04 0.04 0.10 47 1 0.00 -0.00 -0.01 0.08 -0.09 -0.24 -0.04 0.05 0.12 48 1 0.00 0.00 0.00 0.12 0.01 0.02 -0.06 -0.00 -0.01 49 1 0.00 0.00 0.00 0.08 0.02 0.05 -0.04 -0.01 -0.02 50 1 -0.00 0.00 0.01 -0.09 0.08 0.21 0.04 -0.04 -0.10 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 52 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 53 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.00 54 6 0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.06 -0.08 -0.18 55 6 -0.01 0.01 0.03 -0.01 0.00 0.03 -0.08 0.02 0.19 56 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.05 0.03 -0.09 57 6 -0.00 0.02 0.02 -0.00 0.01 0.02 -0.03 0.05 0.10 58 6 0.01 -0.01 -0.03 0.01 -0.00 -0.03 0.08 -0.02 -0.19 59 6 -0.01 -0.00 0.02 -0.01 0.00 0.03 -0.09 0.01 0.19 60 6 -0.00 0.01 0.01 0.01 -0.02 -0.03 0.04 -0.12 -0.16 61 6 0.01 -0.00 -0.02 -0.01 0.01 0.03 -0.07 0.06 0.17 62 6 -0.01 0.01 0.02 0.01 -0.02 -0.03 0.05 -0.11 -0.16 63 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.08 0.06 64 6 -0.01 0.00 0.02 0.01 -0.00 -0.02 0.04 -0.02 -0.10 65 6 0.01 -0.02 -0.03 -0.01 0.02 0.03 -0.04 0.11 0.16 66 1 -0.01 0.02 0.03 0.01 -0.03 -0.04 0.05 -0.16 -0.22 67 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.06 -0.10 0.04 68 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.06 -0.06 0.06 69 1 0.01 -0.02 -0.03 -0.01 0.03 0.03 -0.04 0.17 0.20 70 1 -0.02 -0.00 0.04 -0.02 0.00 0.04 -0.12 0.01 0.26 71 1 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 -0.05 -0.12 -0.00 72 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.02 -0.10 -0.04 73 1 0.02 0.00 -0.04 0.02 0.00 -0.04 0.10 0.01 -0.23 74 7 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 75 6 0.00 0.01 0.01 0.01 0.07 0.11 0.01 0.04 0.07 76 6 0.00 -0.01 -0.01 0.03 -0.07 -0.11 0.02 -0.04 -0.07 77 6 -0.00 0.00 0.01 -0.04 0.03 0.05 -0.02 0.02 0.03 78 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.01 -0.02 -0.04 79 6 -0.00 0.01 0.01 -0.03 0.07 0.11 -0.02 0.04 0.07 80 6 0.01 -0.01 -0.01 0.04 -0.07 -0.11 0.02 -0.04 -0.07 81 6 -0.00 -0.00 -0.00 0.04 0.07 0.11 0.03 0.04 0.06 82 6 -0.00 0.00 0.01 0.00 -0.07 -0.11 0.00 -0.04 -0.07 83 6 -0.00 -0.00 -0.01 0.04 0.07 0.11 0.02 0.04 0.07 84 6 0.00 0.00 0.00 -0.04 -0.03 -0.05 -0.03 -0.02 -0.03 85 6 0.00 -0.00 -0.01 -0.01 0.04 0.06 -0.01 0.02 0.04 86 6 0.00 0.00 0.01 -0.04 -0.07 -0.11 -0.02 -0.04 -0.06 87 1 -0.00 -0.00 -0.01 0.07 0.10 0.15 0.04 0.06 0.09 88 1 -0.01 0.00 0.00 0.08 -0.01 -0.02 0.05 -0.01 -0.01 89 1 -0.00 0.00 0.00 0.06 -0.02 -0.03 0.03 -0.01 -0.02 90 1 0.00 0.01 0.01 -0.07 -0.08 -0.14 -0.04 -0.05 -0.08 91 1 0.01 -0.01 -0.02 0.05 -0.10 -0.15 0.03 -0.06 -0.09 92 1 0.01 0.00 0.00 0.08 0.01 0.01 0.05 0.01 0.01 93 1 0.01 0.00 0.00 0.06 0.02 0.03 0.04 0.01 0.02 94 1 -0.01 0.01 0.01 -0.06 0.08 0.14 -0.04 0.05 0.08 241 242 243 A A A Frequencies -- 1648.3313 1649.6822 2327.4328 Red. masses -- 6.5765 6.5525 12.6872 Frc consts -- 10.5277 10.5065 40.4921 IR Inten -- 23.9615 20.4626 142.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 2 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 3 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.05 -0.07 0.02 4 6 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.00 5 6 -0.03 0.02 -0.01 0.00 0.01 -0.00 -0.04 -0.05 0.02 6 6 0.03 -0.03 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 7 7 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 8 6 0.05 0.05 0.13 0.05 0.05 0.12 -0.00 0.00 -0.00 9 6 -0.04 -0.09 -0.12 -0.03 -0.08 -0.11 -0.00 0.00 0.00 10 6 0.00 0.07 0.04 0.00 0.06 0.04 -0.00 -0.00 0.00 11 6 -0.03 -0.02 -0.07 -0.03 -0.02 -0.06 -0.00 0.00 -0.00 12 6 0.03 0.09 0.12 0.03 0.08 0.11 0.00 0.00 0.00 13 6 -0.03 -0.09 -0.13 -0.03 -0.08 -0.11 0.00 -0.00 0.00 14 6 0.08 0.01 0.17 0.07 0.01 0.15 -0.00 0.00 -0.00 15 6 -0.05 -0.08 -0.17 -0.05 -0.07 -0.15 0.00 0.00 0.00 16 6 0.07 0.03 0.18 0.06 0.03 0.17 -0.00 -0.00 -0.00 17 6 -0.04 0.02 -0.08 -0.04 0.01 -0.07 0.00 -0.00 0.00 18 6 0.02 0.06 0.09 0.02 0.05 0.08 -0.00 0.00 -0.00 19 6 -0.07 -0.02 -0.17 -0.06 -0.02 -0.15 -0.00 0.00 0.00 20 1 0.11 0.02 0.23 0.09 0.01 0.21 0.00 -0.00 -0.00 21 1 0.04 -0.12 -0.00 0.04 -0.11 -0.00 0.00 -0.00 0.00 22 1 0.01 -0.08 -0.04 0.01 -0.07 -0.04 0.00 0.00 0.00 23 1 -0.12 0.00 -0.29 -0.11 0.00 -0.26 0.00 -0.00 0.00 24 1 -0.04 -0.13 -0.17 -0.04 -0.12 -0.15 0.00 0.00 0.00 25 1 0.04 -0.08 0.03 0.04 -0.07 0.03 0.00 0.00 -0.00 26 1 0.04 -0.05 0.05 0.04 -0.04 0.04 0.00 0.00 -0.00 27 1 0.03 0.13 0.14 0.03 0.12 0.13 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.26 0.41 -0.13 29 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.19 -0.30 0.10 30 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.03 0.07 -0.00 -0.03 -0.07 -0.00 0.00 0.00 32 6 0.02 -0.03 -0.07 -0.02 0.02 0.07 0.00 -0.00 -0.00 33 6 -0.02 0.01 0.03 0.02 -0.01 -0.03 -0.00 -0.00 0.00 34 6 -0.01 -0.01 -0.04 0.01 0.01 0.03 0.00 -0.00 -0.00 35 6 -0.02 0.03 0.07 0.02 -0.02 -0.06 -0.00 -0.00 0.00 36 6 0.02 -0.03 -0.07 -0.02 0.02 0.06 0.00 -0.00 0.00 37 6 0.02 0.03 0.07 -0.02 -0.02 -0.06 -0.00 0.00 0.00 38 6 0.00 -0.03 -0.07 -0.00 0.03 0.07 0.00 -0.00 -0.00 39 6 0.02 0.03 0.07 -0.01 -0.02 -0.06 -0.00 -0.00 0.00 40 6 -0.02 -0.01 -0.03 0.02 0.01 0.03 0.00 -0.00 0.00 41 6 -0.01 0.01 0.04 0.01 -0.01 -0.03 0.00 -0.00 -0.00 42 6 -0.02 -0.03 -0.07 0.02 0.02 0.06 0.00 -0.00 0.00 43 1 0.03 0.04 0.10 -0.03 -0.03 -0.08 0.00 0.00 0.00 44 1 0.05 -0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 -0.00 45 1 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.00 0.00 -0.00 46 1 -0.03 -0.03 -0.08 0.03 0.03 0.08 0.00 0.00 0.00 47 1 0.03 -0.04 -0.09 -0.03 0.03 0.08 -0.00 0.00 -0.00 48 1 0.05 0.00 0.01 -0.04 -0.00 -0.01 0.00 0.00 -0.00 49 1 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.00 0.00 -0.00 50 1 -0.04 0.03 0.08 0.03 -0.03 -0.08 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.31 0.51 -0.16 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.37 0.11 53 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 0.03 -0.04 -0.09 -0.02 0.03 0.07 0.00 0.00 -0.00 55 6 -0.04 0.01 0.09 0.03 -0.01 -0.07 0.00 0.00 0.00 56 6 0.02 0.01 -0.04 -0.02 -0.01 0.03 -0.00 -0.00 0.00 57 6 -0.01 0.03 0.05 0.01 -0.02 -0.04 0.00 -0.00 -0.00 58 6 0.04 -0.01 -0.09 -0.03 0.01 0.07 -0.00 -0.00 0.00 59 6 -0.04 0.01 0.09 0.03 -0.00 -0.07 0.00 0.00 -0.00 60 6 0.02 -0.05 -0.07 -0.01 0.05 0.06 -0.00 -0.00 0.00 61 6 -0.03 0.03 0.07 0.03 -0.02 -0.07 0.00 0.00 0.00 62 6 0.02 -0.05 -0.07 -0.02 0.04 0.06 0.00 0.00 -0.00 63 6 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.00 -0.00 64 6 0.02 -0.01 -0.04 -0.02 0.01 0.04 0.00 0.00 -0.00 65 6 -0.02 0.05 0.07 0.02 -0.04 -0.06 -0.00 0.00 0.00 66 1 0.02 -0.07 -0.09 -0.02 0.06 0.08 -0.00 0.00 0.00 67 1 -0.02 -0.04 0.02 0.02 0.04 -0.02 -0.00 -0.00 -0.00 68 1 -0.02 -0.03 0.03 0.02 0.02 -0.02 -0.00 0.00 -0.00 69 1 -0.02 0.07 0.09 0.02 -0.07 -0.08 -0.00 0.00 0.00 70 1 -0.06 0.00 0.12 0.05 -0.00 -0.10 -0.00 -0.00 -0.00 71 1 -0.02 -0.06 -0.00 0.02 0.05 0.00 -0.00 -0.00 0.00 72 1 -0.01 -0.04 -0.02 0.01 0.04 0.01 -0.00 0.00 0.00 73 1 0.05 0.01 -0.10 -0.04 -0.01 0.09 -0.00 -0.00 0.00 74 7 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 75 6 -0.00 -0.05 -0.08 0.01 0.07 0.12 0.00 -0.00 -0.00 76 6 -0.02 0.05 0.08 0.03 -0.07 -0.12 -0.00 0.00 0.00 77 6 0.03 -0.02 -0.04 -0.04 0.03 0.05 0.00 -0.00 -0.00 78 6 0.01 0.03 0.04 -0.01 -0.04 -0.06 -0.00 -0.00 -0.00 79 6 0.02 -0.05 -0.08 -0.03 0.07 0.11 -0.00 0.00 0.00 80 6 -0.03 0.05 0.08 0.04 -0.07 -0.12 0.00 -0.00 -0.00 81 6 -0.03 -0.06 -0.09 0.05 0.07 0.12 -0.00 -0.00 -0.00 82 6 -0.00 0.06 0.09 -0.00 -0.08 -0.12 0.00 0.00 0.00 83 6 -0.03 -0.06 -0.09 0.04 0.08 0.12 0.00 -0.00 -0.00 84 6 0.03 0.02 0.04 -0.05 -0.03 -0.05 0.00 -0.00 -0.00 85 6 0.01 -0.03 -0.05 -0.01 0.04 0.07 0.00 -0.00 -0.00 86 6 0.03 0.06 0.09 -0.04 -0.07 -0.12 0.00 0.00 0.00 87 1 -0.05 -0.08 -0.12 0.07 0.10 0.16 0.00 -0.00 -0.00 88 1 -0.07 0.01 0.02 0.09 -0.01 -0.02 0.00 0.00 -0.00 89 1 -0.04 0.02 0.03 0.06 -0.02 -0.04 -0.00 0.00 -0.00 90 1 0.06 0.07 0.11 -0.08 -0.09 -0.15 -0.00 0.00 -0.00 91 1 -0.04 0.07 0.11 0.05 -0.10 -0.16 0.00 0.00 0.00 92 1 -0.06 -0.00 -0.01 0.08 0.01 0.01 -0.00 0.00 -0.00 93 1 -0.05 -0.01 -0.02 0.06 0.02 0.03 -0.00 0.00 -0.00 94 1 0.04 -0.06 -0.11 -0.06 0.08 0.15 0.00 0.00 -0.00 244 245 246 A A A Frequencies -- 2329.1035 3167.2490 3167.6892 Red. masses -- 12.6857 1.0867 1.0867 Frc consts -- 40.5454 6.4227 6.4247 IR Inten -- 58.6078 0.4967 0.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.03 0.06 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.04 -0.07 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 22 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 26 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 27 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.32 0.51 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.24 -0.37 0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.26 -0.42 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 7 -0.19 0.31 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 55 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 59 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 60 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 62 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 68 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 69 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 74 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.01 -0.02 78 6 0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.02 0.01 0.02 79 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.00 0.00 80 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.02 0.03 85 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.03 -0.02 -0.03 86 6 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.03 -0.01 -0.01 87 1 -0.00 0.00 0.00 -0.31 0.05 0.08 -0.37 0.06 0.10 88 1 0.00 0.00 0.00 0.30 0.15 0.23 0.40 0.20 0.31 89 1 0.00 -0.00 -0.00 0.06 -0.16 -0.25 0.08 -0.22 -0.35 90 1 -0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.06 0.01 0.02 91 1 -0.00 -0.00 -0.00 0.40 0.06 0.09 -0.27 -0.04 -0.06 92 1 0.00 -0.00 -0.00 -0.37 0.20 0.33 0.29 -0.16 -0.25 93 1 0.00 0.00 0.00 -0.10 -0.20 -0.33 0.08 0.17 0.27 94 1 -0.00 0.00 0.00 0.07 0.01 0.02 -0.06 -0.01 -0.02 247 248 249 A A A Frequencies -- 3167.8203 3168.1518 3168.2384 Red. masses -- 1.0867 1.0867 1.0867 Frc consts -- 6.4249 6.4264 6.4268 IR Inten -- 0.3063 0.2590 0.4642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.02 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.03 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 20 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.09 0.28 0.01 21 1 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.20 -0.16 0.32 22 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.05 -0.16 -0.25 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.05 0.00 24 1 0.01 -0.01 0.01 -0.03 0.04 -0.02 0.18 -0.28 0.16 25 1 -0.00 0.02 0.01 0.00 -0.07 -0.03 -0.03 0.47 0.24 26 1 -0.01 -0.00 -0.02 0.03 0.01 0.06 -0.19 -0.07 -0.39 27 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.05 -0.08 0.05 28 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 -0.00 34 6 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.00 0.00 0.00 35 6 0.02 0.00 0.01 0.03 0.00 0.01 0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 40 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.00 0.00 0.00 41 6 0.03 0.01 0.03 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 42 6 -0.03 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.38 -0.04 -0.09 -0.24 0.03 0.06 -0.04 0.00 0.01 44 1 -0.39 -0.14 -0.36 0.27 0.09 0.25 0.05 0.02 0.04 45 1 -0.11 0.16 0.41 0.08 -0.11 -0.29 0.01 -0.02 -0.05 46 1 0.12 -0.01 -0.03 -0.09 0.01 0.02 -0.01 0.00 0.00 47 1 -0.27 -0.03 -0.07 -0.35 -0.04 -0.09 -0.03 -0.00 -0.01 48 1 0.27 -0.09 -0.24 0.39 -0.14 -0.35 0.04 -0.01 -0.03 49 1 0.07 0.11 0.29 0.10 0.16 0.42 0.01 0.02 0.04 50 1 -0.09 -0.01 -0.03 -0.13 -0.01 -0.04 -0.01 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 55 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 62 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 67 1 0.00 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.00 68 1 0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.00 -0.00 -0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 72 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 80 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 84 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 87 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 92 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 93 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 250 251 252 A A A Frequencies -- 3168.2977 3168.5933 3168.7192 Red. masses -- 1.0867 1.0868 1.0868 Frc consts -- 6.4271 6.4286 6.4293 IR Inten -- 0.5216 0.5568 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.02 0.02 -0.04 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.11 0.35 0.01 0.00 -0.01 -0.00 21 1 -0.00 0.00 -0.00 0.28 -0.22 0.43 -0.01 0.01 -0.02 22 1 0.00 0.00 0.00 -0.08 -0.23 -0.35 0.00 0.01 0.01 23 1 0.00 -0.00 -0.00 -0.02 0.07 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.12 0.19 -0.11 0.01 -0.01 0.00 25 1 -0.00 0.00 0.00 0.03 -0.35 -0.18 -0.00 0.02 0.01 26 1 -0.00 -0.00 -0.00 0.15 0.05 0.31 -0.01 -0.00 -0.01 27 1 0.00 -0.00 0.00 -0.04 0.06 -0.04 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 45 1 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 48 1 -0.03 0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 49 1 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.01 50 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 0.02 0.03 57 6 0.02 0.01 -0.02 0.00 0.00 -0.00 0.02 0.02 -0.04 58 6 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 59 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 62 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 6 -0.02 0.01 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.03 64 6 -0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.03 0.02 65 6 0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 66 1 -0.20 -0.31 0.16 0.00 0.01 -0.00 0.13 0.19 -0.10 67 1 0.04 0.47 0.27 -0.00 -0.01 -0.01 -0.03 -0.34 -0.19 68 1 0.19 -0.05 -0.39 -0.00 0.00 0.01 -0.14 0.04 0.29 69 1 -0.05 -0.08 0.05 0.00 0.00 -0.00 0.04 0.06 -0.04 70 1 0.10 0.29 0.02 0.01 0.02 0.00 0.13 0.38 0.03 71 1 -0.20 -0.16 0.29 -0.01 -0.01 0.02 -0.29 -0.23 0.42 72 1 0.05 -0.14 -0.24 0.00 -0.01 -0.02 0.08 -0.22 -0.36 73 1 0.01 0.04 0.01 0.00 0.00 0.00 0.02 0.06 0.01 74 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 80 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 84 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 87 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 89 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3176.0348 3176.1714 3176.8726 Red. masses -- 1.0905 1.0899 1.0902 Frc consts -- 6.4809 6.4781 6.4827 IR Inten -- 9.7102 9.6479 6.6023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.05 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.03 -0.05 23 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 24 1 -0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.06 0.10 -0.06 25 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 26 1 -0.01 -0.01 -0.03 -0.01 -0.00 -0.02 -0.05 -0.02 -0.11 27 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.03 0.02 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 0.00 0.01 0.01 34 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.02 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 40 6 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.00 -0.01 -0.02 41 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 0.04 -0.00 -0.01 0.02 -0.00 -0.00 43 1 -0.01 0.00 0.00 -0.46 0.05 0.11 -0.21 0.02 0.05 44 1 0.00 0.00 0.00 0.05 0.02 0.04 0.04 0.01 0.03 45 1 -0.00 0.00 0.01 -0.11 0.16 0.41 -0.05 0.07 0.19 46 1 0.00 -0.00 -0.00 0.17 -0.02 -0.05 0.08 -0.01 -0.02 47 1 0.01 0.00 0.00 0.48 0.05 0.13 -0.18 -0.02 -0.05 48 1 -0.00 0.00 0.00 -0.06 0.02 0.05 0.04 -0.01 -0.03 49 1 0.00 0.00 0.01 0.10 0.16 0.43 -0.04 -0.06 -0.17 50 1 -0.00 -0.00 -0.00 -0.19 -0.02 -0.06 0.08 0.01 0.02 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 53 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 57 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 59 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 61 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 62 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 64 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 66 1 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.26 -0.39 0.21 67 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.03 68 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.22 0.06 0.45 69 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.09 0.13 -0.07 70 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.10 0.29 0.02 71 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 72 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.16 0.27 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 74 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 78 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 85 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 87 1 -0.39 0.07 0.11 0.01 -0.00 -0.00 0.09 -0.02 -0.02 88 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 89 1 -0.08 0.22 0.35 0.00 -0.01 -0.01 0.02 -0.05 -0.07 90 1 0.07 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 91 1 0.54 0.08 0.11 -0.01 -0.00 -0.00 0.07 0.01 0.01 92 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 93 1 0.14 0.28 0.46 -0.00 -0.01 -0.01 0.02 0.04 0.06 94 1 -0.13 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.00 -0.00 256 257 258 A A A Frequencies -- 3176.9121 3176.9328 3176.9950 Red. masses -- 1.0901 1.0905 1.0902 Frc consts -- 6.4822 6.4845 6.4833 IR Inten -- 10.6225 12.2446 7.9836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.01 -0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.04 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 12 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.02 0.03 -0.02 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 20 1 -0.04 0.13 0.01 0.01 -0.03 -0.00 -0.09 0.27 0.01 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 22 1 0.02 0.07 0.11 -0.01 -0.02 -0.03 0.05 0.15 0.23 23 1 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.06 -0.00 24 1 0.14 -0.22 0.13 -0.06 0.10 -0.06 0.25 -0.38 0.23 25 1 -0.00 0.05 0.03 0.00 -0.02 -0.01 -0.01 0.08 0.04 26 1 0.12 0.04 0.25 -0.05 -0.02 -0.11 0.21 0.07 0.44 27 1 -0.05 0.07 -0.05 0.02 -0.03 0.02 -0.08 0.12 -0.07 28 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 33 6 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.01 0.01 34 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 40 6 -0.01 0.01 0.03 -0.00 0.01 0.01 0.00 -0.01 -0.02 41 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.03 0.00 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 43 1 0.33 -0.03 -0.08 0.17 -0.02 -0.04 -0.22 0.02 0.05 44 1 -0.06 -0.02 -0.06 -0.03 -0.01 -0.03 0.04 0.01 0.03 45 1 0.08 -0.11 -0.30 0.04 -0.06 -0.15 -0.05 0.08 0.20 46 1 -0.13 0.01 0.04 -0.06 0.01 0.02 0.08 -0.01 -0.02 47 1 0.34 0.03 0.09 0.15 0.02 0.04 -0.17 -0.02 -0.05 48 1 -0.07 0.02 0.06 -0.03 0.01 0.03 0.04 -0.01 -0.03 49 1 0.08 0.12 0.31 0.03 0.05 0.14 -0.04 -0.06 -0.16 50 1 -0.14 -0.01 -0.04 -0.06 -0.01 -0.02 0.07 0.01 0.02 51 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 57 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 62 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 63 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 -0.14 -0.22 0.11 0.01 0.02 -0.01 0.02 0.03 -0.02 67 1 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 1 -0.12 0.03 0.25 0.01 -0.00 -0.02 0.02 -0.00 -0.03 69 1 0.05 0.07 -0.04 -0.00 -0.01 0.00 -0.01 -0.01 0.00 70 1 0.06 0.17 0.01 -0.01 -0.03 -0.00 -0.01 -0.03 -0.00 71 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.03 0.10 0.16 0.01 -0.01 -0.02 0.01 -0.02 -0.03 73 1 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 78 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.01 -0.01 0.02 0.04 -0.00 0.01 0.01 85 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.01 -0.00 -0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 87 1 -0.09 0.02 0.03 0.49 -0.09 -0.13 0.15 -0.03 -0.04 88 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 89 1 -0.02 0.05 0.08 0.10 -0.27 -0.43 0.03 -0.08 -0.13 90 1 0.02 -0.00 -0.01 -0.09 0.02 0.03 -0.03 0.01 0.01 91 1 -0.04 -0.01 -0.01 0.36 0.05 0.08 0.16 0.02 0.03 92 1 0.01 -0.00 -0.01 -0.04 0.02 0.03 -0.01 0.01 0.01 93 1 -0.01 -0.02 -0.03 0.10 0.19 0.31 0.04 0.08 0.13 94 1 0.01 0.00 0.00 -0.09 -0.01 -0.02 -0.03 -0.00 -0.01 259 260 261 A A A Frequencies -- 3177.8298 3177.9461 3186.4525 Red. masses -- 1.0906 1.0904 1.0944 Frc consts -- 6.4887 6.4884 6.5468 IR Inten -- 8.2836 7.5335 14.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 20 1 -0.01 0.02 0.00 -0.19 0.58 0.02 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.04 -0.03 0.06 0.00 -0.00 0.00 22 1 0.00 0.01 0.01 0.11 0.33 0.51 0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 0.04 -0.13 -0.01 0.00 -0.00 -0.00 24 1 -0.00 0.01 -0.00 -0.15 0.23 -0.14 -0.02 0.03 -0.02 25 1 0.00 -0.00 -0.00 0.01 -0.09 -0.04 -0.00 0.04 0.02 26 1 -0.00 -0.00 -0.01 -0.13 -0.05 -0.27 0.00 0.00 0.01 27 1 0.00 -0.00 0.00 0.05 -0.08 0.05 -0.02 0.03 -0.02 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 30 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.01 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 34 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.03 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 41 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.03 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 43 1 -0.00 0.00 0.00 0.01 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-0.00 62 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 1 0.18 0.27 -0.15 -0.01 -0.01 0.00 0.01 0.01 -0.01 67 1 -0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 68 1 0.15 -0.04 -0.31 -0.00 0.00 0.01 -0.00 0.00 0.00 69 1 -0.06 -0.09 0.05 0.00 0.00 -0.00 0.01 0.01 -0.01 70 1 0.19 0.56 0.05 -0.00 -0.01 -0.00 0.00 0.00 0.00 71 1 -0.02 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.11 0.30 0.50 0.00 -0.01 -0.01 -0.00 0.00 0.00 73 1 -0.03 -0.09 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 79 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 1 0.01 -0.00 -0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 88 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 89 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 1 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 92 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 93 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 262 263 264 A A A Frequencies -- 3186.8840 3186.9064 3187.4300 Red. masses -- 1.0946 1.0953 1.0950 Frc consts -- 6.5499 6.5541 6.5546 IR Inten -- 32.6055 29.6399 23.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 21 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 22 1 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 23 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 24 1 0.05 -0.07 0.04 -0.02 0.02 -0.01 0.02 -0.03 0.02 25 1 0.01 -0.11 -0.05 -0.00 0.04 0.02 0.00 -0.04 -0.02 26 1 -0.02 -0.01 -0.04 0.01 0.00 0.01 -0.01 -0.00 -0.02 27 1 0.04 -0.05 0.03 -0.01 0.02 -0.01 0.01 -0.02 0.01 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 35 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 41 6 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 43 1 0.35 -0.04 -0.09 0.19 -0.02 -0.05 -0.02 0.00 0.01 44 1 0.31 0.11 0.29 0.17 0.06 0.16 -0.02 -0.01 -0.02 45 1 -0.04 0.06 0.14 -0.02 0.03 0.08 0.00 -0.00 -0.01 46 1 0.25 -0.03 -0.07 0.13 -0.01 -0.04 -0.02 0.00 0.00 47 1 0.32 0.03 0.09 0.14 0.01 0.04 -0.04 -0.00 -0.01 48 1 0.28 -0.10 -0.26 0.13 -0.04 -0.11 -0.04 0.01 0.03 49 1 -0.03 -0.04 -0.11 -0.01 -0.02 -0.05 0.01 0.01 0.02 50 1 0.26 0.03 0.08 0.11 0.01 0.03 -0.02 -0.00 -0.01 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 53 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 56 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 57 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 58 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 63 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 64 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 66 1 0.02 0.03 -0.02 0.01 0.02 -0.01 0.24 0.36 -0.19 67 1 0.00 0.04 0.02 0.00 0.02 0.01 0.04 0.55 0.31 68 1 -0.01 0.00 0.02 -0.00 0.00 0.01 -0.13 0.03 0.26 69 1 0.01 0.02 -0.01 0.01 0.01 -0.01 0.15 0.22 -0.13 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.10 -0.01 71 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.10 -0.08 0.14 72 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.11 73 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.00 74 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 78 6 0.02 -0.01 -0.01 -0.03 0.02 0.03 0.01 -0.00 -0.01 79 6 0.02 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 85 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.01 0.01 86 6 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.00 87 1 0.10 -0.02 -0.03 -0.20 0.04 0.06 -0.15 0.03 0.04 88 1 0.12 0.06 0.10 -0.25 -0.12 -0.19 -0.16 -0.08 -0.12 89 1 -0.02 0.06 0.09 0.04 -0.11 -0.18 0.03 -0.07 -0.11 90 1 0.03 -0.01 -0.01 -0.06 0.01 0.02 -0.04 0.01 0.01 91 1 -0.17 -0.03 -0.04 0.37 0.05 0.08 -0.09 -0.01 -0.02 92 1 -0.18 0.10 0.16 0.39 -0.21 -0.34 -0.09 0.05 0.08 93 1 0.04 0.08 0.12 -0.09 -0.16 -0.27 0.02 0.03 0.06 94 1 -0.07 -0.01 -0.02 0.16 0.02 0.04 -0.04 -0.01 -0.01 265 266 267 A A A Frequencies -- 3187.4535 3187.5320 3188.1490 Red. masses -- 1.0952 1.0954 1.0954 Frc consts -- 6.5558 6.5574 6.5597 IR Inten -- 57.6315 8.9836 36.5799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 11 6 0.00 -0.04 -0.02 -0.00 0.02 0.01 -0.00 0.02 0.01 12 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.01 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 17 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.03 18 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.04 19 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.04 0.00 20 1 0.04 -0.13 -0.01 -0.05 0.16 0.01 0.15 -0.46 -0.02 21 1 0.11 -0.08 0.17 -0.12 0.09 -0.18 0.31 -0.25 0.48 22 1 0.02 0.07 0.11 -0.02 -0.08 -0.12 0.06 0.20 0.30 23 1 0.02 -0.05 -0.00 -0.02 0.06 0.00 0.05 -0.16 -0.01 24 1 -0.21 0.31 -0.18 0.12 -0.17 0.10 0.12 -0.18 0.11 25 1 -0.04 0.48 0.25 0.02 -0.28 -0.14 0.02 -0.25 -0.13 26 1 0.10 0.03 0.22 -0.06 -0.02 -0.13 -0.05 -0.02 -0.10 27 1 -0.12 0.18 -0.11 0.06 -0.10 0.06 0.07 -0.10 0.06 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 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-0.00 69 1 0.04 0.06 -0.03 0.04 0.06 -0.03 -0.00 -0.01 0.00 70 1 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.02 -0.07 -0.01 71 1 -0.03 -0.03 0.05 -0.04 -0.03 0.06 -0.05 -0.04 0.08 72 1 -0.01 0.02 0.03 -0.01 0.03 0.04 -0.01 0.03 0.05 73 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 74 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 78 6 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 79 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 80 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 83 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 84 6 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 85 6 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 86 6 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 87 1 0.23 -0.04 -0.06 0.32 -0.06 -0.09 0.04 -0.01 -0.01 88 1 0.26 0.13 0.20 0.34 0.17 0.26 0.05 0.02 0.04 89 1 -0.04 0.11 0.18 -0.06 0.14 0.23 -0.01 0.02 0.03 90 1 0.07 -0.01 -0.02 0.09 -0.02 -0.03 0.01 -0.00 -0.00 91 1 0.09 0.01 0.02 0.24 0.04 0.05 0.04 0.01 0.01 92 1 0.08 -0.04 -0.07 0.23 -0.13 -0.20 0.04 -0.02 -0.04 93 1 -0.01 -0.02 -0.04 -0.05 -0.09 -0.15 -0.01 -0.02 -0.03 94 1 0.04 0.01 0.01 0.09 0.01 0.02 0.01 0.00 0.00 268 269 270 A A A Frequencies -- 3188.3739 3194.6396 3195.5542 Red. masses -- 1.0956 1.0955 1.0952 Frc consts -- 6.5622 6.5871 6.5893 IR Inten -- 25.5905 10.1230 4.6124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.02 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.04 0.03 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 25 1 -0.00 0.04 0.02 0.00 -0.01 -0.01 -0.00 0.05 0.02 26 1 0.01 0.00 0.02 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-0.06 -0.15 45 1 -0.00 0.00 0.00 -0.02 0.03 0.09 0.09 -0.14 -0.36 46 1 0.00 -0.00 -0.00 -0.19 0.02 0.05 0.78 -0.08 -0.21 47 1 0.01 0.00 0.00 -0.14 -0.01 -0.04 -0.04 -0.00 -0.01 48 1 0.01 -0.00 -0.01 -0.20 0.07 0.17 -0.05 0.02 0.04 49 1 -0.00 -0.00 -0.01 0.10 0.15 0.40 0.02 0.03 0.09 50 1 0.01 0.00 0.00 0.77 0.08 0.23 0.18 0.02 0.05 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 53 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 0.01 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 6 0.03 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 6 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 64 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 -0.08 -0.13 0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.00 67 1 -0.01 -0.16 -0.09 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 68 1 0.03 -0.01 -0.07 0.01 -0.00 -0.03 0.00 -0.00 -0.01 69 1 -0.05 -0.07 0.04 0.03 0.04 -0.02 0.01 0.01 -0.01 70 1 -0.15 -0.45 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 71 1 -0.35 -0.29 0.51 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.08 0.22 0.36 0.00 -0.00 -0.00 -0.00 0.00 0.00 73 1 -0.04 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 78 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 82 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 87 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 90 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 93 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 271 272 273 A A A Frequencies -- 3198.3089 3198.4071 3203.6682 Red. masses -- 1.0946 1.0947 1.0936 Frc consts -- 6.5972 6.5979 6.6128 IR Inten -- 8.2187 5.1004 4.2539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.04 -0.06 0.03 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.01 0.04 -0.06 0.04 -0.00 0.01 -0.00 25 1 0.00 -0.02 -0.01 0.01 -0.15 -0.08 -0.00 0.01 0.01 26 1 -0.02 -0.01 -0.04 -0.14 -0.05 -0.31 0.02 0.01 0.04 27 1 -0.06 0.09 -0.05 -0.43 0.64 -0.40 0.07 -0.11 0.07 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 45 1 0.00 -0.00 -0.01 0.02 -0.03 -0.07 -0.00 0.00 0.01 46 1 0.02 -0.00 -0.01 0.19 -0.02 -0.05 -0.02 0.00 0.01 47 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 50 1 -0.06 -0.01 -0.02 0.02 0.00 0.01 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 52 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 53 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 59 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 -0.04 -0.06 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 63 6 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 65 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 -0.05 -0.07 0.04 0.01 0.01 -0.01 0.00 0.00 -0.00 67 1 -0.01 -0.16 -0.09 0.00 0.02 0.01 0.00 0.00 0.00 68 1 0.16 -0.05 -0.33 -0.02 0.01 0.04 -0.00 0.00 0.00 69 1 0.45 0.67 -0.38 -0.06 -0.09 0.05 -0.00 -0.00 0.00 70 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 73 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.01 -0.02 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 78 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 90 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 91 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 92 1 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.06 0.03 0.05 93 1 0.00 0.00 0.01 0.01 0.03 0.04 0.06 0.13 0.21 94 1 0.02 0.00 0.00 0.13 0.02 0.03 0.91 0.12 0.22 274 275 276 A A A Frequencies -- 3205.7475 3211.0681 3214.9029 Red. masses -- 1.0933 1.0924 1.0922 Frc consts -- 6.6201 6.6364 6.6507 IR Inten -- 2.1684 4.5853 3.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.03 -0.08 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 17 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.04 -0.03 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.04 0.13 0.20 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 23 1 -0.31 0.90 0.05 0.04 -0.10 -0.01 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 55 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.08 -0.01 56 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 57 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 63 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 66 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 70 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 71 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.03 72 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.15 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.92 0.11 74 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 78 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 80 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 6 -0.01 0.00 0.00 -0.08 0.01 0.02 0.00 -0.00 -0.00 84 6 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 87 1 -0.00 0.00 0.00 -0.03 0.00 0.01 0.00 -0.00 -0.00 88 1 -0.01 -0.00 -0.01 -0.04 -0.02 -0.03 0.00 0.00 0.00 89 1 0.01 -0.01 -0.02 0.04 -0.10 -0.16 -0.00 0.00 0.00 90 1 0.10 -0.02 -0.03 0.92 -0.16 -0.27 -0.00 0.00 0.00 91 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 7 and mass 14.00307 Atom 30 has atomic number 7 and mass 14.00307 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 7 and mass 14.00307 Atom 53 has atomic number 7 and mass 14.00307 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 7 and mass 14.00307 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 6 and mass 12.00000 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Molecular mass: 788.26885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 33928.092190 41265.764101 54292.369909 X 1.000000 0.000331 0.000040 Y -0.000332 0.999904 0.013841 Z -0.000036 -0.013841 0.999904 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00255 0.00210 0.00160 Rotational constants (GHZ): 0.05319 0.04373 0.03324 Zero-point vibrational energy 1889020.0 (Joules/Mol) 451.48662 (Kcal/Mol) Warning -- explicit consideration of 78 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.64 23.81 28.56 29.04 31.55 (Kelvin) 36.32 37.56 55.78 63.93 73.75 78.15 94.11 124.89 133.51 147.69 154.76 156.48 169.40 173.72 178.14 186.25 193.36 200.68 216.47 220.28 226.06 234.51 242.81 260.65 280.37 311.78 318.28 361.36 382.41 399.64 405.63 415.40 416.18 416.34 419.11 421.65 435.78 506.78 532.00 561.09 569.05 585.89 619.30 621.27 621.76 627.12 630.26 632.02 635.40 639.06 642.97 653.21 654.38 656.31 663.05 715.39 717.92 736.35 766.72 769.74 771.23 772.98 820.33 820.63 823.58 828.50 842.77 843.72 844.46 846.12 852.25 876.55 879.32 898.03 899.79 907.35 908.35 909.94 911.31 937.10 972.90 1003.57 1042.43 1052.86 1057.32 1062.66 1063.07 1069.66 1071.11 1076.92 1078.05 1080.98 1081.05 1083.18 1088.98 1092.23 1095.03 1096.29 1097.64 1099.79 1125.37 1127.05 1134.42 1139.96 1141.15 1144.73 1147.09 1161.92 1204.69 1240.16 1249.34 1249.65 1251.15 1259.07 1261.03 1263.59 1267.98 1324.13 1334.71 1338.66 1345.54 1353.22 1366.35 1371.09 1371.36 1372.78 1376.59 1377.94 1378.89 1380.76 1381.27 1421.32 1422.62 1424.34 1426.07 1428.35 1429.00 1430.10 1431.72 1465.97 1467.59 1468.22 1470.04 1484.94 1488.43 1493.56 1496.51 1497.10 1505.89 1512.98 1513.20 1521.96 1566.57 1576.70 1616.44 1629.66 1631.78 1636.63 1637.81 1642.23 1646.67 1652.28 1678.53 1685.77 1687.47 1688.59 1688.89 1691.54 1691.72 1704.58 1746.51 1764.48 1765.97 1769.15 1774.33 1776.10 1785.86 1789.33 1803.57 1818.17 1827.26 1894.90 1903.85 1921.94 1923.14 1923.97 1924.40 1925.97 1928.36 1929.16 1943.77 1951.18 1952.82 1953.58 1955.57 1956.57 1957.52 1959.69 1960.56 1981.10 2048.23 2080.26 2101.93 2113.38 2115.97 2117.25 2123.17 2135.57 2138.96 2139.72 2145.77 2164.26 2165.54 2166.92 2169.52 2180.24 2181.53 2182.00 2183.79 2244.86 2256.35 2314.13 2314.95 2316.26 2316.50 2316.68 2317.70 2318.08 2318.44 2344.32 2345.03 2345.21 2346.37 2369.91 2370.72 2371.58 2373.52 3348.66 3351.06 4556.96 4557.60 4557.79 4558.26 4558.39 4558.47 4558.90 4559.08 4569.61 4569.80 4570.81 4570.87 4570.90 4570.99 4572.19 4572.36 4584.59 4585.22 4585.25 4586.00 4586.03 4586.15 4587.04 4587.36 4596.37 4597.69 4601.65 4601.79 4609.36 4612.36 4620.01 4625.53 Zero-point correction= 0.719490 (Hartree/Particle) Thermal correction to Energy= 0.765136 Thermal correction to Enthalpy= 0.766080 Thermal correction to Gibbs Free Energy= 0.637860 Sum of electronic and zero-point Energies= -2481.777930 Sum of electronic and thermal Energies= -2481.732283 Sum of electronic and thermal Enthalpies= -2481.731339 Sum of electronic and thermal Free Energies= -2481.859559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 480.130 187.136 269.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.872 Rotational 0.889 2.981 39.560 Vibrational 478.353 181.174 184.428 Vibration 1 0.593 1.987 7.722 Vibration 2 0.593 1.986 7.010 Vibration 3 0.593 1.986 6.649 Vibration 4 0.593 1.986 6.616 Vibration 5 0.593 1.985 6.452 Vibration 6 0.593 1.985 6.172 Vibration 7 0.593 1.985 6.105 Vibration 8 0.594 1.981 5.321 Vibration 9 0.595 1.980 5.051 Vibration 10 0.596 1.977 4.768 Vibration 11 0.596 1.976 4.654 Vibration 12 0.597 1.971 4.287 Vibration 13 0.601 1.958 3.731 Vibration 14 0.602 1.954 3.600 Vibration 15 0.605 1.947 3.403 Vibration 16 0.606 1.943 3.312 Vibration 17 0.606 1.942 3.291 Vibration 18 0.608 1.935 3.137 Vibration 19 0.609 1.932 3.088 Vibration 20 0.610 1.929 3.040 Vibration 21 0.612 1.924 2.954 Vibration 22 0.613 1.919 2.882 Vibration 23 0.615 1.914 2.811 Vibration 24 0.618 1.902 2.666 Vibration 25 0.619 1.899 2.633 Vibration 26 0.621 1.895 2.584 Vibration 27 0.623 1.888 2.515 Vibration 28 0.625 1.881 2.449 Vibration 29 0.630 1.865 2.316 Vibration 30 0.636 1.847 2.181 Vibration 31 0.646 1.816 1.986 Vibration 32 0.648 1.809 1.949 Vibration 33 0.663 1.761 1.722 Vibration 34 0.672 1.736 1.623 Vibration 35 0.679 1.715 1.547 Vibration 36 0.681 1.707 1.522 Vibration 37 0.685 1.695 1.481 Vibration 38 0.686 1.694 1.478 Vibration 39 0.686 1.693 1.478 Vibration 40 0.687 1.690 1.466 Vibration 41 0.688 1.687 1.456 Vibration 42 0.694 1.668 1.401 Vibration 43 0.729 1.571 1.156 Vibration 44 0.742 1.534 1.081 Vibration 45 0.758 1.492 1.000 Vibration 46 0.762 1.480 0.979 Vibration 47 0.772 1.455 0.936 Vibration 48 0.792 1.404 0.857 Vibration 49 0.793 1.401 0.853 Vibration 50 0.793 1.400 0.852 Vibration 51 0.796 1.392 0.840 Vibration 52 0.798 1.387 0.833 Vibration 53 0.799 1.385 0.829 Vibration 54 0.801 1.379 0.822 Vibration 55 0.804 1.374 0.814 Vibration 56 0.806 1.368 0.805 Vibration 57 0.812 1.352 0.784 Vibration 58 0.813 1.350 0.781 Vibration 59 0.814 1.347 0.777 Vibration 60 0.819 1.337 0.764 Vibration 61 0.853 1.256 0.665 Vibration 62 0.854 1.252 0.661 Vibration 63 0.867 1.224 0.629 Vibration 64 0.888 1.177 0.581 Vibration 65 0.890 1.173 0.576 Vibration 66 0.891 1.170 0.574 Vibration 67 0.892 1.168 0.571 Vibration 68 0.926 1.096 0.504 Vibration 69 0.926 1.095 0.504 Vibration 70 0.929 1.091 0.500 Vibration 71 0.932 1.084 0.493 Vibration 72 0.943 1.062 0.475 Vibration 73 0.943 1.061 0.474 Vibration 74 0.944 1.060 0.473 Vibration 75 0.945 1.057 0.471 Vibration 76 0.950 1.048 0.463 Vibration 77 0.968 1.012 0.434 Vibration 78 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot -293.395195 -675.567401 Total V=0 37.546812 86.454731 Vib (Bot) -310.328950 -714.558813 Vib (Bot) 1 0.179135D+02 1.253180 2.885554 Vib (Bot) 2 0.125163D+02 1.097474 2.527028 Vib (Bot) 3 0.104357D+02 1.018522 2.345234 Vib (Bot) 4 0.102611D+02 1.011193 2.328358 Vib (Bot) 5 0.944633D+01 0.975263 2.245626 Vib (Bot) 6 0.820309D+01 0.913977 2.104511 Vib (Bot) 7 0.793315D+01 0.899445 2.071050 Vib (Bot) 8 0.533739D+01 0.727329 1.674737 Vib (Bot) 9 0.465501D+01 0.667921 1.537945 Vib (Bot) 10 0.403225D+01 0.605547 1.394324 Vib (Bot) 11 0.380399D+01 0.580239 1.336050 Vib (Bot) 12 0.315498D+01 0.498997 1.148983 Vib (Bot) 13 0.236998D+01 0.374745 0.862882 Vib (Bot) 14 0.221456D+01 0.345287 0.795053 Vib (Bot) 15 0.199825D+01 0.300650 0.692272 Vib (Bot) 16 0.190511D+01 0.279919 0.644538 Vib (Bot) 17 0.188371D+01 0.275014 0.633244 Vib (Bot) 18 0.173658D+01 0.239695 0.551917 Vib (Bot) 19 0.169224D+01 0.228461 0.526052 Vib (Bot) 20 0.164909D+01 0.217244 0.500224 Vib (Bot) 21 0.157505D+01 0.197293 0.454284 Vib (Bot) 22 0.151523D+01 0.180479 0.415569 Vib (Bot) 23 0.145800D+01 0.163757 0.377064 Vib (Bot) 24 0.134754D+01 0.129543 0.298283 Vib (Bot) 25 0.132323D+01 0.121636 0.280077 Vib (Bot) 26 0.128781D+01 0.109850 0.252939 Vib (Bot) 27 0.123916D+01 0.093129 0.214438 Vib (Bot) 28 0.119462D+01 0.077231 0.177831 Vib (Bot) 29 0.110826D+01 0.044643 0.102794 Vib (Bot) 30 0.102523D+01 0.010820 0.024913 Vib (Bot) 31 0.914055D+00 -0.039028 -0.089865 Vib (Bot) 32 0.893721D+00 -0.048798 -0.112362 Vib (Bot) 33 0.776665D+00 -0.109766 -0.252746 Vib (Bot) 34 0.728683D+00 -0.137462 -0.316517 Vib (Bot) 35 0.692991D+00 -0.159272 -0.366738 Vib (Bot) 36 0.681255D+00 -0.166690 -0.383818 Vib (Bot) 37 0.662809D+00 -0.178611 -0.411268 Vib (Bot) 38 0.661373D+00 -0.179553 -0.413437 Vib (Bot) 39 0.661087D+00 -0.179741 -0.413870 Vib (Bot) 40 0.656018D+00 -0.183084 -0.421567 Vib (Bot) 41 0.651443D+00 -0.186124 -0.428566 Vib (Bot) 42 0.626862D+00 -0.202828 -0.467029 Vib (Bot) 43 0.523040D+00 -0.281465 -0.648098 Vib (Bot) 44 0.492453D+00 -0.307636 -0.708357 Vib (Bot) 45 0.460368D+00 -0.336895 -0.775730 Vib (Bot) 46 0.452127D+00 -0.344740 -0.793792 Vib (Bot) 47 0.435369D+00 -0.361143 -0.831562 Vib (Bot) 48 0.404660D+00 -0.392909 -0.904707 Vib (Bot) 49 0.402943D+00 -0.394757 -0.908961 Vib (Bot) 50 0.402518D+00 -0.395215 -0.910016 Vib (Bot) 51 0.397915D+00 -0.400210 -0.921518 Vib (Bot) 52 0.395245D+00 -0.403134 -0.928250 Vib (Bot) 53 0.393759D+00 -0.404770 -0.932017 Vib (Bot) 54 0.390933D+00 -0.407898 -0.939219 Vib (Bot) 55 0.387906D+00 -0.411274 -0.946992 Vib (Bot) 56 0.384704D+00 -0.414873 -0.955280 Vib (Bot) 57 0.376490D+00 -0.424247 -0.976865 Vib (Bot) 58 0.375567D+00 -0.425313 -0.979319 Vib (Bot) 59 0.374052D+00 -0.427068 -0.983361 Vib (Bot) 60 0.368820D+00 -0.433185 -0.997446 Vib (Bot) 61 0.331360D+00 -0.479701 -1.104551 Vib (Bot) 62 0.329677D+00 -0.481912 -1.109643 Vib (Bot) 63 0.317757D+00 -0.497905 -1.146469 Vib (Bot) 64 0.299303D+00 -0.523889 -1.206299 Vib (Bot) 65 0.297544D+00 -0.526450 -1.212195 Vib (Bot) 66 0.296675D+00 -0.527719 -1.215119 Vib (Bot) 67 0.295666D+00 -0.529199 -1.218525 Vib (Bot) 68 0.269892D+00 -0.568809 -1.309732 Vib (Bot) 69 0.269740D+00 -0.569055 -1.310297 Vib (Bot) 70 0.268225D+00 -0.571501 -1.315929 Vib (Bot) 71 0.265730D+00 -0.575560 -1.325276 Vib (Bot) 72 0.258643D+00 -0.587299 -1.352306 Vib (Bot) 73 0.258181D+00 -0.588076 -1.354096 Vib (Bot) 74 0.257819D+00 -0.588684 -1.355496 Vib (Bot) 75 0.257018D+00 -0.590037 -1.358610 Vib (Bot) 76 0.254066D+00 -0.595053 -1.370160 Vib (Bot) 77 0.242766D+00 -0.614813 -1.415659 Vib (Bot) 78 0.241515D+00 -0.617056 -1.420824 Vib (V=0) 20.613057 47.463319 Vib (V=0) 1 0.184205D+02 1.265300 2.913462 Vib (V=0) 2 0.130262D+02 1.114819 2.566966 Vib (V=0) 3 0.109477D+02 1.039322 2.393128 Vib (V=0) 4 0.107733D+02 1.032347 2.377067 Vib (V=0) 5 0.995955D+01 0.998240 2.298532 Vib (V=0) 6 0.871831D+01 0.940432 2.165426 Vib (V=0) 7 0.844889D+01 0.926799 2.134035 Vib (V=0) 8 0.586076D+01 0.767954 1.768279 Vib (V=0) 9 0.518179D+01 0.714480 1.645151 Vib (V=0) 10 0.456313D+01 0.659263 1.518009 Vib (V=0) 11 0.433671D+01 0.637160 1.467115 Vib (V=0) 12 0.369436D+01 0.567539 1.306806 Vib (V=0) 13 0.292215D+01 0.465703 1.072320 Vib (V=0) 14 0.277030D+01 0.442527 1.018956 Vib (V=0) 15 0.255985D+01 0.408215 0.939951 Vib (V=0) 16 0.246963D+01 0.392632 0.904067 Vib (V=0) 17 0.244894D+01 0.388978 0.895655 Vib (V=0) 18 0.230713D+01 0.363071 0.836003 Vib (V=0) 19 0.226456D+01 0.354984 0.817380 Vib (V=0) 20 0.222322D+01 0.346983 0.798958 Vib (V=0) 21 0.215250D+01 0.332944 0.766632 Vib (V=0) 22 0.209560D+01 0.321308 0.739838 Vib (V=0) 23 0.204135D+01 0.309917 0.713611 Vib (V=0) 24 0.193731D+01 0.287200 0.661302 Vib (V=0) 25 0.191455D+01 0.282066 0.649481 Vib (V=0) 26 0.188146D+01 0.274496 0.632050 Vib (V=0) 27 0.183624D+01 0.263929 0.607718 Vib (V=0) 28 0.179504D+01 0.254074 0.585027 Vib (V=0) 29 0.171583D+01 0.234475 0.539898 Vib (V=0) 30 0.164065D+01 0.215017 0.495094 Vib (V=0) 31 0.154187D+01 0.188048 0.432997 Vib (V=0) 32 0.152408D+01 0.183007 0.421390 Vib (V=0) 33 0.142369D+01 0.153416 0.353254 Vib (V=0) 34 0.138373D+01 0.141051 0.324783 Vib (V=0) 35 0.135454D+01 0.131791 0.303461 Vib (V=0) 36 0.134505D+01 0.128738 0.296431 Vib (V=0) 37 0.133025D+01 0.123933 0.285367 Vib (V=0) 38 0.132910D+01 0.123559 0.284506 Vib (V=0) 39 0.132888D+01 0.123485 0.284334 Vib (V=0) 40 0.132484D+01 0.122163 0.281291 Vib (V=0) 41 0.132120D+01 0.120970 0.278544 Vib (V=0) 42 0.130185D+01 0.114559 0.263783 Vib (V=0) 43 0.122358D+01 0.087633 0.201782 Vib (V=0) 44 0.120179D+01 0.079829 0.183812 Vib (V=0) 45 0.117966D+01 0.071757 0.165227 Vib (V=0) 46 0.117411D+01 0.069707 0.160507 Vib (V=0) 47 0.116298D+01 0.065573 0.150988 Vib (V=0) 48 0.114323D+01 0.058135 0.133861 Vib (V=0) 49 0.114215D+01 0.057725 0.132917 Vib (V=0) 50 0.114189D+01 0.057624 0.132683 Vib (V=0) 51 0.113901D+01 0.056528 0.130161 Vib (V=0) 52 0.113735D+01 0.055895 0.128703 Vib (V=0) 53 0.113643D+01 0.055543 0.127894 Vib (V=0) 54 0.113469D+01 0.054876 0.126357 Vib (V=0) 55 0.113283D+01 0.054164 0.124717 Vib (V=0) 56 0.113087D+01 0.053413 0.122988 Vib (V=0) 57 0.112589D+01 0.051498 0.118578 Vib (V=0) 58 0.112534D+01 0.051284 0.118085 Vib (V=0) 59 0.112443D+01 0.050933 0.117278 Vib (V=0) 60 0.112131D+01 0.049726 0.114499 Vib (V=0) 61 0.109983D+01 0.041327 0.095158 Vib (V=0) 62 0.109890D+01 0.040960 0.094314 Vib (V=0) 63 0.109243D+01 0.038392 0.088402 Vib (V=0) 64 0.108274D+01 0.034523 0.079492 Vib (V=0) 65 0.108184D+01 0.034161 0.078659 Vib (V=0) 66 0.108139D+01 0.033983 0.078249 Vib (V=0) 67 0.108088D+01 0.033776 0.077773 Vib (V=0) 68 0.106819D+01 0.028649 0.065967 Vib (V=0) 69 0.106812D+01 0.028620 0.065900 Vib (V=0) 70 0.106740D+01 0.028328 0.065227 Vib (V=0) 71 0.106623D+01 0.027849 0.064126 Vib (V=0) 72 0.106294D+01 0.026507 0.061034 Vib (V=0) 73 0.106272D+01 0.026420 0.060835 Vib (V=0) 74 0.106256D+01 0.026352 0.060679 Vib (V=0) 75 0.106219D+01 0.026202 0.060333 Vib (V=0) 76 0.106085D+01 0.025653 0.059068 Vib (V=0) 77 0.105582D+01 0.023590 0.054317 Vib (V=0) 78 0.105527D+01 0.023365 0.053801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.869892D+09 8.939465 20.583880 Rotational 0.986938D+08 7.994290 18.407532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001723 -0.000000476 -0.000008877 2 6 -0.000006646 0.000001034 0.000004041 3 6 -0.000000082 0.000000282 -0.000002665 4 6 -0.000000333 0.000002145 -0.000001979 5 6 0.000000802 0.000000045 0.000003841 6 6 0.000000849 0.000017109 0.000002898 7 7 -0.000003551 -0.000007286 -0.000001014 8 6 -0.000000748 0.000003195 -0.000002567 9 6 0.000002375 0.000004805 0.000006102 10 6 0.000001045 0.000000364 0.000005700 11 6 0.000001906 -0.000000411 0.000006176 12 6 -0.000001356 -0.000001656 0.000004610 13 6 -0.000000053 -0.000000909 0.000004530 14 6 0.000001238 -0.000002329 0.000004883 15 6 0.000003161 -0.000003772 0.000005242 16 6 0.000001213 -0.000001137 0.000004853 17 6 0.000000697 -0.000003016 0.000002360 18 6 -0.000001331 -0.000004751 0.000004647 19 6 0.000000156 -0.000003792 0.000004271 20 1 0.000001073 -0.000001820 0.000005275 21 1 0.000000574 -0.000003995 0.000004471 22 1 -0.000000383 -0.000004916 0.000002120 23 1 -0.000000075 -0.000002936 0.000002146 24 1 0.000001679 -0.000000352 0.000006687 25 1 0.000001758 0.000001978 0.000006115 26 1 0.000001531 0.000002608 0.000004105 27 1 0.000001220 -0.000001476 -0.000001011 28 6 -0.000002182 -0.000002420 0.000001407 29 7 0.000000522 -0.000001828 0.000002126 30 7 0.000000081 -0.000003173 0.000000059 31 6 -0.000002527 -0.000001039 0.000000212 32 6 0.000000619 -0.000002228 -0.000001479 33 6 -0.000001006 -0.000001524 -0.000002658 34 6 -0.000000319 -0.000000659 -0.000002005 35 6 0.000000375 0.000001702 -0.000001006 36 6 -0.000000088 0.000000849 -0.000001589 37 6 -0.000000075 0.000001586 0.000000232 38 6 -0.000000135 0.000002168 -0.000000175 39 6 0.000003933 0.000005637 -0.000000274 40 6 0.000001152 0.000002876 0.000000769 41 6 0.000000420 0.000003770 0.000001083 42 6 0.000001595 0.000001708 -0.000001514 43 1 -0.000000261 0.000002422 -0.000000561 44 1 0.000000396 0.000004655 -0.000000012 45 1 0.000001160 0.000004527 0.000000128 46 1 0.000000889 0.000003063 -0.000000185 47 1 -0.000000681 0.000000085 -0.000002021 48 1 -0.000001167 -0.000002396 -0.000002123 49 1 -0.000000831 -0.000002520 -0.000001366 50 1 0.000000868 -0.000002244 -0.000000755 51 6 0.000001481 0.000001693 -0.000009693 52 7 -0.000000509 0.000000723 -0.000000138 53 7 -0.000008226 -0.000009429 -0.000006905 54 6 0.000003752 0.000003935 0.000001015 55 6 0.000004322 -0.000000126 -0.000005945 56 6 -0.000000392 0.000005331 0.000000284 57 6 -0.000001044 0.000003603 -0.000002610 58 6 -0.000002876 0.000004248 -0.000002893 59 6 -0.000001786 -0.000002912 -0.000000910 60 6 -0.000000748 0.000000046 -0.000006097 61 6 0.000001898 0.000001302 0.000004171 62 6 -0.000001490 -0.000004754 -0.000004945 63 6 -0.000002707 -0.000001681 -0.000005753 64 6 0.000000135 -0.000000834 -0.000004854 65 6 -0.000002005 0.000000970 -0.000005919 66 1 -0.000000511 -0.000000945 -0.000006096 67 1 -0.000001231 -0.000002788 -0.000006126 68 1 -0.000001769 -0.000002187 -0.000004220 69 1 -0.000000753 0.000001917 -0.000002404 70 1 0.000000458 0.000000914 -0.000005416 71 1 0.000000505 0.000002046 -0.000003911 72 1 -0.000000329 0.000003057 -0.000001760 73 1 -0.000002577 0.000006308 -0.000000750 74 7 -0.000000161 -0.000004742 0.000009885 75 6 0.000004471 0.000004917 -0.000001842 76 6 0.000007435 0.000001410 0.000001845 77 6 0.000002824 0.000001437 0.000002635 78 6 0.000000746 0.000002777 0.000002967 79 6 -0.000005913 -0.000001900 0.000001706 80 6 -0.000002227 0.000000909 -0.000002989 81 6 -0.000000547 -0.000001702 0.000001948 82 6 0.000000792 -0.000003640 -0.000000079 83 6 -0.000004170 0.000000532 -0.000003210 84 6 0.000002181 -0.000003882 -0.000000542 85 6 -0.000001503 -0.000002025 -0.000000983 86 6 0.000004392 -0.000002057 0.000001158 87 1 0.000000774 -0.000001960 0.000000306 88 1 -0.000000387 -0.000004038 -0.000000904 89 1 -0.000001291 -0.000003851 -0.000001749 90 1 0.000000227 -0.000001950 0.000000527 91 1 0.000001664 -0.000000051 0.000002269 92 1 0.000001364 0.000002018 0.000002597 93 1 -0.000000020 0.000002763 0.000003103 94 1 -0.000001985 0.000001049 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017109 RMS 0.000003195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009584 RMS 0.000001718 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00290 0.00407 0.00431 0.00469 0.00506 Eigenvalues --- 0.00776 0.00928 0.01020 0.01064 0.01083 Eigenvalues --- 0.01182 0.01284 0.01291 0.01364 0.01379 Eigenvalues --- 0.01420 0.01495 0.01562 0.01603 0.01636 Eigenvalues --- 0.01646 0.01653 0.01665 0.01675 0.01684 Eigenvalues --- 0.01692 0.01714 0.01742 0.01752 0.01785 Eigenvalues --- 0.01808 0.01832 0.01855 0.01877 0.01899 Eigenvalues --- 0.01919 0.01934 0.01944 0.01951 0.01953 Eigenvalues --- 0.01966 0.02017 0.02028 0.02056 0.02070 Eigenvalues --- 0.02093 0.02100 0.02128 0.02167 0.02205 Eigenvalues --- 0.02287 0.02332 0.02341 0.02348 0.02352 Eigenvalues --- 0.02354 0.02380 0.02387 0.02435 0.02473 Eigenvalues --- 0.02530 0.02775 0.02813 0.02815 0.02828 Eigenvalues --- 0.02838 0.02850 0.02870 0.02883 0.02893 Eigenvalues --- 0.02897 0.02903 0.02905 0.02915 0.02920 Eigenvalues --- 0.02941 0.02964 0.02978 0.02980 0.02996 Eigenvalues --- 0.03066 0.03071 0.03085 0.03103 0.03234 Eigenvalues --- 0.03536 0.03664 0.06095 0.07953 0.08062 Eigenvalues --- 0.08549 0.08695 0.10475 0.10678 0.10700 Eigenvalues --- 0.10712 0.10720 0.10722 0.10758 0.10763 Eigenvalues --- 0.10805 0.11050 0.11139 0.11181 0.11217 Eigenvalues --- 0.11255 0.11371 0.11540 0.11624 0.12080 Eigenvalues --- 0.12098 0.12126 0.12162 0.12196 0.12213 Eigenvalues --- 0.12229 0.12252 0.12267 0.12281 0.12293 Eigenvalues --- 0.12310 0.12337 0.12348 0.12372 0.12485 Eigenvalues --- 0.15779 0.15983 0.16215 0.16260 0.16728 Eigenvalues --- 0.16975 0.17591 0.17617 0.17709 0.17823 Eigenvalues --- 0.18170 0.18222 0.18424 0.18509 0.19007 Eigenvalues --- 0.19027 0.19056 0.19072 0.19218 0.19324 Eigenvalues --- 0.19339 0.19369 0.19383 0.19401 0.19457 Eigenvalues --- 0.19474 0.19484 0.19545 0.19575 0.19710 Eigenvalues --- 0.20107 0.20233 0.20731 0.21145 0.21741 Eigenvalues --- 0.21975 0.22518 0.22564 0.22573 0.22664 Eigenvalues --- 0.22926 0.23460 0.23804 0.24973 0.25131 Eigenvalues --- 0.25943 0.26398 0.26978 0.27064 0.27124 Eigenvalues --- 0.27456 0.27902 0.28561 0.28787 0.28925 Eigenvalues --- 0.29254 0.30179 0.33196 0.33843 0.34156 Eigenvalues --- 0.34194 0.34207 0.34257 0.34337 0.34443 Eigenvalues --- 0.34696 0.34702 0.34745 0.34798 0.35040 Eigenvalues --- 0.35197 0.35313 0.35493 0.35501 0.35515 Eigenvalues --- 0.35552 0.35583 0.35655 0.35718 0.35725 Eigenvalues --- 0.35730 0.35746 0.35747 0.35751 0.35755 Eigenvalues --- 0.35761 0.35792 0.35843 0.35859 0.35863 Eigenvalues --- 0.35871 0.35883 0.35909 0.35928 0.35969 Eigenvalues --- 0.35995 0.36051 0.36157 0.36186 0.36292 Eigenvalues --- 0.36382 0.36439 0.37456 0.37710 0.38742 Eigenvalues --- 0.39578 0.40022 0.40291 0.40318 0.40363 Eigenvalues --- 0.40431 0.40596 0.40737 0.40800 0.40898 Eigenvalues --- 0.41244 0.41468 0.41740 0.41981 0.42371 Eigenvalues --- 0.42728 0.42776 0.43058 0.43709 0.43759 Eigenvalues --- 0.43920 0.44076 0.44826 0.45491 0.45535 Eigenvalues --- 0.45589 0.45683 0.45861 0.45930 0.45972 Eigenvalues --- 0.46221 0.46364 0.47163 0.49400 0.49481 Eigenvalues --- 0.49505 0.49519 0.49780 0.50116 0.50168 Eigenvalues --- 0.50194 0.50276 0.52505 0.57746 1.22554 Eigenvalues --- 1.22661 Angle between quadratic step and forces= 70.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030800 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00001 0.00000 -0.00001 -0.00001 2.66671 R2 2.66722 -0.00001 0.00000 -0.00001 -0.00001 2.66720 R3 2.67041 -0.00001 0.00000 -0.00002 -0.00002 2.67039 R4 2.66101 0.00001 0.00000 0.00001 0.00001 2.66102 R5 2.66593 -0.00000 0.00000 -0.00000 -0.00000 2.66593 R6 2.64055 0.00000 0.00000 0.00001 0.00001 2.64056 R7 2.70282 0.00000 0.00000 -0.00000 -0.00000 2.70282 R8 2.64051 0.00000 0.00000 -0.00000 -0.00000 2.64051 R9 2.66668 0.00000 0.00000 0.00001 0.00001 2.66669 R10 2.66006 -0.00000 0.00000 -0.00000 -0.00000 2.66005 R11 2.70262 0.00000 0.00000 0.00000 0.00000 2.70262 R12 2.66531 0.00001 0.00000 0.00003 0.00003 2.66534 R13 2.65902 -0.00000 0.00000 -0.00000 -0.00000 2.65902 R14 2.65533 -0.00001 0.00000 -0.00001 -0.00001 2.65531 R15 2.62968 0.00000 0.00000 0.00000 0.00000 2.62968 R16 2.66735 0.00000 0.00000 0.00000 0.00000 2.66736 R17 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R18 2.04513 -0.00000 0.00000 -0.00001 -0.00001 2.04512 R19 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R20 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R21 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R22 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R23 2.63860 0.00000 0.00000 0.00000 0.00000 2.63861 R24 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R25 2.73409 -0.00000 0.00000 -0.00000 -0.00000 2.73408 R26 2.66733 -0.00000 0.00000 -0.00000 -0.00000 2.66733 R27 2.63844 -0.00000 0.00000 -0.00000 -0.00000 2.63844 R28 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R29 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R30 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R31 2.64834 0.00000 0.00000 0.00000 0.00000 2.64834 R32 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R33 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R34 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R35 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R36 2.17595 0.00000 0.00000 0.00000 0.00000 2.17596 R37 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R38 2.64847 0.00000 0.00000 0.00001 0.00001 2.64848 R39 2.62856 -0.00000 0.00000 -0.00000 -0.00000 2.62856 R40 2.66955 0.00000 0.00000 0.00000 0.00000 2.66955 R41 2.62718 -0.00000 0.00000 -0.00000 -0.00000 2.62718 R42 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R43 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R44 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R47 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R48 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R49 2.73592 -0.00000 0.00000 -0.00000 -0.00000 2.73592 R50 2.66931 0.00000 0.00000 0.00000 0.00000 2.66931 R51 2.63898 0.00000 0.00000 0.00000 0.00000 2.63898 R52 2.62873 -0.00000 0.00000 -0.00001 -0.00001 2.62873 R53 2.62715 0.00000 0.00000 0.00000 0.00000 2.62715 R54 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 R55 2.64945 -0.00000 0.00000 -0.00000 -0.00000 2.64945 R56 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R57 2.62441 -0.00000 0.00000 0.00000 0.00000 2.62441 R58 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R59 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R60 2.17595 0.00000 0.00000 0.00000 0.00000 2.17595 R61 2.65523 0.00000 0.00000 0.00002 0.00002 2.65524 R62 2.65944 0.00000 0.00000 0.00001 0.00001 2.65944 R63 2.62638 -0.00000 0.00000 -0.00001 -0.00001 2.62637 R64 2.66776 -0.00000 0.00000 -0.00000 -0.00000 2.66776 R65 2.62697 0.00000 0.00000 0.00001 0.00001 2.62697 R66 2.04252 -0.00000 0.00000 -0.00001 -0.00001 2.04251 R67 2.64818 -0.00000 0.00000 -0.00000 -0.00000 2.64817 R68 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R69 2.62409 -0.00000 0.00000 -0.00000 -0.00000 2.62409 R70 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R71 2.63833 0.00000 0.00000 0.00000 0.00000 2.63833 R72 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R73 2.73380 0.00000 0.00000 0.00001 0.00001 2.73380 R74 2.66685 -0.00000 0.00000 -0.00001 -0.00001 2.66685 R75 2.63856 0.00000 0.00000 0.00000 0.00000 2.63856 R76 2.62955 0.00000 0.00000 0.00001 0.00001 2.62956 R77 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R78 2.04531 -0.00000 0.00000 -0.00001 -0.00001 2.04530 R79 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R80 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R81 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R82 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R83 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R84 2.65765 -0.00001 0.00000 -0.00002 -0.00002 2.65763 R85 2.65664 -0.00000 0.00000 -0.00001 -0.00001 2.65663 R86 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R87 2.66736 0.00000 0.00000 0.00001 0.00001 2.66737 R88 2.62633 0.00000 0.00000 0.00000 0.00000 2.62633 R89 2.04294 -0.00000 0.00000 -0.00001 -0.00001 2.04293 R90 2.64839 0.00000 0.00000 0.00000 0.00000 2.64839 R91 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R92 2.62313 0.00000 0.00000 0.00000 0.00000 2.62314 R93 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R94 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R95 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R96 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R97 2.66800 -0.00000 0.00000 -0.00000 -0.00000 2.66800 R98 2.63883 -0.00000 0.00000 -0.00001 -0.00001 2.63883 R99 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R100 2.62629 -0.00000 0.00000 -0.00001 -0.00001 2.62628 R101 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 R102 2.64846 -0.00000 0.00000 0.00000 0.00000 2.64846 R103 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R104 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R105 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R106 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 A1 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A2 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A3 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A4 2.09004 -0.00000 0.00000 -0.00001 -0.00001 2.09003 A5 2.12684 -0.00000 0.00000 -0.00002 -0.00002 2.12682 A6 2.06602 0.00001 0.00000 0.00003 0.00003 2.06604 A7 2.11669 0.00000 0.00000 0.00001 0.00001 2.11670 A8 2.09289 0.00000 0.00000 0.00001 0.00001 2.09290 A9 2.07205 -0.00000 0.00000 -0.00002 -0.00002 2.07203 A10 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A11 2.10639 0.00000 0.00000 0.00001 0.00001 2.10640 A12 2.10524 0.00000 0.00000 -0.00001 -0.00001 2.10523 A13 2.11556 -0.00000 0.00000 -0.00001 -0.00001 2.11554 A14 2.07214 0.00001 0.00000 0.00003 0.00003 2.07217 A15 2.09396 -0.00001 0.00000 -0.00002 -0.00002 2.09394 A16 2.09160 0.00000 0.00000 0.00002 0.00002 2.09161 A17 2.12189 -0.00000 0.00000 -0.00001 -0.00001 2.12188 A18 2.06903 -0.00000 0.00000 -0.00001 -0.00001 2.06901 A19 2.19929 0.00001 0.00000 0.00005 0.00005 2.19934 A20 2.18909 -0.00001 0.00000 -0.00003 -0.00003 2.18906 A21 1.88826 -0.00000 0.00000 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1.86901 -0.00000 0.00000 -0.00000 -0.00000 1.86901 A41 2.32798 0.00000 0.00000 0.00000 0.00000 2.32799 A42 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A43 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A44 2.25653 -0.00001 0.00000 -0.00001 -0.00001 2.25652 A45 2.12635 0.00000 0.00000 0.00000 0.00000 2.12635 A46 2.05337 -0.00000 0.00000 -0.00000 -0.00000 2.05336 A47 2.11986 -0.00000 0.00000 0.00001 0.00001 2.11987 A48 2.10995 0.00000 0.00000 -0.00001 -0.00001 2.10995 A49 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 A50 2.07901 0.00000 0.00000 0.00000 0.00000 2.07901 A51 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A52 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A53 2.08610 -0.00000 0.00000 -0.00001 -0.00001 2.08609 A54 2.09117 0.00000 0.00000 0.00000 0.00000 2.09118 A55 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A56 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A57 2.10461 0.00000 0.00000 0.00000 0.00000 2.10461 A58 2.19599 -0.00000 0.00000 0.00000 0.00000 2.19599 A59 2.19164 0.00000 0.00000 0.00001 0.00001 2.19165 A60 1.89555 -0.00000 0.00000 -0.00001 -0.00001 1.89554 A61 2.25603 0.00000 0.00000 0.00000 0.00000 2.25603 A62 1.89612 0.00000 0.00000 0.00001 0.00001 1.89613 A63 2.13094 -0.00000 0.00000 -0.00001 -0.00001 2.13092 A64 2.05016 0.00000 0.00000 0.00001 0.00001 2.05017 A65 2.12163 -0.00000 0.00000 -0.00000 -0.00000 2.12163 A66 2.11139 -0.00000 0.00000 -0.00000 -0.00000 2.11139 A67 2.11814 -0.00000 0.00000 -0.00000 -0.00000 2.11814 A68 2.07945 -0.00000 0.00000 -0.00000 -0.00000 2.07945 A69 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A70 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A71 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A72 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A73 2.07716 -0.00000 0.00000 0.00000 0.00000 2.07716 A74 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A75 2.10226 0.00000 0.00000 -0.00000 -0.00000 2.10226 A76 2.08240 0.00000 0.00000 0.00001 0.00001 2.08241 A77 1.86850 0.00000 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0.00000 -0.00001 -0.00001 2.10157 A115 2.08614 0.00000 0.00000 0.00002 0.00002 2.08616 A116 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A117 2.32708 -0.00000 0.00000 -0.00002 -0.00002 2.32706 A118 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A119 2.32602 -0.00000 0.00000 -0.00000 -0.00000 2.32602 A120 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 A121 1.89790 0.00000 0.00000 0.00001 0.00001 1.89791 A122 2.26101 -0.00000 0.00000 -0.00000 -0.00000 2.26100 A123 2.12413 -0.00000 0.00000 -0.00001 -0.00001 2.12412 A124 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A125 2.12430 0.00000 0.00000 0.00002 0.00002 2.12432 A126 2.10485 -0.00000 0.00000 -0.00002 -0.00002 2.10483 A127 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A128 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A129 2.08633 -0.00000 0.00000 -0.00000 -0.00000 2.08633 A130 2.10499 -0.00000 0.00000 -0.00000 -0.00000 2.10499 A131 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08628 A132 2.09191 0.00000 0.00000 0.00001 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-0.00002 0.01380 D263 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00329 D264 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D265 3.12032 0.00000 0.00000 0.00002 0.00002 3.12034 D266 -0.01393 0.00000 0.00000 0.00001 0.00001 -0.01392 D267 0.01835 -0.00000 0.00000 -0.00001 -0.00001 0.01833 D268 -3.11591 -0.00000 0.00000 -0.00002 -0.00002 -3.11593 D269 -0.00712 0.00000 0.00000 0.00001 0.00001 -0.00711 D270 3.13768 0.00000 0.00000 0.00001 0.00001 3.13769 D271 3.12721 0.00000 0.00000 0.00002 0.00002 3.12723 D272 -0.01117 0.00000 0.00000 0.00001 0.00001 -0.01116 D273 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00588 D274 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14155 D275 3.13249 0.00000 0.00000 0.00000 0.00000 3.13249 D276 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00318 D277 0.00771 -0.00000 0.00000 -0.00001 -0.00001 0.00771 D278 -3.12980 -0.00000 0.00000 -0.00001 -0.00001 -3.12981 D279 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D280 0.00585 -0.00000 0.00000 -0.00001 -0.00001 0.00584 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-7.370701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,74) 1.4131 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,53) 1.4107 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,51) 1.4303 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,30) 1.4111 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4076 -DE/DX = 0.0 ! ! R11 R(5,28) 1.4302 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4104 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4071 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4051 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4115 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3899 -DE/DX = 0.0 ! ! R18 R(9,27) 1.0822 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4015 -DE/DX = 0.0 ! ! R20 R(10,26) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3882 -DE/DX = 0.0 ! ! R22 R(11,25) 1.0834 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3963 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4468 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4115 -DE/DX = 0.0 ! ! R27 R(14,19) 1.3962 -DE/DX = 0.0 ! ! R28 R(15,16) 1.39 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R30 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4014 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0836 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3886 -DE/DX = 0.0 ! ! R34 R(18,21) 1.0835 -DE/DX = 0.0 ! ! R35 R(19,20) 1.0838 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1515 -DE/DX = 0.0 ! ! R37 R(30,31) 1.4014 -DE/DX = 0.0 ! ! R38 R(30,38) 1.4015 -DE/DX = 0.0 ! ! R39 R(31,32) 1.391 -DE/DX = 0.0 ! ! R40 R(31,36) 1.4127 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3902 -DE/DX = 0.0 ! ! R42 R(32,50) 1.0827 -DE/DX = 0.0 ! ! R43 R(33,34) 1.402 -DE/DX = 0.0 ! ! R44 R(33,49) 1.0837 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3888 -DE/DX = 0.0 ! ! R46 R(34,48) 1.0834 -DE/DX = 0.0 ! ! R47 R(35,36) 1.3965 -DE/DX = 0.0 ! ! R48 R(35,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(36,37) 1.4478 -DE/DX = 0.0 ! ! R50 R(37,38) 1.4125 -DE/DX = 0.0 ! ! R51 R(37,42) 1.3965 -DE/DX = 0.0 ! ! R52 R(38,39) 1.3911 -DE/DX = 0.0 ! ! R53 R(39,40) 1.3902 -DE/DX = 0.0 ! ! R54 R(39,46) 1.0827 -DE/DX = 0.0 ! ! R55 R(40,41) 1.402 -DE/DX = 0.0 ! ! R56 R(40,45) 1.0837 -DE/DX = 0.0 ! ! R57 R(41,42) 1.3888 -DE/DX = 0.0 ! ! R58 R(41,44) 1.0834 -DE/DX = 0.0 ! ! R59 R(42,43) 1.0838 -DE/DX = 0.0 ! ! R60 R(51,52) 1.1515 -DE/DX = 0.0 ! ! R61 R(53,54) 1.4051 -DE/DX = 0.0 ! ! R62 R(53,61) 1.4073 -DE/DX = 0.0 ! ! R63 R(54,55) 1.3898 -DE/DX = 0.0 ! ! R64 R(54,59) 1.4117 -DE/DX = 0.0 ! ! R65 R(55,56) 1.3901 -DE/DX = 0.0 ! ! R66 R(55,73) 1.0809 -DE/DX = 0.0 ! ! R67 R(56,57) 1.4014 -DE/DX = 0.0 ! ! R68 R(56,72) 1.0837 -DE/DX = 0.0 ! ! R69 R(57,58) 1.3886 -DE/DX = 0.0 ! ! R70 R(57,71) 1.0835 -DE/DX = 0.0 ! ! R71 R(58,59) 1.3961 -DE/DX = 0.0 ! ! R72 R(58,70) 1.0838 -DE/DX = 0.0 ! ! R73 R(59,60) 1.4467 -DE/DX = 0.0 ! ! R74 R(60,61) 1.4112 -DE/DX = 0.0 ! ! R75 R(60,65) 1.3963 -DE/DX = 0.0 ! ! R76 R(61,62) 1.3915 -DE/DX = 0.0 ! ! R77 R(62,63) 1.39 -DE/DX = 0.0 ! ! R78 R(62,69) 1.0823 -DE/DX = 0.0 ! ! R79 R(63,64) 1.4015 -DE/DX = 0.0 ! ! R80 R(63,68) 1.0837 -DE/DX = 0.0 ! ! R81 R(64,65) 1.3883 -DE/DX = 0.0 ! ! R82 R(64,67) 1.0834 -DE/DX = 0.0 ! ! R83 R(65,66) 1.0838 -DE/DX = 0.0 ! ! R84 R(74,75) 1.4064 -DE/DX = 0.0 ! ! R85 R(74,82) 1.4058 -DE/DX = 0.0 ! ! R86 R(75,76) 1.391 -DE/DX = 0.0 ! ! R87 R(75,80) 1.4115 -DE/DX = 0.0 ! ! R88 R(76,77) 1.3898 -DE/DX = 0.0 ! ! R89 R(76,94) 1.0811 -DE/DX = 0.0 ! ! R90 R(77,78) 1.4015 -DE/DX = 0.0 ! ! R91 R(77,93) 1.0837 -DE/DX = 0.0 ! ! R92 R(78,79) 1.3881 -DE/DX = 0.0 ! ! R93 R(78,92) 1.0835 -DE/DX = 0.0 ! ! R94 R(79,80) 1.3964 -DE/DX = 0.0 ! ! R95 R(79,91) 1.0839 -DE/DX = 0.0 ! ! R96 R(80,81) 1.4457 -DE/DX = 0.0 ! ! R97 R(81,82) 1.4118 -DE/DX = 0.0 ! ! R98 R(81,86) 1.3964 -DE/DX = 0.0 ! ! R99 R(82,83) 1.3906 -DE/DX = 0.0 ! ! R100 R(83,84) 1.3898 -DE/DX = 0.0 ! ! R101 R(83,90) 1.0809 -DE/DX = 0.0 ! ! R102 R(84,85) 1.4015 -DE/DX = 0.0 ! ! R103 R(84,89) 1.0837 -DE/DX = 0.0 ! ! R104 R(85,86) 1.3881 -DE/DX = 0.0 ! ! R105 R(85,88) 1.0835 -DE/DX = 0.0 ! ! R106 R(86,87) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1557 -DE/DX = 0.0 ! ! A2 A(2,1,74) 120.5241 -DE/DX = 0.0 ! ! A3 A(6,1,74) 120.3186 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7504 -DE/DX = 0.0 ! ! A5 A(1,2,53) 121.8588 -DE/DX = 0.0 ! ! A6 A(3,2,53) 118.3741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2774 -DE/DX = 0.0 ! ! A8 A(2,3,51) 119.914 -DE/DX = 0.0 ! ! A9 A(4,3,51) 118.72 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6914 -DE/DX = 0.0 ! ! A11 A(3,4,30) 120.6871 -DE/DX = 0.0 ! ! A12 A(5,4,30) 120.6215 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.2124 -DE/DX = 0.0 ! ! A14 A(4,5,28) 118.7251 -DE/DX = 0.0 ! ! A15 A(6,5,28) 119.975 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8396 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5753 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5465 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.01 -DE/DX = 0.0 ! ! A20 A(6,7,15) 125.4254 -DE/DX = 0.0 ! ! A21 A(8,7,15) 108.1895 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.5897 -DE/DX = 0.0 ! ! A23 A(7,8,13) 108.7087 -DE/DX = 0.0 ! ! A24 A(9,8,13) 121.693 -DE/DX = 0.0 ! ! A25 A(8,9,10) 117.6968 -DE/DX = 0.0 ! ! A26 A(8,9,27) 121.6686 -DE/DX = 0.0 ! ! A27 A(10,9,27) 120.6346 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.3873 -DE/DX = 0.0 ! ! A29 A(9,10,26) 119.0719 -DE/DX = 0.0 ! ! A30 A(11,10,26) 119.5408 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.608 -DE/DX = 0.0 ! ! A32 A(10,11,25) 119.5363 -DE/DX = 0.0 ! ! A33 A(12,11,25) 119.8557 -DE/DX = 0.0 ! ! A34 A(11,12,13) 119.0218 -DE/DX = 0.0 ! ! A35 A(11,12,24) 120.6023 -DE/DX = 0.0 ! ! A36 A(13,12,24) 120.3757 -DE/DX = 0.0 ! ! A37 A(8,13,12) 119.5916 -DE/DX = 0.0 ! ! A38 A(8,13,14) 107.1551 -DE/DX = 0.0 ! ! A39 A(12,13,14) 133.2518 -DE/DX = 0.0 ! ! A40 A(13,14,15) 107.0863 -DE/DX = 0.0 ! ! A41 A(13,14,19) 133.3836 -DE/DX = 0.0 ! ! A42 A(15,14,19) 119.4983 -DE/DX = 0.0 ! ! A43 A(7,15,14) 108.8144 -DE/DX = 0.0 ! ! A44 A(7,15,16) 129.2897 -DE/DX = 0.0 ! ! A45 A(14,15,16) 121.8307 -DE/DX = 0.0 ! ! A46 A(15,16,17) 117.6494 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.4589 -DE/DX = 0.0 ! ! A48 A(17,16,23) 120.8915 -DE/DX = 0.0 ! ! A49 A(16,17,18) 121.3417 -DE/DX = 0.0 ! ! A50 A(16,17,22) 119.1185 -DE/DX = 0.0 ! ! A51 A(18,17,22) 119.5396 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.6563 -DE/DX = 0.0 ! ! A53 A(17,18,21) 119.5247 -DE/DX = 0.0 ! ! A54 A(19,18,21) 119.8155 -DE/DX = 0.0 ! ! A55 A(14,19,18) 118.9931 -DE/DX = 0.0 ! ! A56 A(14,19,20) 120.4185 -DE/DX = 0.0 ! ! A57 A(18,19,20) 120.5854 -DE/DX = 0.0 ! ! A58 A(4,30,31) 125.8208 -DE/DX = 0.0 ! ! A59 A(4,30,38) 125.5718 -DE/DX = 0.0 ! ! A60 A(31,30,38) 108.607 -DE/DX = 0.0 ! ! A61 A(30,31,32) 129.261 -DE/DX = 0.0 ! ! A62 A(30,31,36) 108.6397 -DE/DX = 0.0 ! ! A63 A(32,31,36) 122.0936 -DE/DX = 0.0 ! ! A64 A(31,32,33) 117.4655 -DE/DX = 0.0 ! ! A65 A(31,32,50) 121.5605 -DE/DX = 0.0 ! ! A66 A(33,32,50) 120.9739 -DE/DX = 0.0 ! ! A67 A(32,33,34) 121.3606 -DE/DX = 0.0 ! ! A68 A(32,33,49) 119.1435 -DE/DX = 0.0 ! ! A69 A(34,33,49) 119.4958 -DE/DX = 0.0 ! ! A70 A(33,34,35) 120.7531 -DE/DX = 0.0 ! ! A71 A(33,34,48) 119.4794 -DE/DX = 0.0 ! ! A72 A(35,34,48) 119.7673 -DE/DX = 0.0 ! ! A73 A(34,35,36) 119.0124 -DE/DX = 0.0 ! ! A74 A(34,35,47) 120.5371 -DE/DX = 0.0 ! ! A75 A(36,35,47) 120.4504 -DE/DX = 0.0 ! ! A76 A(31,36,35) 119.3128 -DE/DX = 0.0 ! ! A77 A(31,36,37) 107.0572 -DE/DX = 0.0 ! ! A78 A(35,36,37) 133.6291 -DE/DX = 0.0 ! ! A79 A(36,37,38) 107.0483 -DE/DX = 0.0 ! ! A80 A(36,37,42) 133.6444 -DE/DX = 0.0 ! ! A81 A(38,37,42) 119.3067 -DE/DX = 0.0 ! ! A82 A(30,38,37) 108.6476 -DE/DX = 0.0 ! ! A83 A(30,38,39) 129.2433 -DE/DX = 0.0 ! ! A84 A(37,38,39) 122.1038 -DE/DX = 0.0 ! ! A85 A(38,39,40) 117.4616 -DE/DX = 0.0 ! ! A86 A(38,39,46) 121.551 -DE/DX = 0.0 ! ! A87 A(40,39,46) 120.9874 -DE/DX = 0.0 ! ! A88 A(39,40,41) 121.3558 -DE/DX = 0.0 ! ! A89 A(39,40,45) 119.1449 -DE/DX = 0.0 ! ! A90 A(41,40,45) 119.4993 -DE/DX = 0.0 ! ! A91 A(40,41,42) 120.7577 -DE/DX = 0.0 ! ! A92 A(40,41,44) 119.4747 -DE/DX = 0.0 ! ! A93 A(42,41,44) 119.7675 -DE/DX = 0.0 ! ! A94 A(37,42,41) 119.0128 -DE/DX = 0.0 ! ! A95 A(37,42,43) 120.4531 -DE/DX = 0.0 ! ! A96 A(41,42,43) 120.534 -DE/DX = 0.0 ! ! A97 A(2,53,54) 126.0969 -DE/DX = 0.0 ! ! A98 A(2,53,61) 125.3823 -DE/DX = 0.0 ! ! A99 A(54,53,61) 108.1717 -DE/DX = 0.0 ! ! A100 A(53,54,55) 129.365 -DE/DX = 0.0 ! ! A101 A(53,54,59) 108.801 -DE/DX = 0.0 ! ! A102 A(55,54,59) 121.772 -DE/DX = 0.0 ! ! A103 A(54,55,56) 117.696 -DE/DX = 0.0 ! ! A104 A(54,55,73) 121.4209 -DE/DX = 0.0 ! ! A105 A(56,55,73) 120.883 -DE/DX = 0.0 ! ! A106 A(55,56,57) 121.3391 -DE/DX = 0.0 ! ! A107 A(55,56,72) 119.1077 -DE/DX = 0.0 ! ! A108 A(57,56,72) 119.5529 -DE/DX = 0.0 ! ! A109 A(56,57,58) 120.6376 -DE/DX = 0.0 ! ! A110 A(56,57,71) 119.5369 -DE/DX = 0.0 ! ! A111 A(58,57,71) 119.8221 -DE/DX = 0.0 ! ! A112 A(57,58,59) 118.9995 -DE/DX = 0.0 ! ! A113 A(57,58,70) 120.5858 -DE/DX = 0.0 ! ! A114 A(59,58,70) 120.4117 -DE/DX = 0.0 ! ! A115 A(54,59,58) 119.527 -DE/DX = 0.0 ! ! A116 A(54,59,60) 107.1111 -DE/DX = 0.0 ! ! A117 A(58,59,60) 133.3317 -DE/DX = 0.0 ! ! A118 A(59,60,61) 107.1321 -DE/DX = 0.0 ! ! A119 A(59,60,65) 133.2714 -DE/DX = 0.0 ! ! A120 A(61,60,65) 119.5954 -DE/DX = 0.0 ! ! A121 A(53,61,60) 108.7415 -DE/DX = 0.0 ! ! A122 A(53,61,62) 129.5461 -DE/DX = 0.0 ! ! A123 A(60,61,62) 121.7036 -DE/DX = 0.0 ! ! A124 A(61,62,63) 117.6876 -DE/DX = 0.0 ! ! A125 A(61,62,69) 121.7134 -DE/DX = 0.0 ! ! A126 A(63,62,69) 120.599 -DE/DX = 0.0 ! ! A127 A(62,63,64) 121.3872 -DE/DX = 0.0 ! ! A128 A(62,63,68) 119.0748 -DE/DX = 0.0 ! ! A129 A(64,63,68) 119.5379 -DE/DX = 0.0 ! ! A130 A(63,64,65) 120.6071 -DE/DX = 0.0 ! ! A131 A(63,64,67) 119.5354 -DE/DX = 0.0 ! ! A132 A(65,64,67) 119.8574 -DE/DX = 0.0 ! ! A133 A(60,65,64) 119.0179 -DE/DX = 0.0 ! ! A134 A(60,65,66) 120.3794 -DE/DX = 0.0 ! ! A135 A(64,65,66) 120.6025 -DE/DX = 0.0 ! ! A136 A(1,74,75) 125.5565 -DE/DX = 0.0 ! ! A137 A(1,74,82) 126.3802 -DE/DX = 0.0 ! ! A138 A(75,74,82) 108.0615 -DE/DX = 0.0 ! ! A139 A(74,75,76) 129.5853 -DE/DX = 0.0 ! ! A140 A(74,75,80) 108.873 -DE/DX = 0.0 ! ! A141 A(76,75,80) 121.4977 -DE/DX = 0.0 ! ! A142 A(75,76,77) 117.8382 -DE/DX = 0.0 ! ! A143 A(75,76,94) 121.6269 -DE/DX = 0.0 ! ! A144 A(77,76,94) 120.5339 -DE/DX = 0.0 ! ! A145 A(76,77,78) 121.3856 -DE/DX = 0.0 ! ! A146 A(76,77,93) 119.072 -DE/DX = 0.0 ! ! A147 A(78,77,93) 119.5422 -DE/DX = 0.0 ! ! A148 A(77,78,79) 120.5302 -DE/DX = 0.0 ! ! A149 A(77,78,92) 119.5733 -DE/DX = 0.0 ! ! A150 A(79,78,92) 119.8951 -DE/DX = 0.0 ! ! A151 A(78,79,80) 119.0317 -DE/DX = 0.0 ! ! A152 A(78,79,91) 120.5981 -DE/DX = 0.0 ! ! A153 A(80,79,91) 120.3694 -DE/DX = 0.0 ! ! A154 A(75,80,79) 119.7031 -DE/DX = 0.0 ! ! A155 A(75,80,81) 107.0927 -DE/DX = 0.0 ! ! A156 A(79,80,81) 133.1952 -DE/DX = 0.0 ! ! A157 A(80,81,82) 107.1124 -DE/DX = 0.0 ! ! A158 A(80,81,86) 133.157 -DE/DX = 0.0 ! ! A159 A(82,81,86) 119.7266 -DE/DX = 0.0 ! ! A160 A(74,82,81) 108.8598 -DE/DX = 0.0 ! ! A161 A(74,82,83) 129.64 -DE/DX = 0.0 ! ! A162 A(81,82,83) 121.469 -DE/DX = 0.0 ! ! A163 A(82,83,84) 117.8614 -DE/DX = 0.0 ! ! A164 A(82,83,90) 121.5652 -DE/DX = 0.0 ! ! A165 A(84,83,90) 120.5721 -DE/DX = 0.0 ! ! A166 A(83,84,85) 121.3921 -DE/DX = 0.0 ! ! A167 A(83,84,89) 119.0538 -DE/DX = 0.0 ! ! A168 A(85,84,89) 119.5538 -DE/DX = 0.0 ! ! A169 A(84,85,86) 120.5224 -DE/DX = 0.0 ! ! A170 A(84,85,88) 119.5801 -DE/DX = 0.0 ! ! A171 A(86,85,88) 119.8967 -DE/DX = 0.0 ! ! A172 A(81,86,85) 119.0197 -DE/DX = 0.0 ! ! A173 A(81,86,87) 120.3748 -DE/DX = 0.0 ! ! A174 A(85,86,87) 120.605 -DE/DX = 0.0 ! ! A175 L(5,28,29,8,-1) 180.9488 -DE/DX = 0.0 ! ! A176 L(3,51,52,31,-1) 179.9085 -DE/DX = 0.0 ! ! A177 L(5,28,29,8,-2) 179.0483 -DE/DX = 0.0 ! ! A178 L(3,51,52,31,-2) 181.3907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.088 -DE/DX = 0.0 ! ! D2 D(6,1,2,53) 179.4261 -DE/DX = 0.0 ! ! D3 D(74,1,2,3) 177.4519 -DE/DX = 0.0 ! ! D4 D(74,1,2,53) -1.034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2682 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -177.9724 -DE/DX = 0.0 ! ! D7 D(74,1,6,5) -179.809 -DE/DX = 0.0 ! ! D8 D(74,1,6,7) 2.4868 -DE/DX = 0.0 ! ! D9 D(2,1,74,75) -112.7736 -DE/DX = 0.0 ! ! D10 D(2,1,74,82) 66.674 -DE/DX = 0.0 ! ! D11 D(6,1,74,75) 66.7609 -DE/DX = 0.0 ! ! D12 D(6,1,74,82) -113.7916 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.614 -DE/DX = 0.0 ! ! D14 D(1,2,3,51) -173.9194 -DE/DX = 0.0 ! ! D15 D(53,2,3,4) -178.8476 -DE/DX = 0.0 ! ! D16 D(53,2,3,51) 4.619 -DE/DX = 0.0 ! ! D17 D(1,2,53,54) 71.3131 -DE/DX = 0.0 ! ! D18 D(1,2,53,61) -116.284 -DE/DX = 0.0 ! ! D19 D(3,2,53,54) -107.1929 -DE/DX = 0.0 ! ! D20 D(3,2,53,61) 65.21 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.7046 -DE/DX = 0.0 ! ! D22 D(2,3,4,30) 179.2886 -DE/DX = 0.0 ! ! D23 D(51,3,4,5) 175.8692 -DE/DX = 0.0 ! ! D24 D(51,3,4,30) -4.1377 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -1.7172 -DE/DX = 0.0 ! ! D26 D(3,4,5,28) 174.8808 -DE/DX = 0.0 ! ! D27 D(30,4,5,6) 178.2896 -DE/DX = 0.0 ! ! D28 D(30,4,5,28) -5.1123 -DE/DX = 0.0 ! ! D29 D(3,4,30,31) -79.8814 -DE/DX = 0.0 ! ! D30 D(3,4,30,38) 100.3558 -DE/DX = 0.0 ! ! D31 D(5,4,30,31) 100.1116 -DE/DX = 0.0 ! ! D32 D(5,4,30,38) -79.6512 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.2091 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 179.9826 -DE/DX = 0.0 ! ! D35 D(28,5,6,1) -174.3468 -DE/DX = 0.0 ! ! D36 D(28,5,6,7) 3.4266 -DE/DX = 0.0 ! ! D37 D(1,6,7,8) -116.8925 -DE/DX = 0.0 ! ! D38 D(1,6,7,15) 70.9806 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 65.3745 -DE/DX = 0.0 ! ! D40 D(5,6,7,15) -106.7524 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 5.6156 -DE/DX = 0.0 ! ! D42 D(6,7,8,13) -175.4523 -DE/DX = 0.0 ! ! D43 D(15,7,8,9) 178.8683 -DE/DX = 0.0 ! ! D44 D(15,7,8,13) -2.1997 -DE/DX = 0.0 ! ! D45 D(6,7,15,14) 175.3292 -DE/DX = 0.0 ! ! D46 D(6,7,15,16) -1.727 -DE/DX = 0.0 ! ! D47 D(8,7,15,14) 2.0271 -DE/DX = 0.0 ! ! D48 D(8,7,15,16) -175.0292 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 178.9744 -DE/DX = 0.0 ! ! D50 D(7,8,9,27) -0.9985 -DE/DX = 0.0 ! ! D51 D(13,8,9,10) 0.1632 -DE/DX = 0.0 ! ! D52 D(13,8,9,27) -179.8097 -DE/DX = 0.0 ! ! D53 D(7,8,13,12) -178.8547 -DE/DX = 0.0 ! ! D54 D(7,8,13,14) 1.5175 -DE/DX = 0.0 ! ! D55 D(9,8,13,12) 0.1781 -DE/DX = 0.0 ! ! D56 D(9,8,13,14) -179.4497 -DE/DX = 0.0 ! ! D57 D(8,9,10,11) -0.3402 -DE/DX = 0.0 ! ! D58 D(8,9,10,26) 179.7314 -DE/DX = 0.0 ! ! D59 D(27,9,10,11) 179.633 -DE/DX = 0.0 ! ! D60 D(27,9,10,26) -0.2954 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) 0.1773 -DE/DX = 0.0 ! ! D62 D(9,10,11,25) -179.8459 -DE/DX = 0.0 ! ! D63 D(26,10,11,12) -179.8946 -DE/DX = 0.0 ! ! D64 D(26,10,11,25) 0.0822 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.1727 -DE/DX = 0.0 ! ! D66 D(10,11,12,24) -179.9666 -DE/DX = 0.0 ! ! D67 D(25,11,12,13) -179.804 -DE/DX = 0.0 ! ! D68 D(25,11,12,24) 0.0567 -DE/DX = 0.0 ! ! D69 D(11,12,13,8) -0.3438 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 179.1679 -DE/DX = 0.0 ! ! D71 D(24,12,13,8) 179.7952 -DE/DX = 0.0 ! ! D72 D(24,12,13,14) -0.6931 -DE/DX = 0.0 ! ! D73 D(8,13,14,15) -0.2721 -DE/DX = 0.0 ! ! D74 D(8,13,14,19) 177.5913 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -179.8278 -DE/DX = 0.0 ! ! D76 D(12,13,14,19) -1.9643 -DE/DX = 0.0 ! ! D77 D(13,14,15,7) -1.0759 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 176.2427 -DE/DX = 0.0 ! ! D79 D(19,14,15,7) -179.2919 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) -1.9734 -DE/DX = 0.0 ! ! D81 D(13,14,19,18) -176.9583 -DE/DX = 0.0 ! ! D82 D(13,14,19,20) 2.4171 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.6952 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) -179.9294 -DE/DX = 0.0 ! ! D85 D(7,15,16,17) 178.5569 -DE/DX = 0.0 ! ! D86 D(7,15,16,23) -1.2842 -DE/DX = 0.0 ! ! D87 D(14,15,16,17) 1.8369 -DE/DX = 0.0 ! ! D88 D(14,15,16,23) -178.0041 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) -0.4833 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) 179.7109 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.3587 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.4471 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) -0.7403 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) 179.9432 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.0647 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.2518 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) 0.6195 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -178.7548 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.934 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.5597 -DE/DX = 0.0 ! ! D101 D(4,30,31,32) -0.6695 -DE/DX = 0.0 ! ! D102 D(4,30,31,36) -179.7992 -DE/DX = 0.0 ! ! D103 D(38,30,31,32) 179.1269 -DE/DX = 0.0 ! ! D104 D(38,30,31,36) -0.0028 -DE/DX = 0.0 ! ! D105 D(4,30,38,37) 179.8675 -DE/DX = 0.0 ! ! D106 D(4,30,38,39) -0.97 -DE/DX = 0.0 ! ! D107 D(31,30,38,37) 0.0704 -DE/DX = 0.0 ! ! D108 D(31,30,38,39) 179.233 -DE/DX = 0.0 ! ! D109 D(30,31,32,33) -179.5232 -DE/DX = 0.0 ! ! D110 D(30,31,32,50) 0.4042 -DE/DX = 0.0 ! ! D111 D(36,31,32,33) -0.4965 -DE/DX = 0.0 ! ! D112 D(36,31,32,50) 179.4309 -DE/DX = 0.0 ! ! D113 D(30,31,36,35) 179.6496 -DE/DX = 0.0 ! ! D114 D(30,31,36,37) -0.0636 -DE/DX = 0.0 ! ! D115 D(32,31,36,35) 0.445 -DE/DX = 0.0 ! ! D116 D(32,31,36,37) -179.2683 -DE/DX = 0.0 ! ! D117 D(31,32,33,34) 0.2087 -DE/DX = 0.0 ! ! D118 D(31,32,33,49) -179.8947 -DE/DX = 0.0 ! ! D119 D(50,32,33,34) -179.7191 -DE/DX = 0.0 ! ! D120 D(50,32,33,49) 0.1775 -DE/DX = 0.0 ! ! D121 D(32,33,34,35) 0.13 -DE/DX = 0.0 ! ! D122 D(32,33,34,48) 179.9793 -DE/DX = 0.0 ! ! D123 D(49,33,34,35) -179.7662 -DE/DX = 0.0 ! ! D124 D(49,33,34,48) 0.083 -DE/DX = 0.0 ! ! D125 D(33,34,35,36) -0.188 -DE/DX = 0.0 ! ! D126 D(33,34,35,47) 179.7002 -DE/DX = 0.0 ! ! D127 D(48,34,35,36) 179.9632 -DE/DX = 0.0 ! ! D128 D(48,34,35,47) -0.1486 -DE/DX = 0.0 ! ! D129 D(34,35,36,31) -0.0902 -DE/DX = 0.0 ! ! D130 D(34,35,36,37) 179.5311 -DE/DX = 0.0 ! ! D131 D(47,35,36,31) -179.9785 -DE/DX = 0.0 ! ! D132 D(47,35,36,37) -0.3572 -DE/DX = 0.0 ! ! D133 D(31,36,37,38) 0.1053 -DE/DX = 0.0 ! ! D134 D(31,36,37,42) -179.6035 -DE/DX = 0.0 ! ! D135 D(35,36,37,38) -179.5493 -DE/DX = 0.0 ! ! D136 D(35,36,37,42) 0.7419 -DE/DX = 0.0 ! ! D137 D(36,37,38,30) -0.1083 -DE/DX = 0.0 ! ! D138 D(36,37,38,39) -179.3427 -DE/DX = 0.0 ! ! D139 D(42,37,38,30) 179.65 -DE/DX = 0.0 ! ! D140 D(42,37,38,39) 0.4157 -DE/DX = 0.0 ! ! D141 D(36,37,42,41) 179.6045 -DE/DX = 0.0 ! ! D142 D(36,37,42,43) -0.3016 -DE/DX = 0.0 ! ! D143 D(38,37,42,41) -0.0762 -DE/DX = 0.0 ! ! D144 D(38,37,42,43) -179.9823 -DE/DX = 0.0 ! ! D145 D(30,38,39,40) -179.5364 -DE/DX = 0.0 ! ! D146 D(30,38,39,46) 0.4088 -DE/DX = 0.0 ! ! D147 D(37,38,39,40) -0.4731 -DE/DX = 0.0 ! ! D148 D(37,38,39,46) 179.4721 -DE/DX = 0.0 ! ! D149 D(38,39,40,41) 0.2057 -DE/DX = 0.0 ! ! D150 D(38,39,40,45) -179.8915 -DE/DX = 0.0 ! ! D151 D(46,39,40,41) -179.7399 -DE/DX = 0.0 ! ! D152 D(46,39,40,45) 0.1629 -DE/DX = 0.0 ! ! D153 D(39,40,41,42) 0.1184 -DE/DX = 0.0 ! ! D154 D(39,40,41,44) 179.9809 -DE/DX = 0.0 ! ! D155 D(45,40,41,42) -179.784 -DE/DX = 0.0 ! ! D156 D(45,40,41,44) 0.0785 -DE/DX = 0.0 ! ! D157 D(40,41,42,37) -0.1822 -DE/DX = 0.0 ! ! D158 D(40,41,42,43) 179.7238 -DE/DX = 0.0 ! ! D159 D(44,41,42,37) 179.9557 -DE/DX = 0.0 ! ! D160 D(44,41,42,43) -0.1383 -DE/DX = 0.0 ! ! D161 D(2,53,54,55) -1.6896 -DE/DX = 0.0 ! ! D162 D(2,53,54,59) 175.4367 -DE/DX = 0.0 ! ! D163 D(61,53,54,55) -175.1756 -DE/DX = 0.0 ! ! D164 D(61,53,54,59) 1.9507 -DE/DX = 0.0 ! ! D165 D(2,53,61,60) -175.6617 -DE/DX = 0.0 ! ! D166 D(2,53,61,62) 5.4235 -DE/DX = 0.0 ! ! D167 D(54,53,61,60) -2.1173 -DE/DX = 0.0 ! ! D168 D(54,53,61,62) 178.9679 -DE/DX = 0.0 ! ! D169 D(53,54,55,56) 178.5773 -DE/DX = 0.0 ! ! D170 D(53,54,55,73) -1.3255 -DE/DX = 0.0 ! ! D171 D(59,54,55,56) 1.7775 -DE/DX = 0.0 ! ! D172 D(59,54,55,73) -178.1253 -DE/DX = 0.0 ! ! D173 D(53,54,59,58) -179.2992 -DE/DX = 0.0 ! ! D174 D(53,54,59,60) -1.0366 -DE/DX = 0.0 ! ! D175 D(55,54,59,58) -1.9124 -DE/DX = 0.0 ! ! D176 D(55,54,59,60) 176.3503 -DE/DX = 0.0 ! ! D177 D(54,55,56,57) -0.4692 -DE/DX = 0.0 ! ! D178 D(54,55,56,72) 179.7367 -DE/DX = 0.0 ! ! D179 D(73,55,56,57) 179.4342 -DE/DX = 0.0 ! ! D180 D(73,55,56,72) -0.36 -DE/DX = 0.0 ! ! D181 D(55,56,57,58) -0.7118 -DE/DX = 0.0 ! ! D182 D(55,56,57,71) 179.9541 -DE/DX = 0.0 ! ! D183 D(72,56,57,58) 179.0814 -DE/DX = 0.0 ! ! D184 D(72,56,57,71) -0.2527 -DE/DX = 0.0 ! ! D185 D(56,57,58,59) 0.592 -DE/DX = 0.0 ! ! D186 D(56,57,58,70) -178.7842 -DE/DX = 0.0 ! ! D187 D(71,57,58,59) 179.9242 -DE/DX = 0.0 ! ! D188 D(71,57,58,70) 0.548 -DE/DX = 0.0 ! ! D189 D(57,58,59,54) 0.68 -DE/DX = 0.0 ! ! D190 D(57,58,59,60) -177.037 -DE/DX = 0.0 ! ! D191 D(70,58,59,54) -179.9428 -DE/DX = 0.0 ! ! D192 D(70,58,59,60) 2.3402 -DE/DX = 0.0 ! ! D193 D(54,59,60,61) -0.2608 -DE/DX = 0.0 ! ! D194 D(54,59,60,65) -179.8654 -DE/DX = 0.0 ! ! D195 D(58,59,60,61) 177.6608 -DE/DX = 0.0 ! ! D196 D(58,59,60,65) -1.9438 -DE/DX = 0.0 ! ! D197 D(59,60,61,53) 1.4599 -DE/DX = 0.0 ! ! D198 D(59,60,61,62) -179.5236 -DE/DX = 0.0 ! ! D199 D(65,60,61,53) -178.8712 -DE/DX = 0.0 ! ! D200 D(65,60,61,62) 0.1453 -DE/DX = 0.0 ! ! D201 D(59,60,65,64) 179.2559 -DE/DX = 0.0 ! ! D202 D(59,60,65,66) -0.6144 -DE/DX = 0.0 ! ! D203 D(61,60,65,64) -0.3095 -DE/DX = 0.0 ! ! D204 D(61,60,65,66) 179.8202 -DE/DX = 0.0 ! ! D205 D(53,61,62,63) 178.9563 -DE/DX = 0.0 ! ! D206 D(53,61,62,69) -1.0615 -DE/DX = 0.0 ! ! D207 D(60,61,62,63) 0.1641 -DE/DX = 0.0 ! ! D208 D(60,61,62,69) -179.8536 -DE/DX = 0.0 ! ! D209 D(61,62,63,64) -0.311 -DE/DX = 0.0 ! ! D210 D(61,62,63,68) 179.7272 -DE/DX = 0.0 ! ! D211 D(69,62,63,64) 179.7065 -DE/DX = 0.0 ! ! D212 D(69,62,63,68) -0.2552 -DE/DX = 0.0 ! ! D213 D(62,63,64,65) 0.1497 -DE/DX = 0.0 ! ! D214 D(62,63,64,67) -179.8901 -DE/DX = 0.0 ! ! D215 D(68,63,64,65) -179.8887 -DE/DX = 0.0 ! ! D216 D(68,63,64,67) 0.0714 -DE/DX = 0.0 ! ! D217 D(63,64,65,60) 0.1677 -DE/DX = 0.0 ! ! D218 D(63,64,65,66) -179.9624 -DE/DX = 0.0 ! ! D219 D(67,64,65,60) -179.7923 -DE/DX = 0.0 ! ! D220 D(67,64,65,66) 0.0776 -DE/DX = 0.0 ! ! D221 D(1,74,75,76) 2.1013 -DE/DX = 0.0 ! ! D222 D(1,74,75,80) 179.672 -DE/DX = 0.0 ! ! D223 D(82,74,75,76) -177.4308 -DE/DX = 0.0 ! ! D224 D(82,74,75,80) 0.1398 -DE/DX = 0.0 ! ! D225 D(1,74,82,81) -179.7711 -DE/DX = 0.0 ! ! D226 D(1,74,82,83) 2.2745 -DE/DX = 0.0 ! ! D227 D(75,74,82,81) -0.2438 -DE/DX = 0.0 ! ! D228 D(75,74,82,83) -178.1982 -DE/DX = 0.0 ! ! D229 D(74,75,76,77) 178.5933 -DE/DX = 0.0 ! ! D230 D(74,75,76,94) -1.0374 -DE/DX = 0.0 ! ! D231 D(80,75,76,77) 1.2894 -DE/DX = 0.0 ! ! D232 D(80,75,76,94) -178.3413 -DE/DX = 0.0 ! ! D233 D(74,75,80,79) -179.0389 -DE/DX = 0.0 ! ! D234 D(74,75,80,81) 0.0147 -DE/DX = 0.0 ! ! D235 D(76,75,80,79) -1.2345 -DE/DX = 0.0 ! ! D236 D(76,75,80,81) 177.819 -DE/DX = 0.0 ! ! D237 D(75,76,77,78) -0.4605 -DE/DX = 0.0 ! ! D238 D(75,76,77,93) 179.7207 -DE/DX = 0.0 ! ! D239 D(94,76,77,78) 179.1744 -DE/DX = 0.0 ! ! D240 D(94,76,77,93) -0.6443 -DE/DX = 0.0 ! ! D241 D(76,77,78,79) -0.4328 -DE/DX = 0.0 ! ! D242 D(76,77,78,92) 179.9864 -DE/DX = 0.0 ! ! D243 D(93,77,78,79) 179.3851 -DE/DX = 0.0 ! ! D244 D(93,77,78,92) -0.1957 -DE/DX = 0.0 ! ! D245 D(77,78,79,80) 0.5015 -DE/DX = 0.0 ! ! D246 D(77,78,79,91) -179.1654 -DE/DX = 0.0 ! ! D247 D(92,78,79,80) -179.919 -DE/DX = 0.0 ! ! D248 D(92,78,79,91) 0.4141 -DE/DX = 0.0 ! ! D249 D(78,79,80,75) 0.3097 -DE/DX = 0.0 ! ! D250 D(78,79,80,81) -178.4493 -DE/DX = 0.0 ! ! D251 D(91,79,80,75) 179.9774 -DE/DX = 0.0 ! ! D252 D(91,79,80,81) 1.2184 -DE/DX = 0.0 ! ! D253 D(75,80,81,82) -0.1621 -DE/DX = 0.0 ! ! D254 D(75,80,81,86) 179.0776 -DE/DX = 0.0 ! ! D255 D(79,80,81,82) 178.7102 -DE/DX = 0.0 ! ! D256 D(79,80,81,86) -2.0501 -DE/DX = 0.0 ! ! D257 D(80,81,82,74) 0.2504 -DE/DX = 0.0 ! ! D258 D(80,81,82,83) 178.4036 -DE/DX = 0.0 ! ! D259 D(86,81,82,74) -179.1109 -DE/DX = 0.0 ! ! D260 D(86,81,82,83) -0.9578 -DE/DX = 0.0 ! ! D261 D(80,81,86,85) -178.9751 -DE/DX = 0.0 ! ! D262 D(80,81,86,87) 0.792 -DE/DX = 0.0 ! ! D263 D(82,81,86,85) 0.1882 -DE/DX = 0.0 ! ! D264 D(82,81,86,87) 179.9553 -DE/DX = 0.0 ! ! D265 D(74,82,83,84) 178.7814 -DE/DX = 0.0 ! ! D266 D(74,82,83,90) -0.7983 -DE/DX = 0.0 ! ! D267 D(81,82,83,84) 1.0512 -DE/DX = 0.0 ! ! D268 D(81,82,83,90) -178.5285 -DE/DX = 0.0 ! ! D269 D(82,83,84,85) -0.408 -DE/DX = 0.0 ! ! D270 D(82,83,84,89) 179.7759 -DE/DX = 0.0 ! ! D271 D(90,83,84,85) 179.1761 -DE/DX = 0.0 ! ! D272 D(90,83,84,89) -0.64 -DE/DX = 0.0 ! ! D273 D(83,84,85,86) -0.3369 -DE/DX = 0.0 ! ! D274 D(83,84,85,88) -179.9979 -DE/DX = 0.0 ! ! D275 D(89,84,85,86) 179.4783 -DE/DX = 0.0 ! ! D276 D(89,84,85,88) -0.1827 -DE/DX = 0.0 ! ! D277 D(84,85,86,81) 0.442 -DE/DX = 0.0 ! ! D278 D(84,85,86,87) -179.3245 -DE/DX = 0.0 ! ! D279 D(88,85,86,81) -179.8981 -DE/DX = 0.0 ! ! D280 D(88,85,86,87) 0.3354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.187918D+01 0.477641D+01 0.159324D+02 x -0.187917D+01 -0.477636D+01 -0.159322D+02 y 0.634461D-02 0.161264D-01 0.537918D-01 z 0.505436D-02 0.128469D-01 0.428527D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111203D+04 0.164785D+03 0.183348D+03 aniso 0.397134D+03 0.588492D+02 0.654786D+02 xx 0.104955D+04 0.155527D+03 0.173047D+03 yx -0.379864D+01 -0.562900D+00 -0.626311D+00 yy 0.108073D+04 0.160148D+03 0.178188D+03 zx -0.942784D+00 -0.139706D+00 -0.155444D+00 zy -0.213818D+03 -0.316846D+02 -0.352538D+02 zz 0.120580D+04 0.178681D+03 0.198810D+03 ---------------------------------------------------------------------- Dipole orientation: 6 0.00734366 -0.00474246 0.03494361 6 0.43208351 2.26271728 -1.30280997 6 0.48555294 2.23611407 -3.96314520 6 0.02403475 0.01929224 -5.32152301 6 -0.47010080 -2.20525097 -3.98752574 6 -0.44123479 -2.25308703 -1.32805693 7 -0.95579333 -4.55660960 -0.08994757 6 0.54193390 -6.75160579 -0.18593310 6 2.89449439 -7.12782428 -1.29908606 6 3.98449920 -9.50695046 -1.07527314 6 2.77110631 -11.46235565 0.23568603 6 0.42723429 -11.07175953 1.34741365 6 -0.71092006 -8.70070037 1.13549270 6 -3.08993891 -7.67932635 2.01429099 6 -3.19807122 -5.13921944 1.20755468 6 -5.31783530 -3.64368263 1.61995773 6 -7.32746002 -4.71254184 2.93141108 6 -7.23468748 -7.21498269 3.79331725 6 -5.12945511 -8.71200090 3.33160082 1 -5.07551533 -10.65851109 3.96606312 1 -8.83241683 -7.99135106 4.81148183 1 -8.99901538 -3.58395565 3.28586143 1 -5.41188308 -1.71745053 0.94419118 1 -0.51044763 -12.58367420 2.36198866 1 3.67474235 -13.29394557 0.37920441 1 5.81218841 -9.84881811 -1.93333496 1 3.85700964 -5.63120970 -2.30719078 6 -1.14846277 -4.42579528 -5.37069022 7 -1.73627337 -6.19009469 -6.50051480 7 0.05575525 0.02553133 -7.98800289 6 -1.91296990 0.84262073 -9.55950856 6 -4.28046568 1.78120490 -8.90883996 6 -5.90110222 2.44443679 -10.86734055 6 -5.18364563 2.17130631 -13.40308806 6 -2.82066549 1.21974714 -14.03411773 6 -1.15625145 0.54165992 -12.10180615 6 1.37450709 -0.49727738 -12.06821764 6 2.06423853 -0.79518976 -9.50682000 6 4.41280949 -1.73567028 -8.79271408 6 6.08365265 -2.40310954 -10.70705663 6 5.43325568 -2.13230802 -13.26111849 6 3.08855005 -1.17939645 -13.95526920 1 2.59610813 -0.96506747 -15.93172360 1 6.78027731 -2.67008062 -14.70619132 1 7.92639740 -3.14463932 -10.20888154 1 4.92980641 -1.94213717 -6.82384007 1 -2.27634551 1.00283205 -15.99662775 1 -6.49278488 2.70575487 -14.88377351 1 -7.75717282 3.18433863 -10.41870942 1 -4.84995734 1.98909092 -6.95470620 6 1.15766339 4.47480539 -5.32025792 7 1.74141287 6.25385558 -6.42885275 7 0.86880450 4.57501437 -0.04991674 6 3.06347840 5.23845006 1.28929235 6 5.22833022 3.82311520 1.74546865 6 7.17184084 4.96496754 3.09449994 6 6.97102160 7.46241752 3.95197395 6 4.82107993 8.88028726 3.44872723 6 2.84692416 7.77294973 2.09325110 6 0.44865610 8.70703534 1.17159890 6 -0.70719429 6.71373878 -0.17111581 6 -3.05264208 7.00190244 -1.32453868 6 -4.23487416 9.33852738 -1.11923018 6 -3.11785471 11.33732412 0.21152039 6 -0.78030334 11.03403283 1.36322281 1 0.08286619 12.57950366 2.39326579 1 -4.09127296 13.13403883 0.33853854 1 -6.05903304 9.61240222 -2.00857487 1 -3.94138382 5.47202662 -2.35065600 1 4.68276324 10.82350667 4.08064292 1 8.51919950 8.29741660 4.99983580 1 8.87632405 3.89806970 3.48176812 1 5.40496855 1.90156533 1.07589255 7 0.04806042 -0.03226934 2.70490208 6 1.86484499 -1.25547576 4.21028872 6 4.00269942 -2.60519669 3.49069724 6 5.52912447 -3.58786814 5.38858548 6 4.95508275 -3.22254962 7.94807525 6 2.83847551 -1.84397249 8.65541241 6 1.27678586 -0.84226059 6.77899059 6 -0.98395260 0.69003475 6.84876127 6 -1.69024466 1.16282702 4.31975648 6 -3.84579560 2.54687864 3.73321767 6 -5.27450480 3.49517275 5.72241542 6 -4.58633806 3.06450806 8.24338611 6 -2.44913488 1.65672790 8.81908740 1 -1.92604814 1.30477029 10.76779738 1 -5.74088610 3.83000429 9.75118604 1 -6.95789765 4.58494681 5.30689817 1 -4.41344737 2.87300139 1.79842995 1 2.40655588 -1.53862878 10.63411721 1 6.18369398 -4.01387752 9.38221395 1 7.19962262 -4.65320358 4.87047668 1 4.48373764 -2.88142786 1.52450651 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.187918D+01 0.477641D+01 0.159324D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.187918D+01 0.477641D+01 0.159324D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111203D+04 0.164785D+03 0.183348D+03 aniso 0.397134D+03 0.588492D+02 0.654786D+02 xx 0.120435D+04 0.178467D+03 0.198571D+03 yx -0.214247D+03 -0.317482D+02 -0.353246D+02 yy 0.108215D+04 0.160358D+03 0.178422D+03 zx 0.652297D+00 0.966605D-01 0.107549D+00 zy 0.332653D+01 0.492940D+00 0.548470D+00 zz 0.104958D+04 0.155531D+03 0.173052D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-36\Freq\RB3LYP\6-311+G(2d,p)\C56H32N6\PLAMPKIN\24-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\4CzIPN_C2_redo\\0,1\C,-0.018489144,-0.0024340562,0.003 9442701\C,0.6940602863,1.195807055,0.2227496619\C,2.1018649678,1.17707 16197,0.2473052568\C,2.8160711961,0.000744083,0.005109894\C,2.10548678 46,-1.1749171971,-0.2504997987\C,0.6981256315,-1.1954277187,-0.231354\ 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 25 days 15 hours 15 minutes 9.5 seconds. Elapsed time: 0 days 19 hours 22 minutes 31.9 seconds. File lengths (MBytes): RWF= 22377 Int= 0 D2E= 0 Chk= 342 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 24 09:59:57 2025.